Recent publications from use of the CASTEP electronic structure code

This is a static list which was last updated on 19th May 2017, 18:15


  • 2017 Han, GP; Wang, WN; Liu, B; Pei, CJ; Zhao, H; Liu, JF; Yang, HQ, " Visible-light photocatalysis in CdTe nanoflakes with exposed {111} facets and charge separation between polar CdTe {111}surfaces", APPLIED CATALYSIS B-ENVIRONMENTAL, Vol 208, Page 94-103. (Details and Link to paper)

  • 2017 Xu, Z; Li, YP; Liu, ZT, " Boron, nitrogen, and nickel impurities in GeC nanoribbons: A first-principles investigation", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 433, Page 53-58. (Details and Link to paper)

  • 2017 Shu, XY; Hu, LL; Li, GF; Lu, SQ; Wang, KL; Peng, P, " High-temperature oxidation resistance of the Ni60Ti alloy: An experimental and first-principles study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 706, Page 297-304. (Details and Link to paper)

  • 2017 Hou, DW; Yang, ZH; Pan, SL, " Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 706, Page 589-595. (Details and Link to paper)

  • 2017 Zhou, XL; Cao, HX; Zhou, ZB; Cao, JC; Yu, J, " Structural, electrical and optical properties of InGaZnO4 and In29Sn3O48: a first-principles study", JOURNAL OF COMPUTATIONAL ELECTRONICS, Vol 16, Issue 2, Page 280-286. (Details and Link to paper)

  • 2017 Wang, XT; Cheng, ZX; Guo, RK; Wang, JL; Rozale, H; Wang, LY; Yu, ZY; Liu, GD, " First-principles study of new quaternary Heusler compounds without 3d transition metal elements: ZrRhHfZ (Z = Al, Ga, In)", MATERIALS CHEMISTRY AND PHYSICS, Vol 193, Page 99-108. (Details and Link to paper)

  • 2017 Xiang, HM; Feng, ZH; Li, ZP; Zhou, YC, " Crystal structure, mechanical and thermal properties of Yb4Al2O9: A combination of experimental and theoretical investigations", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 37, Issue 6, Page 2491-2499. (Details and Link to paper)

  • 2017 Liu, YZ; Xing, JD; Li, YF; Sun, L; Wang, Y, " A first principles study of adhesion and electronic structure at Fe (110)/graphite (0001) interface", APPLIED SURFACE SCIENCE, Vol 405, Page 497-502. (Details and Link to paper)

  • 2017 Lu, WF; Li, CJ; Sarac, B; Sopu, D; Yi, JH; Tan, J; Stoica, M; Eckert, J, " Structural, elastic and electronic properties of CoZr in B2 and B33 structures under high pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 705, Page 445-455. (Details and Link to paper)

  • 2017 Krbal, M; Kolobov, AV; Fons, P; Mitrofanov, KV; Tamenori, Y; Hyot, B; Andre, B; Tominaga, J, " Detection of N-Te bonds in the as-deposited amorphous nitrogen-doped GeTe-based phase change alloys using N K-edge XANES spectroscopy and their impact on crystallization", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 704, Page 254-259. (Details and Link to paper)

  • 2017 Zhao, CY; Wang, XY, " First-principles study of the structural, electronic, elastic, and thermodynamic properties of Rh3Sc compound under high pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 704, Page 484-490. (Details and Link to paper)

  • 2017 Lu, Y; Zhao, HL; Li, K; Du, XF; Ma, YH; Chang, XW; Chen, N; Zheng, K; Swierczek, K, " Effective calcium doping at the B-site of BaFeO3-delta perovskite: towards low-cost and high-performance oxygen permeation membranes", JOURNAL OF MATERIALS CHEMISTRY A, Vol 5, Issue 17, Page 7999-8009. (Details and Link to paper)

  • 2017 Zhang, Q; Huang, Y; Peng, SQ; Zhang, YF; Shen, ZX; Cao, JJ; Ho, WK; Lee, SC; Pui, DYH, " Perovskite LaFeO3-SrTiO3 composite for synergistically enhanced NO removal under visible light excitation", APPLIED CATALYSIS B-ENVIRONMENTAL, Vol 204, Page 346-357. (Details and Link to paper)

  • 2017 Lu, YL; Dong, SJ; Zhou, BZ; Wang, N; Zhao, H; Wu, P, " First-principles prediction of magnetic salts: Case study of NaCl bulk and (001) surface doped with light non-metallic 2p-block elements", COMPUTATIONAL MATERIALS SCIENCE, Vol 132, Page 10-18. (Details and Link to paper)

  • 2017 Zhao, YF; Li, DC; Liu, ZM, " Phase Transitions and Electronic Properties for Zincblende-Derived and Wurtzite-Derived Stannite Cu2ZnSnS4 Under Pressure", JOURNAL OF ELECTRONIC MATERIALS, Vol 46, Issue 5, Page 2812-2821. (Details and Link to paper)

  • 2017 Xia, SH; Liu, L; Diao, Y; Kong, YK, " Study of residual gas adsorption on GaN nanowire arrays photocathode", APPLIED SURFACE SCIENCE, Vol 403, Page 623-627. (Details and Link to paper)

  • 2017 Zhang, RH; Leng, SL; Yang, YC; Shi, W; Lu, ZB, " Atomistic simulation of the mechanical properties of beta-SiC based on the first-principles", PHYSICA B-CONDENSED MATTER, Vol 512, Page 1-5. (Details and Link to paper)

  • 2017 Ye, CC; An, Q; Xu, SY; Ju, XH, " Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation", SURFACE AND INTERFACE ANALYSIS, Vol 49, Issue 5, Page 441-449. (Details and Link to paper)

  • 2017 Kong, T; Wei, XM; Zhu, GQ; Huang, YH, " First-principles studies on facet-dependent photocatalytic properties of BiOI {001} surface", JOURNAL OF MATERIALS SCIENCE, Vol 52, Issue 10, Page 5686-5695. (Details and Link to paper)

  • 2017 Wang, YF; Song, JM; Zheng, W; Pei, HL; Wang, XH; Wang, DA; Niu, GZ; Song, QG; Yang, F; Nan, JY, " Experimental and theoretical analysis of H and Ti co-doped ZnO transparent conductive films", CERAMICS INTERNATIONAL, Vol 43, Issue 7, Page 5396-5402. (Details and Link to paper)

  • 2017 Yang, RK; Zhu, CS; Wei, Q; Du, Z, " A first-principles study of the properties of four predicted novel phases of AlN", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 104, Page 68-78. (Details and Link to paper)

  • 2017 Wu, JY; Zhang, B; Zhan, YZ, " Explorations on TiOsX (X=B, C, N, O and Si) alloys for potential superhard materials from first-principle calculation", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 104, Page 207-213. (Details and Link to paper)

  • 2017 You, YR; Xu, GZ; Hu, F; Gong, YY; Liu, E; Peng, G; Xu, F, " Designing magnetic compensated states in tetragonal Mn3Ge-based Heusler alloys", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 429, Page 40-44. (Details and Link to paper)

  • 2017 Dong, MM; He, C; Zhang, WX, " A tunable and sizable bandgap of a g-C3N4/graphene/g-C3N4 sandwich heterostructure: a van der Waals density functional study", JOURNAL OF MATERIALS CHEMISTRY C, Vol 5, Issue 15, Page 3830-3837. (Details and Link to paper)

  • 2017 Su, J; Feng, LP; Zhang, Y; Liu, ZT, " Defect induced gap states in monolayer MoS2 control the Schottky barriers of Pt-mMoS(2) interfaces", APPLIED PHYSICS LETTERS, Vol 110, Issue 16, Article No. 161604. (Details and Link to paper)

  • 2017 Ali, MA; Hossain, MM; Jahan, N; Islam, AKMA; Naqib, SH, " Newly synthesized Zr2AlC, Zr-2(Al0.58Bi0.42)C, Zr-2(Al0.2Sn0.8)C, and Zr-2(Al0.3Sb0.7)C MAX phases: A DFT based first -principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 131, Page 139-145. (Details and Link to paper)

  • 2017 Lin, YM; Su, YL; Zhu, YH; Jiang, ZY; Shi, HL; Ding, X; Zhang, XD; Zhu, HY; Zhang, RQ, " The electronic structure and optical absorption of rutile TiO2 with La and N dopants from first-principles calculation", COMPUTATIONAL MATERIALS SCIENCE, Vol 131, Page 178-186. (Details and Link to paper)

  • 2017 Liang, ZZ; Wang, W; Zhang, M; Wu, F; Chen, JF; Xue, CY; Zhao, H, " Structural, mechanical and thermodynamic properties of ZrO2 polymorphs by first-principles calculation", PHYSICA B-CONDENSED MATTER, Vol 511, Page 10-19. (Details and Link to paper)

  • 2017 Fortes, AD; Wood, IG; Hudson-Edwards, KA; Gutmann, MJ, " Partitioning of Co2+ and Mn2+ into meridianiite (MgSO4 center dot 11H(2)O): Ternary solubility diagrams at 270 K; cation site distribution determined by single-crystal time-of-flight neutron diffraction and density functional theory", FLUID PHASE EQUILIBRIA, Vol 437, Page 1-13. (Details and Link to paper)

  • 2017 Pan, Y; Mao, PY; Jiang, H; Wan, YY; Guan, WM, " Insight into the effect of Mo and Re on mechanical and thermodynamic properties of NbSi2 based silicide", CERAMICS INTERNATIONAL, Vol 43, Issue 6, Page 5274-5282. (Details and Link to paper)

  • 2017 Du, JT; Dong, SJ; Lu, YL; Zhao, H; Feng, LF; Wang, LY, " Half-metallic ferromagnetic features in d(0) quaternary-Heusler compounds KCaCF and KCaCCl: A first-principles description", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 428, Page 250-254. (Details and Link to paper)

  • 2017 Song, T; Sun, XW; Tian, JH; Wei, XP; Wan, GX; Ma, Q, " The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 428, Page 287-292. (Details and Link to paper)

  • 2017 Wu, J; Huang, WQ; Yang, K; Wei, ZX; Peng, P; Huang, GF, " Electronic and optical properties of Cr-, B-doped, and (Cr, B)-codoped SrTiO3", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 31, Issue 9, Article No. 1750064. (Details and Link to paper)

  • 2017 Krzystyniak, M; Druzbicki, K; Romanelli, G; Gutmann, MJ; Rudic, S; Imberti, S; Fernandez-Alonso, F, " Nuclear dynamics and phase polymorphism in solid formic acid", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 13, Page 9064-9074. (Details and Link to paper)

  • 2017 Lei, XW; Yue, CY; Wang, S; Gao, H; Wang, W; Wang, N; Yin, YD, " Di-pyridyl organic cation directed hybrid cuprous halogenides: syntheses, crystal structures and photochromism and photocatalysis", DALTON TRANSACTIONS, Vol 46, Issue 13, Page 4209-4217. (Details and Link to paper)

  • 2017 Li, SL; Zhang, QY; Ma, CY; Zhang, C; Yi, Z; Pan, LJ, " Improvement of electrical-resistivity model for polycrystalline films of metals with non-spherical Fermi surface: A case for Os films", JOURNAL OF APPLIED PHYSICS, Vol 121, Issue 13, Article No. 134503. (Details and Link to paper)

  • 2017 Mazumder, N; Mandal, P; Roy, R; Ghorai, UK; Saha, S; Chattopadhyay, KK, " Negative capacitance in ZnO(1-x)Ch(x) (Ch=S, Se, Te): Role of localized charge recombination", JOURNAL OF APPLIED PHYSICS, Vol 121, Issue 13, Article No. 135702. (Details and Link to paper)

  • 2017 Liu, XK; Wu, J; Yu, WJ; Chen, L; Huang, ZH; Jiang, H; He, JZ; Liu, Q; Lu, YM; Zhu, DL; Liu, WJ; Cao, PJ; Han, S; Xiong, XB; Xu, WY; Ao, JP; Ang, KW; He, ZB, " Monolayer WxMo1-xS2 Grown by Atmospheric Pressure Chemical Vapor Deposition: Bandgap Engineering and Field Effect Transistors", ADVANCED FUNCTIONAL MATERIALS, Vol 27, Issue 13, Article No. 1606469. (Details and Link to paper)

  • 2017 Pluengphon, P; Bovornratanaraks, T; Pinsook, U, " Structural, electronic, optical and mechanical properties of InP alloyed with Zn, Si, Sn and S under pressure: First-principles calculation", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 700, Page 98-105. (Details and Link to paper)

  • 2017 Kang, YL; Zhang, Q; Fan, CZ; Hu, WP; Chen, C; Zhang, L; Yu, FR; Tian, YJ; Xu, B, " High pressure synthesis and thermoelectric properties of polycrystalline Bi2Se3", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 700, Page 223-227. (Details and Link to paper)

  • 2017 Zhuang, JC; Gao, N; Li, Z; Xu, X; Wang, JO; Zhao, JJ; Dou, SX; Du, Y, " Cooperative Electron-Phonon Coupling and Buckled Structure in Germanene on Au(111)", ACS NANO, Vol 11, Issue 4, Page 3553-3559. (Details and Link to paper)

  • 2017 Liu, L; Lin, MH; Liu, ZB; Sun, HG; Zhao, X, " Density Functional Theory Study of CO2 and H2O Adsorption on a Monoclinic WO3(001) Surface", CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, Vol 33, Issue 2, Page 255-260. (Details and Link to paper)

  • 2017 Zapata-Solvas, E; Christopoulos, SRG; Ni, N; Parfitt, DC; Horlait, D; Fitzpatrick, ME; Chroneos, A; Lee, WE, " Experimental synthesis and density functional theory investigation of radiation tolerance of Zr-3(Al1-xSix)C-2 MAX phases", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 100, Issue 4, Page 1377-1387. (Details and Link to paper)

  • 2017 Chong, XY; Jiang, YH; Zhou, R; Feng, J, " Multialloying effect on thermophysical properties of Cr7C3-type carbides", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 100, Issue 4, Page 1588-1597. (Details and Link to paper)

  • 2017 Geers, C; Babic, V; Mortazavi, N; Halvarsson, M; Jonsson, B; Johansson, LG; Panas, I; Svensson, JE, " Properties of Alumina/Chromia Scales in N-2-Containing Low Oxygen Activity Environment Investigated by Experiment and Theory", OXIDATION OF METALS, Vol 87, Issue 3-4, Page 321-332. (Details and Link to paper)

  • 2017 Potter, ME; O'Malley, AJ; Chapman, S; Kezina, J; Newland, SH; Silverwood, IP; Mukhopadhyay, S; Carravetta, M; Mezza, TM; Parker, SF; Catlow, CRA; Raja, R, " Understanding the Role of Molecular Diffusion and Catalytic Selectivity in Liquid-Phase Beckmann Rearrangement", ACS CATALYSIS, Vol 7, Issue 4, Page 2926-2934. (Details and Link to paper)

  • 2017 Dai, FZ; Zhou, YC; Sun, W, " Segregation of solute atoms (Y, Nb, Ta, Mo and W) in ZrB2 grain boundaries and their effects on grain boundary strengths: A first-principles investigation", ACTA MATERIALIA, Vol 127, Page 312-318. (Details and Link to paper)

  • 2017 Du, JT; Dong, SJ; Zhou, BZ; Zhao, H; Feng, LF, " Spin-gapless and half-metallic ferromagnetism in potassium and calcium delta-doped GaN digital magnetic heterostructures for possible spintronic applications: insights from first principles", APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, Vol 123, Issue 4, Article No. 220. (Details and Link to paper)

  • 2017 Shen, T; Dai, HL; Song, MX; Liu, HC; Wei, XL, " Structure and Magnetic Properties of Ce-Substituted Yttrium Iron Garnet Prepared by Conventional Sintering Techniques", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 30, Issue 4, Page 937-941. (Details and Link to paper)

  • 2017 Song, T; Tian, JH; Ma, Q; Sun, XW; Liu, ZJ, " Electronic Structure, Phase Stability, and Elastic Properties of Inverse Heusler Compound Mn2RuSi at High Pressure", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 30, Issue 4, Page 951-958. (Details and Link to paper)

  • 2017 Ridzwan, MH; Yaakob, MK; Taib, MFM; Ali, AMM; Hassan, OH; Yahya, MZA, " Investigation of structural, electronic and optical properties of hexagonal LuFeO3 using first principles LDA plus U", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 4, Article No. 44001. (Details and Link to paper)

  • 2017 Shi, LB; Li, MBA; Xiu, XM; Liu, XY; Zhang, KC; Li, CR; Dong, HK, " First principles calculations of La2O3/GaAs interface properties under biaxial strain and hydrostatic pressure", PHYSICA B-CONDENSED MATTER, Vol 510, Page 13-21. (Details and Link to paper)

  • 2017 Peng, CL; Min, FF; Liu, LY; Jun, C, " The adsorption of CaOH+ on (001) basal and (010) edge surface of Na-montmorillonite: a DFT study", SURFACE AND INTERFACE ANALYSIS, Vol 49, Issue 4, Page 267-277. (Details and Link to paper)

  • 2017 Mulwa, WM; Dejene, BF; Onani, MO; Ouma, CNM, " Effect of Cu2+ doping on the structural, electronic and optical properties of ZnAl2O4: A combined experimental and DFT plus U study", JOURNAL OF LUMINESCENCE, Vol 184, Page 7-16. (Details and Link to paper)

  • 2017 Liu, SP; Zhao, M; Gao, W; Jacob, T; Jiang, Q, " Nature of the electrochemical HClO4/Pt(111) interface", APPLIED SURFACE SCIENCE, Vol 400, Page 426-433. (Details and Link to paper)

  • 2017 Li, YF; Xiao, B; Sun, L; Gao, YM; Ma, SQ; Yi, DW, " Pressure dependence of thermal physical properties of A-type R2O3 (R=Y, La): A first-principles study", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 103, Page 49-58. (Details and Link to paper)

  • 2017 Liu, CY; Zhang, YH; Dong, F; Reshak, AH; Ye, LQ; Pinna, N; Zeng, C; Zhang, TR; Huang, HW, " Chlorine intercalation in graphitic carbon nitride for efficient photocatalysis", APPLIED CATALYSIS B-ENVIRONMENTAL, Vol 203, Page 465-474. (Details and Link to paper) [Cited 3 times]

  • 2017 Liu, L; Liu, ZB; Sun, HG; Zhao, X, " Morphological effects of Au-13 clusters on the adsorption of CO2 over anatase TiO2(101)", APPLIED SURFACE SCIENCE, Vol 399, Page 469-479. (Details and Link to paper)

  • 2017 Xu, Z; Li, YP; Tan, TT; Liu, ZT, " Embedding germanium in graphene: A density functional theory study", APPLIED SURFACE SCIENCE, Vol 399, Page 742-750. (Details and Link to paper)

  • 2017 Sun, L; Gao, YM; Yoshida, K; Yano, T; Wang, W, " Prediction on structural, mechanical and thermal properties of Al4SiC4, Al4C3 and 4H-SiC under high pressure by first-principles calculation", MODERN PHYSICS LETTERS B, Vol 31, Issue 9, Article No. 1750080. (Details and Link to paper)

  • 2017 Yan, XH; Lin, YN, " Effects of Ga content on the stability of Fe-X (X=6:25, 12:5, 18:75, 25at.% Ga) alloys fromf irst-principles calculation", MODERN PHYSICS LETTERS B, Vol 31, Issue 9, Article No. 1750098. (Details and Link to paper)

  • 2017 Li, XH; da Silva, MC; Salahub, DR, " First-principles calculations of the structural, mechanical, electronic and bonding properties of (CrB2)(n) CrAl with n=1, 2, 3", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 698, Page 291-303. (Details and Link to paper)

  • 2017 Jiang, Z; Guo, SY; Fang, T, " Theoretical investigation on the dehydrogenation mechanism of CH3OH on Cu (100) surface", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 698, Page 617-625. (Details and Link to paper)

  • 2017 Dalal, M; Taxak, VB; Dalal, J; Khatkar, A; Chahar, S; Devi, R; Khatkar, SP, " Crystal structure and Judd-Ofelt properties of a novel color tunable blue-white-red Ba5Zn4Y8O21:Eu3+ nanophosphor for near-ultraviolet based WLEDs", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 698, Page 662-672. (Details and Link to paper)

  • 2017 Shi, XM; Li, JC; Lang, XY; Jiang, Q, " Enhanced Sodium-Ion Mobility and Electronic Transport of Hydrogen-Incorporated V2O5 Electrode Materials", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 121, Issue 11, Page 5974-5982. (Details and Link to paper)

  • 2017 Yang, YC; Huang, WQ; Xu, L; Hu, WY; Peng, P; Huang, GF, " Hybrid TiO2/graphene derivatives nanocomposites: is functionalized graphene better than pristine graphene for enhanced photocatalytic activity?", CATALYSIS SCIENCE & TECHNOLOGY, Vol 7, Issue 6, Page 1423-1432. (Details and Link to paper)

  • 2017 Guo, HJ; Wang, YH; Li, G; Liu, J; Feng, P; Liu, DW, " Cyan emissive super-persistent luminescence and thermoluminescence in BaZrSi3O9: Eu2+, Pr3+ phosphors", JOURNAL OF MATERIALS CHEMISTRY C, Vol 5, Issue 11, Page 2844-2851. (Details and Link to paper)

  • 2017 Pan, Y; Zhu, J; Luo, J, " Role of Ru concentration on structure, mechanical and thermodynamic properties of Ru-Al compounds", MATERIALS & DESIGN, Vol 118, Page 146-151. (Details and Link to paper)

  • 2017 Wang, YY; Huang, P; Ye, M; Quhe, R; Pan, YY; Zhang, H; Zhong, HX; Shi, JJ; Lu, J, " Many-body Effect, Carrier Mobility, and Device Performance of Hexagonal Arsenene and Antimonene", CHEMISTRY OF MATERIALS, Vol 29, Issue 5, Page 2191-2201. (Details and Link to paper)

  • 2017 Li, R; Wang, SH; Chen, XX; Lu, J; Fu, ZH; Li, Y; Xu, G; Zheng, FK; Guo, GC, " Highly Anisotropic and Water Molecule-Dependent Proton Conductivity in a 2D Homochiral Copper(II) Metal-Organic Framework", CHEMISTRY OF MATERIALS, Vol 29, Issue 5, Page 2321-2331. (Details and Link to paper)

  • 2017 Yin, XM; Wang, YX; Bai, XJ; Wang, YM; Chen, LH; Xiao, CL; Diwu, J; Du, SY; Chai, ZF; Albrecht-Schmitt, TE; Wang, S, " Rare earth separations by selective borate crystallization", NATURE COMMUNICATIONS, Vol 8, Article No. 14438. (Details and Link to paper)

  • 2017 Hensley, AJR; Ghale, K; Rieg, C; Dang, T; Anderst, E; Studt, F; Campbell, CT; McEwen, JS; Xu, Y, " DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 121, Issue 9, Page 4937-4945. (Details and Link to paper)

  • 2017 Jiang, JK; Liang, QH; Meng, RS; Yang, Q; Tan, CJ; Sun, X; Chen, XP, " Exploration of new ferromagnetic, semiconducting and biocompatible Nb3X8 (X = Cl, Br or I) monolayers with considerable visible and infrared light absorption", NANOSCALE, Vol 9, Issue 9, Page 2992-3001. (Details and Link to paper)

  • 2017 Lin, PC; Chen, YR; Hsu, KT; Lin, TN; Tung, KL; Shen, JL; Liu, WR, " Nano-sized graphene flakes: insights from experimental synthesis and first principles calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 9, Page 6338-6344. (Details and Link to paper)

  • 2017 Ma, SL; Bao, K; Tao, Q; Zhu, PW; Ma, T; Liu, B; Liu, YZ; Cui, T, " Manganese mono-boride, an inexpensive room temperature ferromagnetic hard material", SCIENTIFIC REPORTS, Vol 7, Article No. 43759. (Details and Link to paper)

  • 2017 Hu, JQ; Xie, M; Chen, JL; Liu, MM; Chen, YT; Wang, S; Wang, SB; Li, AK, " First principles study of electronic and elastic properties of Ti(3)AC(2) (A = Si, Sn, Al, Ge) phases", ACTA PHYSICA SINICA, Vol 66, Issue 5, Article No. 57102. (Details and Link to paper)

  • 2017 Liu, N; Wei, Y; Ma, XG; Zhu, L; Xu, GW; Chu, L; Huang, CY, " Theoretical study on the stability and photoelectric properties of APbI(3) perovskite", ACTA PHYSICA SINICA, Vol 66, Issue 5, Article No. 57103. (Details and Link to paper)

  • 2017 Ma, WQ; Zhang, J, " Theoretical investigations on phase stability, elastic constants and electronic structures of Ga3Zr polymorphs under high pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 696, Page 1010-1018. (Details and Link to paper)

  • 2017 Jiang, WQ; Cao, SL, " Effect of Al on the dehydrogenation of LiBH4 from first-principles calculations", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 42, Issue 9, Page 6181-6188. (Details and Link to paper)

  • 2017 Liu, SY; Meng, Y; Liu, SY; Li, DJ; Li, YP; Liu, YD; Shen, YG; Wang, SW, " Phase stability, electronic structures, and superconductivity properties of the BaPb1-xBixO3 and Ba1-xKxBiO3 perovskites", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 100, Issue 3, Page 1221-1230. (Details and Link to paper)

  • 2017 Meng, ZS; Mo, XM; Cheng, X; Zhou, YL; Tao, XM; Ouyang, YF, " Interactions between Er dopant and intrinsic point defects of ZnO: a first-principles study", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 3, Article No. 35903. (Details and Link to paper)

  • 2017 Gao, PF; Zhang, R; Wang, XZ, " Pressure induced self-doping and dependence of critical temperature in stoichiometry YBa2Cu3O6.95 predicted by first-principle and BVS calculations", AIP ADVANCES, Vol 7, Issue 3, Article No. 35215. (Details and Link to paper)

  • 2017 Wang, SY; Zhang, XL; Zhang, YX; Mao, JJ; Yang, ZX, " Efficient noble metal nanocatalysts supported on HfC(001) for O-2 dissociation", AIP ADVANCES, Vol 7, Issue 3, Article No. 35015. (Details and Link to paper)

  • 2017 Zhang, B; Feng, ML; Li, J; Hai, QQ; Qi, XH; Huang, XY, " Syntheses, Crystal Structures, and Optical and Photocatalytic Properties of Four Small-Amine-Molecule-Directed M-Sn-Q (M = Zn, Ag; Q = S, Se) Compounds", CRYSTAL GROWTH & DESIGN, Vol 17, Issue 3, Page 1235-1244. (Details and Link to paper)

  • 2017 Zhou, DW; Xu, SH; Zhang, LJ; Peng, Y; Liu, JS, " Microstructure, mechanical properties, and electronic simulations of steel/aluminum alloy joint during deep penetration laser welding", INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, Vol 89, Issue 1-4, Page 377-387. (Details and Link to paper)

  • 2017 Li, JP; Meng, SH; Niu, JH; Lu, HT, " Electronic structures and optical properties of monoclinic ZrO2 studied by first-principles local density approximation plus U approach", JOURNAL OF ADVANCED CERAMICS, Vol 6, Issue 1, Page 43-49. (Details and Link to paper)

  • 2017 Zhang, X; Gui, WH; Wu, Q; Zeng, QF, " Structural, phonon, mechanical, optical, and thermodynamic properties of stable beta-La2S3 from first-principles calculations", JOURNAL OF RARE EARTHS, Vol 35, Issue 3, Page 271-279. (Details and Link to paper)

  • 2017 Azhar, NS; Taib, MFM; Hassan, OH; Yahya, MZA; Ali, AMM, " Structural, electronic and optical properties of Bi2O3 polymorphs by first-principles calculations for photocatalytic water splitting", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 3, Article No. 34002. (Details and Link to paper)

  • 2017 Wen, ZQ; Zhao, YH; Hou, H; Tian, JZ; Han, PD, " First-principles study of Ni-Al intermetallic compounds under various temperature and pressure", SUPERLATTICES AND MICROSTRUCTURES, Vol 103, Page 9-18. (Details and Link to paper)

  • 2017 Liang, JS; Liu, LB; Xu, GL; Wang, X; Zhang, LG; Shi, X; Tao, XM, " Compositional screening of Zr-Nb-Mo alloys with CALPHAD-type model for promising bio-medical implants", CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, Vol 56, Page 196-206. (Details and Link to paper)

  • 2017 Lu, PX; Zhao, RX, " Electronic Structure and Thermoelectric Power Factor of NaxCoO2 from First-Principles Calculation", CHINESE PHYSICS LETTERS, Vol 34, Issue 3, Article No. 37101. (Details and Link to paper)

  • 2017 Xiong, HH; Zhang, HH; Zhang, HN; Zhou, Y, " Effects of alloying elements X (X=Zr, V, Cr, Mn, Mo, W, Nb, Y) on ferrite/TiC heterogeneous nucleation interface: first-principles study", JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, Vol 24, Issue 3, Page 328-334. (Details)

  • 2017 An, XY; Zeng, TX; Ren, WY, " Structural, electronic and optical properties of BeH2: A density functional theory study", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 3, Article No. 36302. (Details and Link to paper)

  • 2017 An, XY; Geng, F; Ren, WY; Yang, H; He, Z; Wang, FY; Zeng, TX, " The mechanical, electronic and optical properties of KH under high pressure: a density functional theory study", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 3, Article No. 36201. (Details and Link to paper)

  • 2017 Song, QS; Yu, HT; Xie, Y; Yi, TF; Xiong, ZC, " Understanding the thermal stability and bonding characteristic of Li (x) Ni0.5Mn1.5O4 as cathode materials for lithium-ion battery from first principles", IONICS, Vol 23, Issue 3, Page 559-565. (Details and Link to paper)

  • 2017 Xu, N; Pu, G; Meng, L, " Influence of low-temperature heat treatment on electronic properties in Cu2ZnSn(S,Se)(4)/CdS solar cells", JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, Vol 28, Issue 6, Page 4744-4749. (Details and Link to paper)

  • 2017 Ali, MA; Khatun, MR; Jahan, N; Hossain, MM, " Comparative study of Mo2Ga2C with superconducting M A X phase Mo2GaC: First-principles calculations", CHINESE PHYSICS B, Vol 26, Issue 3, Article No. 33102. (Details and Link to paper)

  • 2017 Liu, YH; Chong, XY; Jiang, YH; Feng, J, " Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations", CHINESE PHYSICS B, Vol 26, Issue 3, Article No. 37102. (Details and Link to paper)

  • 2017 Islam, AKMFU; Liton, MNH; Islam, HMT; Al Helal, M; Kamruzzaman, M, " Mechanical and thermodynamical stability of BiVO4 polymorphs using first-principles study", CHINESE PHYSICS B, Vol 26, Issue 3, Article No. 36301. (Details and Link to paper)

  • 2017 Wu, XK; Huang, WQ; Huang, ZM; Qin, CJ; Dong, TG; Wang, G; Tang, YL, " Band structure of silicon and germanium thin films based on first principles", CHINESE PHYSICS B, Vol 26, Issue 3, Article No. 37302. (Details and Link to paper)

  • 2017 Du, JT; Feng, LF; Wang, XT; Liu, JJ; Qin, Z; Yang, JT; Wang, LY, " Half-Metallicity of the Fe-Based Single Atomic Chains in CoFeTiAl Quaternary Semiconductor", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 30, Issue 3, Page 597-602. (Details and Link to paper)

  • 2017 Li, XC; Shi, JH; Chen, H; Wan, RD; Leng, CY; Chen, S; Lei, Y, " A DFT study on the modification mechanism of (Cr, C) co-doping for the electronic and optical properties of anatase TiO2", COMPUTATIONAL MATERIALS SCIENCE, Vol 129, Page 295-303. (Details and Link to paper)

  • 2017 Jeem, M; Zhang, L; Ishioka, J; Shibayama, T; Iwasaki, T; Kato, T; Watanabe, S, " Tuning Optoelectrical Properties of ZnO Nanorods with Excitonic Defects via Submerged Illumination", NANO LETTERS, Vol 17, Issue 3, Page 2088-2093. (Details and Link to paper) [Cited 2 times]

  • 2017 Surucu, G; Kaderoglu, C; Deligoz, E; Ozisik, H, " Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration", MATERIALS CHEMISTRY AND PHYSICS, Vol 189, Page 90-95. (Details and Link to paper)

  • 2017 Ding, YH; Xu, R, " First-principles study of the Al(001)-A1(3)Nb(001) interfacial properties", SURFACE SCIENCE, Vol 657, Page 104-110. (Details and Link to paper)

  • 2017 Ghosh, S; Suryanarayana, P, " SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters", COMPUTER PHYSICS COMMUNICATIONS, Vol 212, Page 189-204. (Details and Link to paper)

  • 2017 Li, XQ; Liang, HQ; Cao, Z; Xiao, Q; Xiao, ZL; Song, LB; Chen, D; Wang, FL, " Simple and rapid mercury ion selective electrode based on 1-undecanethiol assembled Au substrate and its recognition mechanism", MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, Vol 72, Page 26-33. (Details and Link to paper)

  • 2017 Zhang, SL; Guo, SY; Huang, YX; Zhu, Z; Cai, B; Xie, MQ; Zhou, WH; Zeng, HB, " Two-dimensional SiP: an unexplored direct band-gap semiconductor", 2D MATERIALS, Vol 4, Issue 1, Article No. 15030. (Details and Link to paper)

  • 2017 Liu, S; Huang, SL; Li, HP; Zhang, Q; Li, CS; Liu, XJ; Meng, J; Tian, Y, " Tunable electronic behavior in 3d transition metal doped 2H-WSe2", PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol 87, Page 295-300. (Details and Link to paper)

  • 2017 Ning, H; Zhou, ZY; Zhang, ZY; Zhou, WZ; Li, GX; Guo, J, " Hydrogen dissociation and incorporation on Mg17Al12(100) surface: A density functional theory study", APPLIED SURFACE SCIENCE, Vol 396, Page 851-856. (Details and Link to paper)

  • 2017 Jiang, Z; Qin, P; Fang, T, " Decomposition mechanism of formic acid on Cu (111) surface: A theoretical study", APPLIED SURFACE SCIENCE, Vol 396, Page 857-864. (Details)

  • 2017 Zhou, J; Wu, XH, " Alloy engineering of electronic and optical properties of tetragonal monolayer zinc chalcogenides", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 695, Page 1392-1396. (Details and Link to paper)

  • 2017 Zhao, XB; Yuan, XM; Liu, S; Zhao, CC; Wang, CX; Zhou, YF; Yang, QX, " Investigation on WC/LaAlO3 heterogeneous nucleation interface by first-principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 695, Page 1753-1762. (Details and Link to paper)

  • 2017 Meng, FB; Hao, HY; Ma, YX; Guo, XM; Luo, HZ, " Site preference of Zr in Heusler alloys Zr2YAl (Y = Cr, Mn, Fe, Co, Ni) and its influence on the electronic properties", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 695, Page 2995-3001. (Details and Link to paper)

  • 2017 Liu, N; Dong, L; Jin, SX; Wan, RX; Gu, HQ; Li, DJ, " Significant impact of individual surface and modulation structure on mechanical properties of NbN/NbB2 multilayers", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 695, Page 3225-3232. (Details and Link to paper)

  • 2017 Dai, FZ; Zhou, YC, " Reducing the Ideal Shear Strengths of ZrB2 by High Efficient Alloying Elements (Ag, Au, Pd and Pt)", SCIENTIFIC REPORTS, Vol 7, Article No. 43416. (Details and Link to paper)

  • 2017 Tan, CL; Tai, ZP; Zhang, K; Tian, XH; Cai, W, " Simultaneous enhancement of magnetic and mechanical properties in Ni-Mn-Sn alloy by Fe doping", SCIENTIFIC REPORTS, Vol 7, Article No. 43387. (Details and Link to paper)

  • 2017 Lei, TY; Chen, W; Huang, JW; Yan, CY; Sun, HX; Wang, C; Zhang, WL; Li, YR; Xiong, J, " Multi- Functional Layered WS2 Nanosheets for Enhancing the Performance of Lithium-Sulfur Batteries", ADVANCED ENERGY MATERIALS, Vol 7, Issue 4, Article No. 1601843. (Details and Link to paper) [Cited 2 times]

  • 2017 Liu, GN; Jiang, XM; Fan, QS; Hussain, MB; Li, K; Sun, H; Li, XY; Liu, WQ; Li, CC, " Water Stability Studies of Hybrid lodoargentates Containing N-Alkylated or N-Protonated Structure Directing Agents: Exploring Noncentrosymmetric Hybrid Structures", INORGANIC CHEMISTRY, Vol 56, Issue 4, Page 1906-1918. (Details and Link to paper)

  • 2017 Yahya, N; Alqasem, B; Irfan, M; Qureshi, S; Rehman, ZU; Shafie, A; Soleimani, H, " The effect of saturation magnetization of nanocatalyst and oscillating magnetic field for green urea synthesis", PHYSICA B-CONDENSED MATTER, Vol 507, Page 95-106. (Details and Link to paper)

  • 2017 Ma, LS; Duan, YH; Li, RY, " Structural, elastic and electronic properties of C14-type Al2M (M= Mg, Ca, Sr and Ba) Laves phases", PHYSICA B-CONDENSED MATTER, Vol 507, Page 147-155. (Details and Link to paper)

  • 2017 Song, T; Ma, Q; Sun, XW; Liu, ZJ; Wei, XP; Tian, JH, " High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn2RuSi by first-principles and quasi-harmonic Debye model", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 424, Page 359-364. (Details and Link to paper)

  • 2017 Zhang, J; Qu, H; Yan, S; Wu, G; Yu, XF; Peng, P, " Enhanced hydrogen diffusion in magnesium based hydride induced by strain and doping from first principle study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 694, Page 687-693. (Details and Link to paper)

  • 2017 Li, XH; Zhang, RZ, " First-principle study on the structural, elastic and electronic properties of CrB4 hard material under different pressures", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 694, Page 733-738. (Details and Link to paper)

  • 2017 Feng, LP; Su, J; Liu, ZT, " Characteristics of lateral and hybrid heterostructures based on monolayer MoS2: a computational study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 6, Page 4741-4750. (Details and Link to paper)

  • 2017 Fu, LJ; Yang, HM; Hu, YH; Wu, D; Navrotsky, A, " Tailoring Mesoporous gamma-Al2O3 Properties by Transition Metal Doping: A Combined Experimental and Computational Study", CHEMISTRY OF MATERIALS, Vol 29, Issue 3, Page 1338-1349. (Details and Link to paper)

  • 2017 Xu, SM; Yan, H; Wei, M, " Band Structure Engineering of Transition-Metal-Based Layered Double Hydroxides toward Photocatalytic Oxygen Evolution from Water: A Theoretical-Experimental Combination Study", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 121, Issue 5, Page 2683-2695. (Details and Link to paper)

  • 2017 Ling, CC; Ye, XJ; Zhang, JH; Zhang, JF; Zhang, SJ; Meng, SG; Fu, XL; Chen, SF, " Solvothermal synthesis of CdIn2S4 photocatalyst for selective photosynthesis of organic aromatic compounds under visible light", SCIENTIFIC REPORTS, Vol 7, Article No. 27. (Details and Link to paper)

  • 2017 Yang, Q; Zhang, SL; Chen, XP; Cai, M; Tan, CJ, " Fluorosilicene/chlorosilicene bilayer semiconductor with tunable electronic and optical properties", JOURNAL OF APPLIED PHYSICS, Vol 121, Issue 5, Article No. 55701. (Details and Link to paper)

  • 2017 Jong, JY; Zhu, JC; Jon, MG; Zhou, Y; Kim, J; Yan, JH, " Theoretical investigation of stabilities and physical properties of low cost Fe-based full-Heusler materials", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 693, Page 462-467. (Details and Link to paper)

  • 2017 Wu, J; Chong, XY; Jiang, YH; Feng, J, " Stability, electronic structure, mechanical and thermodynamic properties of Fe-Si binary compounds", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 693, Page 859-870. (Details and Link to paper)

  • 2017 Wu, Z; Zhu, LY; Yang, FS; Jiang, Z; Zhang, ZX, " First-principles insights into influencing mechanisms of metalloid B on Mg-based hydrides", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 693, Page 979-988. (Details and Link to paper)

  • 2017 Ma, YX; Ni, ZN; Luo, HZ; Liu, HY; Meng, FB; Liu, EK; Wang, WH; Wu, GH, " Site preference, electronic structure and possible martensitic transformation in Heusler alloys Ni(2)CoZ (Z = Al, Ga, In, Si, Ge, Sn, Sb)", INTERMETALLICS, Vol 81, Page 1-8. (Details and Link to paper)

  • 2017 Liu, YH; Chong, XY; Jiang, YH; Zhou, R; Feng, J, " Mechanical properties and electronic structures of Fe-Al intermetallic", PHYSICA B-CONDENSED MATTER, Vol 506, Page 1-11. (Details and Link to paper)

  • 2017 Fortes, AD; Knight, KS; Wood, IG, " Structure, thermal expansion and incompressibility of MgSO4.9H(2)O, its relationship to meridianiite (MgSO4.11H(2)O) and possible natural occurrences", AND MATERIALS, Vol 73, Page 47-64. (Details and Link to paper)

  • 2017 Fan, JY; Zheng, ZY; Su, Y; Zhao, JJ, " First-principle simulation of solid nitrobenzene under uniaxial compression", ACTA PHYSICA SINICA, Vol 66, Issue 3, Article No. 36101. (Details and Link to paper)

  • 2017 Chen, L; Fang, H; Xie, QY, " DFT study of the structural transformations and absorption properties of crystalline 2,6-dimethyl-4-(diphenylmethylene)-2,5-cyclohexadienone under hydrostatic compression", INTERNATIONAL JOURNAL OF MODERN PHYSICS C, Vol 28, Issue 2, Article No. 1750027. (Details and Link to paper)

  • 2017 Wang, XT; Cheng, ZX; Khenata, R; Rozale, H; Wang, JL; Wang, LY; Guo, RK; Liu, GD, " A first-principle investigation of spin-gapless semiconductivity, half-metallicity, and fully-compensated ferrimagnetism property in Mn2ZnMg inverse Heusler compound", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 423, Page 285-290. (Details and Link to paper)

  • 2017 Zhou, T; Feng, Y; Chen, XR; Yuan, HK; Chen, H, " Half-metallicity and magnetism of Ti2Ni1-x CoxAl1-y Si-y inverse Heusler alloys", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 423, Page 306-313. (Details and Link to paper)

  • 2017 Wang, J; You, JL; Sobol, AA; Lu, LM; Wang, M; Wu, J; Lv, XM; Wan, SM, " In-situ high temperature Raman spectroscopic study on the structural evolution of Na2W2O7 from the crystalline to molten states", JOURNAL OF RAMAN SPECTROSCOPY, Vol 48, Issue 2, Page 298-304. (Details and Link to paper)

  • 2017 Zhang, H; Hu, T; Li, ZJ; Zhang, YH; Hu, MM; Wang, XH; Zhou, YC, " Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 100, Issue 2, Page 724-731. (Details and Link to paper)

  • 2017 Wang, T; Guo, W; Wen, LW; Liu, Y; Zhang, B; Sheng, K; Yin, Y, " Ab initio Study of Tunable Band Gap of Monolayer and Bilayer Phosphorene by the Vertical Electronic Field", JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, Vol 32, Issue 1, Page 213-216. (Details and Link to paper)

  • 2017 Lippens, PE; El Khalifi, M; Womes, M, " Electronic structures of SnS and SnS2", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 254, Issue 2, Article No. 1600194. (Details and Link to paper)

  • 2017 Sun, HF; Tian, SG; Jin, Y, " First-Principle Investigation on Nb Doping Promoting gamma '-> gamma '' Phase Transformation in Ni-Based Superalloy", RARE METAL MATERIALS AND ENGINEERING, Vol 46, Issue 2, Page 449-455. (Details)

  • 2017 Petrova, NV; Yakovkin, IN, " DFT CALCULATIONS OF THE ELECTRONIC STRUCTURE AND INTERLAYER INTERACTION IN THE Li-INTERCALATED GRAPHENE BILAYER", SURFACE REVIEW AND LETTERS, Vol 24, Issue 2, Article No. 1750020. (Details and Link to paper)

  • 2017 Wang, XR; Li, Y; Tang, LP; Gan, W; Zhou, W; Zhao, YF; Bai, DS, " Fabrication of Zn-Ti layered double hydroxide by varying cationic ratio of Ti4+ and its application as UV absorbent", CHINESE CHEMICAL LETTERS, Vol 28, Issue 2, Page 394-399. (Details and Link to paper)

  • 2017 Zhao, J; Guo, WL; Ma, J, " Tunable Rashba spin splitting in quantum-spin Hall-insulator AsF bilayers", NANO RESEARCH, Vol 10, Issue 2, Page 491-502. (Details and Link to paper)

  • 2017 Lin, JW; Wang, L; Hu, Z; Li, X; Yan, H, " First-principles study of Al2Sm intermetallic compound on structural, mechanical properties and electronic structure", SOLID STATE COMMUNICATIONS, Vol 251, Page 98-103. (Details and Link to paper)

  • 2017 Lin, ZQ; Yuan, SJ; Li, WW; Chen, JJ; Sheng, GP; Yu, HQ, " Denitrification in an integrated bioelectro-photocatalytic system", WATER RESEARCH, Vol 109, Page 88-93. (Details and Link to paper)

  • 2017 Chen, CZ; Wen, NY; Chen, HJ; Li, Y; Cai, CB, " Enhanced Conductivity and High Thermal Stability of W-Doped SnO2 Based on First-Principle Calculations", BRAZILIAN JOURNAL OF PHYSICS, Vol 47, Issue 1, Page 26-33. (Details and Link to paper)

  • 2017 Jiang, CL; Liu, QJ; Liu, ZT, " First-Principles Study of Pressure-Induced Phase Transition in CuGaO2", BRAZILIAN JOURNAL OF PHYSICS, Vol 47, Issue 1, Page 42-45. (Details and Link to paper)

  • 2017 Saoud, FS; Rabah, K; Bouhemadou, A; Plenet, JC; Henini, M; Djabou, RE, " Structural Stabilities and Elastic Thermodynamic Properties of SrTe Compound and SrTe1-x Ca (x) Alloy Under High Pressure", JOURNAL OF ELECTRONIC MATERIALS, Vol 46, Issue 2, Page 766-774. (Details and Link to paper)

  • 2017 Sharma, D; Jaggi, N, " Two-Gap Superconductivity in Niobium Carbide-Coated Single-Walled Carbon Nanotubes: A First-Principles Study", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 30, Issue 2, Page 371-377. (Details and Link to paper)

  • 2017 Tian, JH; Song, T; Sun, XW; Wang, T; Jiang, G, " First-Principles Study on the Half-Metallic Ferromagnetism and Optical Properties of Fe-Doped CdSe and Co-Doped CdSe", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 30, Issue 2, Page 521-528. (Details and Link to paper)

  • 2017 Fu, J; Bernard, F; Kamah-Bernard, S, " First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 101, Page 74-89. (Details and Link to paper)

  • 2017 Feng, X; Feng, L; Guo, CC; Zhang, WX, " First-principles investigation of half-metallicity of Mn2Co1-xCrxAl", COMPUTATIONAL MATERIALS SCIENCE, Vol 127, Page 15-21. (Details and Link to paper)

  • 2017 Xiong, HH; Zhang, HN; Dong, JH, " Adhesion strength and stability of TiB2/TiC interface in composite coatings by first principles calculation", COMPUTATIONAL MATERIALS SCIENCE, Vol 127, Page 244-250. (Details and Link to paper)

  • 2017 Lv, GC; Su, YJ, " Molecular dynamics simulation and first principles calculations of radiation-induced Cu clusters in Fe-3 at.% Cu alloy", COMPUTER PHYSICS COMMUNICATIONS, Vol 211, Page 41-44. (Details and Link to paper)

  • 2017 Yang, J; Shahid, M; Wan, CL; Jing, F; Pan, W, " Anisotropy in elasticity, sound velocities and minimum thermal conductivity of zirconia from first-principles calculations", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 37, Issue 2, Page 689-695. (Details and Link to paper)

  • 2017 Sun, L; Gao, YM; Yoshida, K; Yano, T; Li, YF; Liu, YZ, " Structural, mechanical, thermal and electronic properties of novel ternary carbide Al4Si2C5 under high pressure by DFT calculation", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 31, Issue 3, Article No. 1750012. (Details and Link to paper)

  • 2017 Batyrev, IG, " Modeling of Extended N-H Solids at High Pressures", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 121, Issue 3, Page 638-647. (Details and Link to paper)

  • 2017 Lv, ZL; Cui, HL; Huang, HM; Li, XH; Wang, H; Ji, GF, " Study of the electronic, bonding, elastic and acoustic properties of covellite via first principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 692, Page 440-447. (Details and Link to paper)

  • 2017 Li, YF; Xiao, B; Sun, L; Gao, YM; Cheng, YH, " A theoretical study of dielectric tensor, Born effective charges, LO-TO splitting and infrared response of Al4SiC4 and Al4Si2C5", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 692, Page 713-719. (Details and Link to paper)

  • 2017 Gao, N; Lu, GY; Wen, Z; Jiang, Q, " Electronic structure of silicene: effects of the organic molecular adsorption and substrate", JOURNAL OF MATERIALS CHEMISTRY C, Vol 5, Issue 3, Page 627-633. (Details and Link to paper)

  • 2017 Wang, CC; Wu, TQ; Wang, XY, " Structure of NO dimer multilayer on Rh(111)", ACTA PHYSICA SINICA, Vol 66, Issue 2, Article No. 26301. (Details and Link to paper)

  • 2017 Zhang, Y; Wang, XW; Bai, HM, " First-principles study on the electronic structures and the absorption spectra of In: Mn: LiNbO3 crystals", ACTA PHYSICA SINICA, Vol 66, Issue 2, Article No. 24208. (Details and Link to paper)

  • 2017 Liu, SP; Zhao, M; Gao, W; Jiang, Q, " Mechanistic Insights into the Unique Role of Copper in CO2 Electroreduction Reactions", CHEMSUSCHEM, Vol 10, Issue 2, Page 387-393. (Details and Link to paper)

  • 2017 Xia, SH; Liu, L; Kong, YK; Wang, HG; Wang, MS, " Theoretical research on bandgap of H-saturated Ga1-xAlxN nanowires", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 31, Issue 2, Article No. 1650252. (Details and Link to paper)

  • 2017 Fan, YH; Zeng, HY; Jiang, XM; Zhang, MJ; Liu, BW; Guo, GC; Huang, JS, " Thiophosphates Containing Ag+ and Lone-Pair Cations with Interchiral Double Helix Show Both Ionic Conductivity and Phase Transition", INORGANIC CHEMISTRY, Vol 56, Issue 2, Page 962-973. (Details and Link to paper)

  • 2017 Dong, M; Zhou, P; Jiang, CJ; Cheng, B; Yu, JG, " First-principles investigation of Cu-doped ZnS with enhanced photocatalytic hydrogen production activity", CHEMICAL PHYSICS LETTERS, Vol 668, Page 1-6. (Details and Link to paper)

  • 2017 Wen, ZQ; Zhao, YH; Hou, H; Wang, B; Han, PD, " The mechanical and thermodynamic properties of Heusler compounds Ni2XAl (X = Sc, Ti, V) under pressure and temperature: A first-principles study", MATERIALS & DESIGN, Vol 114, Page 398-403. (Details and Link to paper)

  • 2017 Guo, Y; Zhao, XQ; Liu, QQ, " Dispersion-corrected DFT study on the structural transformations and absorption properties of crystalline 3 '-Amino-3 '-deoxyadenosine", JOURNAL OF MOLECULAR STRUCTURE, Vol1128, Page 151-161. (Details and Link to paper)

  • 2017 Yu, ZQ; Wang, X; Tian, A; Liu, YX; Yang, H; Xue, XX, " Study on Ni-Doped Anatase by First Principle Method", CHINESE JOURNAL OF INORGANIC CHEMISTRY, Vol 33, Issue 1, Page 41-48. (Details and Link to paper)

  • 2017 Tian, FY; Wang, Y; Vitos, L, " Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys", JOURNAL OF APPLIED PHYSICS, Vol 121, Issue 1, Article No. 15105. (Details and Link to paper)

  • 2017 Chi, Y; Guo, SP, " Syntheses, crystal and electronic structure of a series of quaternary rare-earth sulfides MgRE6Si2S14 (RE = Y, Ce, Pr, Nd and Sm)", JOURNAL OF MOLECULAR STRUCTURE, Vol1127, Page 53-58. (Details and Link to paper)

  • 2017 Fan, YH; Jiang, XM; Liu, BW; Li, SF; Guo, WH; Zeng, HY; Guo, GC; Huang, JS, " Phase Transition and Second Harmonic Generation in Thiophosphates Ag2Cd(P2S6) and AgCd3(PS4)S-2 Containing Two Second-Order Jahn-Teller Distorted Cations", INORGANIC CHEMISTRY, Vol 56, Issue 1, Page 114-124. (Details and Link to paper)

  • 2017 Shi, GQ; Zhang, FF; Zhang, BB; Hou, DW; Chen, XL; Yang, ZH; Pan, SL, " Na2B6O9F2: A Fluoroborate with Short Cutoff Edge and Deep-Ultraviolet Birefringent Property Prepared by an Open High-Temperature Solution Method", INORGANIC CHEMISTRY, Vol 56, Issue 1, Page 344-350. (Details and Link to paper) [Cited 2 times]

  • 2017 Wang, ML; Xia, CJ; Wu, Y; Chen, D; Chen, Z; Ma, NH; Wang, HW, " Phase stability, elastic and electronic properties of Hf-Rh intermetallic compounds from first-principles calculations", RSC ADVANCES, Vol 7, Issue 33, Page 20241-20251. (Details and Link to paper)

  • 2017 Zhang, B; Wu, LL; Li, ZH, " Predicted structural evolution and detailed insight into configuration correlation, mechanical properties of silicon-boron binary compounds", RSC ADVANCES, Vol 7, Issue 26, Page 16109-16118. (Details and Link to paper)

  • 2017 Zhang, C; Jiang, N; Xu, SA; Li, Z; Liu, XL; Cheng, TL; Han, AX; Lv, HT; Sun, WL; Hou, YL, " Towards high visible light photocatalytic activity in rare earth and N co-doped SrTiO3: a first principles evaluation and prediction", RSC ADVANCES, Vol 7, Issue 27, Page 16282-16289. (Details and Link to paper)

  • 2017 Rahman, MM; Miran, HA; Jiang, ZT; Altarawneh, M; Chuah, LS; Lee, HL; Amri, A; Mondinos, N; Dlugogorski, BZ, " Investigation of the post-annealing electromagnetic response of Cu-Co oxide coatings via optical measurement and computational modelling", RSC ADVANCES, Vol 7, Issue 27, Page 16826-16835. (Details and Link to paper)

  • 2017 Ran, WG; Wang, LL; Liu, QZ; Liu, GZ; Qu, DA; Pan, XH; Shi, JS, " Mn2+ doped CdAl2O4 phosphors with new structure and special fluorescence properties: experimental and theoretical analysis", RSC ADVANCES, Vol 7, Issue 29, Page 17612-17619. (Details and Link to paper)

  • 2017 Zhang, GY; Liu, CM; Fang, GL, " First-principles studies of the influences mechanism of Y,Hf elements on the high temperature oxidation of gamma-TiAl alloys", (NMCI2016), Vol 167,. (Details and Link to paper)

  • 2017 Zhang, YJ; Zhang, JX; Ma, SY; Li, P; Jin, HX, " Site occupancy behaviours of ternary elements (Zr, Mo, Cr) in the Laves phase of C15 NbCo2 : a first-principles study", PHILOSOPHICAL MAGAZINE, Vol 97, Issue 13, Page 1012-1023. (Details and Link to paper)

  • 2017 Lang, QQ; Yang, YJ; Zhu, YZ; Hu, WL; Jiang, WY; Zhong, SX; Gong, PJ; Teng, BT; Zhao, LH; Bai, S, " High-index facet engineering of PtCu cocatalysts for superior photocatalytic reduction of CO2 to CH4", JOURNAL OF MATERIALS CHEMISTRY A, Vol 5, Issue 14, Page 6686-6694. (Details and Link to paper)

  • 2017 Burr, PA; Horlait, D; Lee, WE, " Experimental and DFT investigation of (Cr, Ti)(3)AlC2 MAX phases stability", MATERIALS RESEARCH LETTERS, Vol 5, Issue 3, Page 144-157. (Details and Link to paper)

  • 2017 Zhang, ZG; Huang, WQ; Xie, Z; Hu, WY; Peng, P; Huang, GF, " Simultaneous covalent and noncovalent carbon nanotube/Ag3PO4 hybrids: new insights into the origin of enhanced visible light photocatalytic performance", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 11, Page 7955-7963. (Details and Link to paper)

  • 2017 Baggetto, L; Sarou-Kanian, V; Florian, P; Gleizes, AN; Massiot, D; Vahlas, C, " Atomic scale structure of amorphous aluminum oxyhydroxide, oxide and oxycarbide films probed by very high field Al-27 nuclear magnetic resonance", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 11, Page 8101-8110. (Details and Link to paper)

  • 2017 Tang, QL; Zhou, J; Paz, FAA; Fu, LS; Xiao, H; Zhou, Q; Li, J, " A novel 3-D photoluminescent cuprous chloride polymer based on bifunctional imidazolate/tetrazolate bridges", DALTON TRANSACTIONS, Vol 46, Issue 5, Page 1372-1376. (Details and Link to paper)

  • 2017 Wang, F; Cao, YH; Wei, SQ; Zhou, Y, " Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study", JOURNAL OF MOLECULAR MODELING, Vol 23, Issue 1, Article No. 23. (Details and Link to paper)

  • 2017 Pan, CC; Chen, YH; Wu, N; Zhang, ML; Yuan, LH; Zhang, CR, " A First Principles Study of H-2 Adsorption on LaNiO3(001) Surfaces", MATERIALS, Vol 10, Issue 1,. (Details and Link to paper)

  • 2017 Lv, ZL; Cui, HL; Wang, H; Li, XH; Ji, GF, " Ab initio study of the structural, electronic, elastic and thermal conductivity properties of SrClF with pressure effects", PHILOSOPHICAL MAGAZINE, Vol 97, Issue 10, Page 743-758. (Details and Link to paper)

  • 2017 Zhang, RH; Zhao, D; Zhang, L; Ma, FX; Xin, X; Li, FF, " Synthesis, characterization, and band structure analysis of copper borate Cu-3(BO3)(2)", CHEMISTRY, Vol 47, Issue 4, Page 521-525. (Details and Link to paper)

  • 2017 Zhang, XD; Wang, F; Jiang, W, " First-principles investigations of structural, mechanical, electronic and optical properties of U3Si2-type AlSc2Si2 under high pressure", TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, Vol 27, Issue 1, Page 148-156. (Details and Link to paper)

  • 2017 Hu, JY; Ma, ZJ; Sa, RJ; Zhang, YF; Wu, KC, " A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective", DALTON TRANSACTIONS, Vol 46, Issue 8, Page 2635-2642. (Details and Link to paper)

  • 2017 Chen, HT; Huang, XF; Huang, WG; Wang, WQ, " Effect of N impurity on the electronic structure and absorption spectrum of Ba2SiO4:Eu2+ phosphor", OPTIK, Vol 134, Page 78-87. (Details and Link to paper)

  • 2017 Larsen, AS; Rantanen, J; Johansson, KE, " Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations", JOURNAL OF PHARMACEUTICAL SCIENCES, Vol 106, Issue 1, Page 348-355. (Details and Link to paper)

  • 2017 Wang, YC; Tian, FB; Li, D; Duan, DF; Liu, YX; Liu, BB; Zhou, Q; Cui, T, " First-principle studies on the Li-Te system", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 1, Article No. 15701. (Details and Link to paper)

  • 2017 Li, PF; Tang, YY; Liao, WQ; Ye, HY; Zhang, Y; Fu, DW; You, YM; Xiong, RG, " A semiconducting molecular ferroelectric with a bandgap much lower than that of BiFeO3", NPG ASIA MATERIALS, Vol 9,. (Details and Link to paper)

  • 2017 Huang, ZF; Chen, F; Zhang, JW; Shen, Q; Zhang, LM, " Electronic, optical and mechanical properties of SrSi6N8 and SrSi6N8O via first-principles", RSC ADVANCES, Vol 7, Issue 15, Page 8779-8785. (Details and Link to paper)

  • 2017 Huang, HJ; Wang, YH; Li, H; Li, J; Hu, ZF; Zhao, H; Yi, SP; Wei, ZG, " Enhancing persistent luminescence and photocatalytic properties in Ti as a trap center in ZnGa2O4", JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, Vol 28, Issue 2, Page 1294-1300. (Details and Link to paper)

  • 2017 Rudysh, MY; Brik, MG; Khyzhun, OY; Fedorchuk, AO; Kityk, IV; Shchepanskyi, PA; Stadnyk, VY; Lakshminarayana, G; Brezvin, RS; Bak, Z; Piasecki, M, " Ionicity and birefringence of alpha-LiNH4SO4 crystals: ab initio DFT study, X-ray spectroscopy measurements", RSC ADVANCES, Vol 7, Issue 12, Page 6889-6901. (Details and Link to paper)

  • 2017 Li, Y; Jin, XL; Cui, T; Zhuang, Q; Lv, QQ; Wu, G; Meng, X; Bao, K; Liu, BB; Zhou, Q, " Structural stability and electronic property in K2S under pressure", RSC ADVANCES, Vol 7, Issue 12, Page 7424-7430. (Details and Link to paper)

  • 2017 Xiang, D; Zhu, WH, " Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations", RSC ADVANCES, Vol 7, Issue 14, Page 8347-8356. (Details and Link to paper)

  • 2017 Tang, SB; Wu, WH; Xie, XJ; Li, XK; Gu, JJ, " Band gap opening of bilayer graphene by graphene oxide support doping", RSC ADVANCES, Vol 7, Issue 16, Page 9862-9871. (Details and Link to paper)

  • 2017 Sharma, D; Jaggi, N, " Static refractive index engineering of a singlewalled carbon nanotube through co-doping: A theoretical study", OPTIK, Vol 131, Page 267-272. (Details and Link to paper)

  • 2017 Zhao, HB; Zhang, YL; Wei, YJ; Gui, JF, " Understanding CuO-support interaction in Cu-based oxygen carriers at a microcosmic level", PROCEEDINGS OF THE COMBUSTION INSTITUTE, Vol 36, Issue 3, Page 4069-4077. (Details and Link to paper)

  • 2017 Chi, Y; Guo, SP; Xue, HG, " Band gap tuning from an indirect EuGa2S4 to a direct EuZnGeS4 semiconductor: syntheses, crystal and electronic structures, and optical properties", RSC ADVANCES, Vol 7, Issue 9, Page 5039-5045. (Details and Link to paper)

  • 2017 Lv, ZL; Cui, HL; Wang, H; Li, XH; Ji, GF, " Theoretical study of the elasticity, ideal strength and thermal conductivity of a pure sp(2) carbon", DIAMOND AND RELATED MATERIALS, Vol 71, Page 73-78. (Details and Link to paper)

  • 2017 Su, YL; Zhang, QY; Zhou, N; Ma, CY; Liu, XZ; Zhao, JJ, " Study on Co-doped ZnO comparatively by first-principles calculations and relevant experiments", SOLID STATE COMMUNICATIONS, Vol 250, Page 123-128. (Details and Link to paper)

  • 2017 Xu, Y; Chang, BK; Qian, YS; Yu, XH; Gao, YT, " Effect of recaesiation on AlGaAs photocathode: Ab initio calculations and experimental study", OPTIK, Vol 130, Page 1151-1157. (Details and Link to paper)

  • 2017 Guo, Y; Liu, QQ; Zhao, XQ, " Periodic density functional theory study of the high-pressure behavior of crystalline 7,2-anhydro--d-arabinosylorotidine", JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Vol 30, Issue 1,. (Details and Link to paper)

  • 2017 Xin, YP; Hao, HY; Ma, YX; Luo, HZ; Meng, FB; Liu, HY; Liu, EK; Wu, GH, " Competition of XA and L2(1)B ordering in Heusler alloys Mn(2)CoZ (Z = Al, Ga, Si, Ge and Sb) and its influence on electronic structure", INTERMETALLICS, Vol 80, Page 10-15. (Details and Link to paper)

  • 2017 Ding, YC; Chen, M; Wu, WJ; Xu, M, " Elasticity, Hardness and Thermal Conductivity of Si-Ge-Based Oxynitrides (SiGeN2O)", JOURNAL OF ELECTRONIC MATERIALS, Vol 46, Issue 1, Page 510-519. (Details and Link to paper)

  • 2017 Wang, X; Wang, L; Pan, Y; Chen, YX; Shi, SC; Hou, D, " First-principles study on doping effect of B in NbSi2 with C40 structure", VACUUM, Vol 135, Page 121-123. (Details and Link to paper)

  • 2017 Zhang, HJ; Ren, JD; Wu, LL; Zhang, JW, " Ionic ASi(2)N(3) (A=Li, Na, K and Rb) stabilized by the covalent Si-N bonding: First-principles calculations", JOURNAL OF SOLID STATE CHEMISTRY, Vol 245, Page 184-189. (Details and Link to paper)

  • 2017 Yan, WJ; Xie, Q; Qin, XM; Zhang, CH; Zhang, ZZ; Zhou, SY, " First-principle analysis of photoelectric properties of silicon-carbon materials with graphene-like honeycomb structure", COMPUTATIONAL MATERIALS SCIENCE, Vol 126, Page 336-343. (Details and Link to paper)

  • 2017 Kim, DR; Park, SW; Jeong, JH; Choi, H; Kim, JH, " Upconversion luminescence properties of Er3+ in SrLaMgTaO6 double perovskite phosphor", MATERIALS RESEARCH BULLETIN, Vol 85, Page 216-221. (Details and Link to paper)

  • 2017 Zhao, GR; Chen, JX; Li, YM; Zheng, LY; Li, JL; Wang, XH; Li, MS, " In situ synthesis, structure, and properties of bulk nanolaminate YAl3C3 ceramic", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 37, Issue 1, Page 83-89. (Details and Link to paper)

  • 2017 Tang, YQ; Yang, HY; Yang, P, " Investigation on the contact between graphdiyne and Cu (111) surface", CARBON, Vol 117, Page 246-251. (Details and Link to paper)

  • 2017 Bayarjargal, L; Morgenroth, W; Schrodt, N; Winkler, B; Milman, V; Stanek, CR; Uberuaga, BP, " Synthesis of Hf8O7, a new binary hafnium oxide, at high pressures and high temperatures", HIGH PRESSURE RESEARCH, Vol 37, Issue 2, Page 147-158. (Details and Link to paper)

  • 2017 Biedermann, N; Winkler, B; Speziale, S; Reichmann, HJ; Koch-Muller, M, " Single-crystal elasticity of SrCO3 by Brillouin spectroscopy", HIGH PRESSURE RESEARCH, Vol 37, Issue 2, Page 181-192. (Details and Link to paper)

  • 2017 Bondarchuk, SV; Minaev, BF, " Two-dimensional honeycomb (A7) and zigzag sheet (ZS) type nitrogen monolayers. A first principles study of structural, electronic, spectral, and mechanical properties", COMPUTATIONAL MATERIALS SCIENCE, Vol 133, Page 122-129. (Details and Link to paper)

  • 2017 Dai, WW; Zhao, ZY, " Structural and electronic properties of low-index stoichiometric BiOI surfaces", MATERIALS CHEMISTRY AND PHYSICS, Vol 193, Page 164-176. (Details and Link to paper)

  • 2017 Dai, WW; Zhao, ZY, " Understanding the interfacial properties of graphene-based materials/BiOI heterostructures by DFT calculations", APPLIED SURFACE SCIENCE, Vol 406, Page 8-20. (Details and Link to paper)

  • 2017 Fu, J; Li, XQ; Johansson, B; Zhao, JJ, " Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 705, Page 369-375. (Details and Link to paper)

  • 2017 Holmes, ST; Bai, S; Iuliucci, RJ; Mueller, KT; Dybowski, C, " Calculations of Solid-State Ca-43 NMR Parameters: A Comparison of Periodic and Cluster Approaches and an Evaluation of DFT Functionals", JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol 38, Issue 13, Page 949-956. (Details and Link to paper)

  • 2017 Pan, TT; Li, SP; Zou, T; Yu, Z; Zhang, B; Wang, CY; Zhang, JB; He, MX; Zhao, HW, " Terahertz spectra of L-phenylalanine and its monohydrate", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Vol 178, Page 19-23. (Details and Link to paper)

  • 2017 Cheah, WL; McComb, DW; Finnis, MW, " Structure and ionic diffusivity in an yttria-stabilised zirconia/strontium titanate multilayer", ACTA MATERIALIA, Vol 129, Page 388-397. (Details and Link to paper)

  • 2017 Hughes, CE; Reddy, GNM; Masiero, S; Brown, SP; Williams, PA; Harris, KDM, " Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2 '-deoxyguanosine structural motif", CHEMICAL SCIENCE, Vol 8, Issue 5, Page 3971-3979. (Details and Link to paper)

  • 2017 Zhong, M; Qin, H; Liu, QJ; Jiao, Z; Zhao, F; Shang, HL; Liu, FS; Liu, ZT, " Influences of different surfaces on anisotropic impact sensitivity of hexahydro-1,3,5-trinitro-1,3,5-triazine", VACUUM, Vol 139, Page 117-121. (Details and Link to paper)

  • 2017 Liu, FS; Zhou, YZ; Liu, DC; Chen, XM; Yang, CF; Zhou, L, " Thermodynamic calculations and dynamics simulation on thermal-decomposition reaction of MoS2 and Mo2S3 under vacuum", VACUUM, Vol 139, Page 143-152. (Details and Link to paper)

  • 2017 Sen, S; Ghosh, H, " Stoner factors of doped 122 Fe-based superconductors: First principles results", COMPUTATIONAL MATERIALS SCIENCE, Vol 132, Page 46-54. (Details and Link to paper)

  • 2017 Huang, JB; Su, X; Hou, DW; Lei, BH; Yang, ZH; Pan, SL, " First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides", JOURNAL OF SOLID STATE CHEMISTRY, Vol 249, Page 215-220. (Details and Link to paper)

  • 2017 Brik, MG; Mahlik, S; Jankowski, D; Strak, P; Korona, KP; Monroy, E; Krukowski, S; Kaminska, A, " Experimental and first-principles studies of high-pressure effects on the structural, electronic, and optical properties of semiconductors and lanthanide doped solids", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 56, Issue 5,. (Details and Link to paper)

  • 2017 Feng, HR; Lin, Y; Sun, YZ; Cao, HM; Fu, JJ; Gao, K; Zhang, AQ, " In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface", WATER RESEARCH, Vol 114, Page 144-150. (Details and Link to paper)

  • 2017 Cantatore, V; Panas, I, " Towards multifunctional coating in the boron-doped graphene/copper system", CARBON, Vol 115, Page 375-379. (Details and Link to paper)

  • 2017 He, CY; Zhang, CX; Tang, C; Ouyang, T; Li, J; Zhong, JX, " Five low energy phosphorene allotropes constructed through gene segments recombination", SCIENTIFIC REPORTS, Vol 7, Article No. 46431. (Details and Link to paper)

  • 2017 Dai, WW; Zhao, ZY, " DFT study on the interfacial properties of vertical and in-plane BiOI/BiOIO3 hetero-structures", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 15, Page 9900-9911. (Details and Link to paper)

  • 2017 Zhang, H; Li, C; Chen, DR; Zhao, JM; Jiao, XL; Xia, YG, " Facile preparation of Prussian blue analogue Co-3[Co(CN)(6)](2) with fine-tuning color transition temperature as thermochromic material", CRYSTENGCOMM, Vol 19, Issue 15, Page 2057-2064. (Details and Link to paper)

  • 2017 Wen, M; Wu, HP; Su, X; Lu, JJ; Yang, ZH; Wu, XH; Pan, SL, " ACaBO(3) (A = Cs, Rb): two new cubic borates with isolated BO3 groups", DALTON TRANSACTIONS, Vol 46, Issue 15, Page 4968-4974. (Details and Link to paper)

  • 2017 Benmakhlouf, A; Errandonea, D; Bouchenafa, M; Maabed, S; Bouhemadou, A; Bentabet, A, " New pressure-induced polymorphic transitions of anhydrous magnesium sulfate", DALTON TRANSACTIONS, Vol 46, Issue 15, Page 5058-5068. (Details and Link to paper)

  • 2017 Zhang, LL; Xie, Z; Tian, FY; Qin, GG, " Simulation calculations of efficiencies and silicon consumption for CH(3)NH(3)PbI(3-x- y)BrxCly/crystalline silicon tandem solar cells", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 50, Issue 15, Article No. 155102. (Details and Link to paper)

  • 2017 Ganga, BG; Santhosh, PN; Nanda, BRK, " Orbital driven impurity spin effect on the magnetic order of quasi-3D cupric oxide", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 29, Issue 15, Article No. 155802. (Details and Link to paper)

  • 2017 Selent, M; Nyman, J; Roukala, J; Ilczyszyn, M; Oilunkaniemi, R; Bygrave, PJ; Laitinen, R; Jokisaari, J; Day, GM; Lantto, P, " Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental Xe-129 NMR Spectroscopy", CHEMISTRY-A EUROPEAN JOURNAL, Vol 23, Issue 22, Page 5258-5269. (Details and Link to paper)

  • 2017 Cliffe, MJ; Castillo-Martinez, E; Wu, Y; Lee, J; Forse, AC; Firth, FCN; Moghadam, PZ; Fairen-Jimenez, D; Gaultois, MW; Hill, JA; Magdysyuk, OV; Slater, B; Goodwin, AL; Grey, CP, " Metal-Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal-Organic Framework", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 139, Issue 15, Page 5397-5404. (Details and Link to paper)

  • 2017 Liu, N; Jin, SF; Guo, LW; Wang, G; Shao, HZ; Chen, L; Chen, XL, " Two-dimensional semiconducting gold", PHYSICAL REVIEW B, Vol 95, Issue 15, Article No. 155311. (Details and Link to paper)

  • 2017 Lysenko, AB; Senchyk, GA; Domasevitch, KV; Kobalz, M; Krautscheid, H; Cichos, J; Karbowiak, M; Neves, P; Valente, AA; Goncalves, IS, " Triazolyl, Imidazolyl, and Carboxylic Acid Moieties in the Design of Molybdenum Trioxide Hybrids: Photophysical and Catalytic Behavior", INORGANIC CHEMISTRY, Vol 56, Issue 8, Page 4380-4394. (Details and Link to paper)

  • 2017 Sun, YZ; Li, Z; Lee, MH; Yang, ZH; Pan, SL; Sadeh, B, " First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal", JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, Vol 86, Issue 4, Article No. 44401. (Details and Link to paper)

  • 2017 El Glaoui, M; El Glaoui, M; Jelsch, C; Aubert, E; Lefebvre, F; Ben Nasr, C, " A Hirshfeld surface analysis, crystal structure and spectroscopic properties of new Zn(II) complex with N-aminoethylpiperazine ligand", JOURNAL OF MOLECULAR STRUCTURE, Vol1134, Page 538-545. (Details and Link to paper)

  • 2017 Yahya, N; Qureshi, S; Rehman, ZU; Alqasem, B; Kait, CF, " Green urea synthesis catalyzed by hematite nanowires in magnetic field", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 428, Page 469-480. (Details and Link to paper)

  • 2017 Huang, BL; Sun, MZ, " Energy conversion modeling of the intrinsic persistent luminescence of solids via energy transfer paths between transition levels", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 14, Page 9457-9469. (Details and Link to paper)

  • 2017 Wang, JJ; Hao, D; Ye, JH; Umezawa, N, " Determination of Crystal Structure of Graphitic Carbon Nitride: Ab lnitio Evolutionary Search and Experimental Validation", CHEMISTRY OF MATERIALS, Vol 29, Issue 7, Page 2694-2707. (Details and Link to paper)

  • 2017 Khan, AU; Al Orabi, RA; Pakdel, A; Vaney, JB; Fontaine, B; Gautier, R; Halet, JF; Mitani, S; Mori, T, " Sb Doping of Metallic CuCr2S4 as a Route to Highly Improved Thermoelectric Properties", CHEMISTRY OF MATERIALS, Vol 29, Issue 7, Page 2988-2996. (Details and Link to paper)

  • 2017 Butala, MM; Mayo, M; Doan-Nguyen, VVT; Lumley, MA; Gobel, C; Wiaderek, KM; Borkiewicz, OJ; Chapman, KW; Chupas, PJ; Balasubramanian, M; Laurita, G; Britto, S; Morris, AJ; Grey, CP; Seshadri, R, " Local Structure Evolution and Modes of Charge Storage in Secondary Li-FeS2 Cells", CHEMISTRY OF MATERIALS, Vol 29, Issue 7, Page 3070-3082. (Details and Link to paper)

  • 2017 Briquet, LGV; Sarwar, M; Mugo, J; Jones, G; Calle-Vallejo, F, " A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction", CHEMCATCHEM, Vol 9, Issue 7, Page 1261-1268. (Details and Link to paper)

  • 2017 Wang, CC; Tao, Q; Ma, SL; Cui, T; Wang, X; Dong, SS; Zhu, PW, " WB2: not a superhard material for strong polarization character of interlayer W-B bonding", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 13, Page 8919-8924. (Details and Link to paper)

  • 2017 Aguilar-Valdez, N; Maldonado-Dominguez, M; Arcos-Ramos, R; Romero-Avila, M; Santillan, R; Farfan, N, " Synthesis of steroidal molecular compasses: exploration of the controlled assembly of solid organic materials", CRYSTENGCOMM, Vol 19, Issue 13, Page 1771-1777. (Details and Link to paper)

  • 2017 Peng, B; Zhang, YM; Dong, LP; Wang, YT; Jia, RX, " The effect of ions on the magnetic moment of vacancy for ion-implanted 4H-SiC", JOURNAL OF APPLIED PHYSICS, Vol 121, Issue 13, Article No. 133904. (Details and Link to paper)

  • 2017 Takahashi, M; Okamura, N; Fan, XY; Shirakawa, H; Minamide, H, " Temperature Dependence in the Terahertz Spectrum of Nicotinamide: Anharmonicity and Hydrogen-Bonded Network", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 121, Issue 13, Page 2558-2564. (Details and Link to paper)

  • 2017 Pedone, A; Palazzetti, F; Barone, V, " Models of Aged Magnesium-Silicate-Hydrate Cements Based on the Lizardite and Talc Crystals: A Periodic DFT-GIPAW Investigation", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 121, Issue 13, Page 7319-7330. (Details and Link to paper)

  • 2017 Magdau, IB; Ackland, GJ, " Infrared Peak Splitting from Phonon Localization in Solid Hydrogen", PHYSICAL REVIEW LETTERS, Vol 118, Issue 14, Article No. 145701. (Details and Link to paper)

  • 2017 Xia, K; Sun, J; Pickard, CJ; Klug, DD; Needs, RJ, " Ground state structure of high-energy-density polymeric carbon monoxide", PHYSICAL REVIEW B, Vol 95, Issue 14, Article No. 144102. (Details and Link to paper)

  • 2017 Abudoureheman, M; Han, SJ; Wang, Y; Lei, BH; Yang, ZH; Pan, SL, " A(3)Sr(2)P(7)O(21) (A = Rb, Cs): Two Polyphosphates Based on Different Types of P-O Chains and Ring Structures", INORGANIC CHEMISTRY, Vol 56, Issue 7, Page 3939-3945. (Details and Link to paper)

  • 2017 Wang, CC; Tao, Q; Dong, SS; Wang, X; Zhu, PW, " Synthesis and Mechanical Character of Hexagonal Phase delta-WN", INORGANIC CHEMISTRY, Vol 56, Issue 7, Page 3970-3975. (Details and Link to paper)

  • 2017 Schmitt, MK; Janka, O; Niehaus, O; Dresselhaus, T; Pottgen, R; Pielnhofer, F; Weihrich, R; Krzhizhanovskaya, M; Filatov, S; Bubnova, R; Bayarjargal, L; Winlder, B; Glaum, R; Huppertz, H, " Synthesis and Characterization of the High-Pressure Nickel Borate gamma-NiB4O7", INORGANIC CHEMISTRY, Vol 56, Issue 7, Page 4217-4228. (Details and Link to paper)

  • 2017 Boucher, B; Al Orabi, RA; Fontaine, B; Grin, Y; Gautier, R; Halet, JF, " Enhancement of the Thermoelectric Properties of FeGa3-type Structures with Group 6 Transition Metals: A Computational Exploration", INORGANIC CHEMISTRY, Vol 56, Issue 7, Page 4229-4237. (Details and Link to paper)

  • 2017 Huang, BL; Dong, H; Wong, KL; Sun, LD; Yan, CH, " Interface formation energy, bonding, energy band alignment in alpha-NaYF4 related core shell models: For future multi-layer core shell luminescence materials", JOURNAL OF RARE EARTHS, Vol 35, Issue 4, Page 315-334. (Details and Link to paper)

  • 2017 Gong, YB; Zhou, Q; Huang, XL; Han, B; Fu, XP; Gao, HX; Li, FF; Cui, T, " Pressure-Induced Photoluminescence Adjustment and Lattice Disorder in Monolayer WSe2", CHEMNANOMAT, Vol 3, Issue 4, Page 238-244. (Details and Link to paper)

  • 2017 Gao, HQ; Wei, WJ; Dong, LY; Feng, GQ; Jiang, XX; Wu, R; Lin, ZS; Li, W, " Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution", CRYSTALS, Vol 7, Issue 4, Article No. 99. (Details and Link to paper)

  • 2017 Huang, Q; Liu, LJ; Xia, MJ; Yang, Y; Guo, S; Wang, XY; Lin, ZS; Chen, CT, " Structure and Optical Properties of K0.67Rb1.33Al2B2O7 Crystal", CRYSTALS, Vol 7, Issue 4, Article No. 104. (Details and Link to paper)

  • 2017 Samat, MH; Taib, MFM; Hassan, OH; Yahya, MZA; Ali, AMM, " Structural, electronic and optical properties of brookite phase titanium dioxide", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 4, Article No. 44003. (Details and Link to paper)

  • 2017 Lindgren, M; Panas, I, " Oxygen Vacancy Formation, Mobility, and Hydrogen Pick-up during Oxidation of Zirconium by Water", OXIDATION OF METALS, Vol 87, Issue 3-4, Page 355-365. (Details and Link to paper)

  • 2017 Sanchez, AM; Zhang, YY; Tait, EW; Hine, NDM; Liu, HY; Beanland, R, " Nonradiative Step Facets in Semiconductor Nanowires", NANO LETTERS, Vol 17, Issue 4, Page 2454-2459. (Details and Link to paper)

  • 2017 Min, WF; Zhao, DH; Quan, XB; Sun, DL; Li, LB; Zhou, J, " Computer simulations on the pH-sensitive tri-block copolymer containing zwitterionic sulfobetaine as a novel anti-cancer drug carrier", COLLOIDS AND SURFACES B-BIOINTERFACES, Vol 152, Page 260-268. (Details and Link to paper)

  • 2017 Maeda, T; Yu, Y; Chen, Q; Ueda, K; Wada, T, " Crystallographic and optical properties and band diagrams of CuGaS2 and CuGa5S8 phases in Cu-poor Cu2S-Ga2S3 pseudo-binary system", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 56, Issue 4,. (Details and Link to paper)

  • 2017 Nishihara, H; Maeda, T; Shigemi, A; Wada, T, " First-principles study of defect formation in the photovoltaic semiconductors Cu2GeS3 and Cu2ZnGeS4 for comparison with Cu2SnS3, Cu2ZnSnS4, and CuInSe2", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 56, Issue 4,. (Details and Link to paper)

  • 2017 Gong, PF; Luo, SY; Huang, Q; Yang, Y; Jiang, XX; Liang, F; Chen, CY; Lin, ZS, " An alkaline tin(II) halide compound Na3Sn2F6Cl: Synthesis, structure, and characterization", JOURNAL OF SOLID STATE CHEMISTRY, Vol 248, Page 104-108. (Details and Link to paper)

  • 2017 Mackinnon, IDR; Talbot, PC; Alarco, JA, " Phonon dispersion anomalies and superconductiVity in metal substituted MgB2", COMPUTATIONAL MATERIALS SCIENCE, Vol 130, Page 191-203. (Details and Link to paper)

  • 2017 Yang, SB; Li, SN; Tang, SW; Shen, D; Dong, W; Sun, W, " Adsorption, intercalation and diffusion of Na on defective bilayer graphene: a computational study", SURFACE SCIENCE, Vol 658, Page 31-37. (Details and Link to paper)

  • 2017 Khabibulin, DF; Papulovskiy, E; Andreev, AS; Shubin, AA; Volodin, AM; Zenkovets, GA; Yatsenko, DA; Tsybulya, SV; Lapina, OB, " Surface Hydroxyl OH Defects of eta-Al2O3 and chi-Al2O3 by Solid State NMR, XRD, and DFT Calculations", IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, Vol 231, Issue 4, Page 809-825. (Details and Link to paper)

  • 2017 Ghosh, H; Sen, S, " Superconductivity on the verge of electronic topological transition in Fe based superconductors", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 103, Page 170-178. (Details and Link to paper)

  • 2017 Xu, JQ; Xue, ZG; Qin, N; Cheng, ZX; Xiang, Q, " The crystal facet-dependent gas sensing properties of ZnO nanosheets: Experimental and computational study", SENSORS AND ACTUATORS B-CHEMICAL, Vol 242, Page 148-157. (Details and Link to paper)

  • 2017 He, M; Winkler, B; Bauer, JD; Bayarjargal, L; Ruiz-Fuertes, J; Alencar, I; Morgenroth, W; Refson, K; Milman, V, " Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookitetype MgTi2 O-5", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 699, Page 16-24. (Details and Link to paper)

  • 2017 Dai, ZL; Xu, XD; Gu, Y; Li, XR; Wang, F; Lian, YX; Fan, K; Cheng, XM; Chen, ZG; Sun, MH; Jiang, YD; Yang, C; Xu, J, " A terahertz study of taurine: Dispersion correction and mode couplings", JOURNAL OF CHEMICAL PHYSICS, Vol 146, Issue 12, Article No. 124119. (Details and Link to paper)

  • 2017 Harrelson, TF; Cheng, YQQ; Li, J; Jacobs, IE; Ramirez-Cuesta, AJ; Faller, R; Moule, AJ, " Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering", MACROMOLECULES, Vol 50, Issue 6, Page 2424-2435. (Details and Link to paper)

  • 2017 Trail, J; Monserrat, B; Rios, PL; Maezono, R; Needs, RJ, " Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs", PHYSICAL REVIEW B, Vol 95, Issue 12, Article No. 121108. (Details and Link to paper)

  • 2017 Zhang, BB; Shi, GQ; Yang, ZH; Zhang, FF; Pan, SL, " Fluorooxoborates: Beryllium-Free Deep-Ultraviolet Nonlinear Optical Materials without Layered Growth", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 56, Issue 14, Page 3916-3919. (Details and Link to paper)

  • 2017 Colmenero, F; Bonales, LJ; Cobos, J; Timon, V, " Thermodynamic and Mechanical Properties of the Rutherfordine Mineral Based on Density Functional Theory", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 121, Issue 11, Page 5994-6001. (Details and Link to paper)

  • 2017 Wu, G; Huang, XL; Huang, YP; Pan, LY; Li, FF; Li, X; Liu, MK; Liu, BB; Cui, T, " Confirmation of the Structural Phase Transitions in XeF2 under High Pressure", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 121, Issue 11, Page 6264-6271. (Details and Link to paper)

  • 2017 Rubel, MHK; Takei, T; Kumada, N; Ali, MM; Miura, A; Tadanaga, K; Oka, K; Azuma, M; Magome, E; Moriyoshi, C; Kuroiwa, Y, " Hydrothermal Synthesis, Structure, and Superconductivity of Simple Cubic Perovskite (Ba0.62K0.38)(Bi0.92Mg0.08)O-3 with T-c similar to 30 K", INORGANIC CHEMISTRY, Vol 56, Issue 6, Page 3174-3181. (Details and Link to paper)

  • 2017 Dirnitrievska, M; Boero, F; Litvinchuk, AP; Delsante, S; Borzone, G; Perez-Rodriguez, A; Izquierdo-Roca, V, " Structural Polymorphism in "Kesterite" Cu2ZnSnS4: Raman Spectroscopy and First-Principles Calculations Analysis", INORGANIC CHEMISTRY, Vol 56, Issue 6, Page 3467-3474. (Details and Link to paper)

  • 2017 Dreger, ZA; Stash, AI; Yu, ZG; Chen, YS; Tao, YC, " High-Pressure Structural Response of an Insensitive Energetic Crystal: Dihydroxylammonium 5,5 '-Bistetrazole-1,1 '-diolate (TKX-50)", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 121, Issue 10, Page 5761-5767. (Details and Link to paper)

  • 2017 Wu, K; Yang, ZH; Pan, S, " The first quaternary diamond-like semiconductor with 10-membered LiS4 rings exhibiting excellent nonlinear optical performances", CHEMICAL COMMUNICATIONS, Vol 53, Issue 21, Page 3010-3013. (Details and Link to paper) [Cited 2 times]

  • 2017 Stoyanov, ES; Nizovtsev, AS, " Stabilization of carbocations CH3+, C2H5+, i-C3H7+, tert-Bu+, and cyclo-pentyl(+) in solid phases: experimental data versus calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 10, Page 7270-7287. (Details and Link to paper)

  • 2017 Zhang, XQ; Cheng, XB; Chen, X; Yan, C; Zhang, Q, " Fluoroethylene Carbonate Additives to Render Uniform Li Deposits in Lithium Metal Batteries", ADVANCED FUNCTIONAL MATERIALS, Vol 27, Issue 10,. (Details and Link to paper)

  • 2017 Su, Y; Li, HF; Ma, HB; Robertson, J; Nathan, A, " Controlling Surface Termination and Facet Orientation in Cu2O Nanoparticles for High Photocatalytic Activity: A Combined Experimental and Density Functional Theory Study", ACS APPLIED MATERIALS & INTERFACES, Vol 9, Issue 9, Page 8100-8106. (Details and Link to paper)

  • 2017 Yang, SB; Li, SN; Shen, D; Tang, SW; Sun, W; Chen, YH, " First-Principles Study of Na Storage in Bilayer Graphene with Double Vacancy Defects", ACTA PHYSICO-CHIMICA SINICA, Vol 33, Issue 3, Page 520-+. (Details and Link to paper)

  • 2017 Bondarchuk, SV; Minaev, BF, " Super high-energy density single-bonded trigonal nitrogen allotrope-a chemical twin of the cubic gauche form of nitrogen", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 9, Page 6698-6706. (Details and Link to paper)

  • 2017 Pan, Z; Chen, J; Jiang, XX; Lin, ZS; Zhang, LX; Fan, LL; Rong, YC; Hu, L; Liu, H; Ren, Y; Kuang, XJ; Xing, XR, " Zero Thermal Expansion and Semiconducting Properties in PbTiO3-Bi(Co, Ti)O-3 Ferroelectric Solid Solutions", INORGANIC CHEMISTRY, Vol 56, Issue 5, Page 2589-2595. (Details and Link to paper)

  • 2017 Gong, PF; Luo, SY; Xiao, K; Huang, Q; Yang, Y; Huang, HW; Wu, YC; Chen, CT; Lin, ZS, " Structure and Characterization of a Zero-Dimensional Alkali Tin Dihalides Compound Cs3Sn3F2CI7 with the [Sn2F2CI4](2-) Clusters", INORGANIC CHEMISTRY, Vol 56, Issue 5, Page 3081-3086. (Details and Link to paper)

  • 2017 Colmenero, F; Bonales, LJ; Cobos, J; Timon, V, " Study of the thermal stability of studtite by in situ Raman spectroscopy and DFT calculations", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Vol 174, Page 245-253. (Details and Link to paper)

  • 2017 Zhao, YF; Li, DC; Liu, ZM, " Structural and elastic DFT study of four structures for Cu2ZnSnS4 under high pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 696, Page 86-95. (Details and Link to paper)

  • 2017 Cheng, WD; Lin, CS; Zhang, H; Huang, YZ; Chai, GL, " Theoretical Evaluation of Terahertz Sources Generated From SnGa(4)Q(7) (Q = S, Se) as Infrared Nonlinear Optical Materials", CHEMPHYSCHEM, Vol 18, Issue 5, Page 519-525. (Details and Link to paper)

  • 2017 Deringer, VL; Csanyi, G, " Machine learning based interatomic potential for amorphous carbon", PHYSICAL REVIEW B, Vol 95, Issue 9, Article No. 94203. (Details and Link to paper)

  • 2017 Xiong, RJ; Sang, G; Zhang, GH; Yan, XY; Li, PL; Yao, Y; Luo, DL; Chen, CA; Tang, T, " Evolution of the active species and catalytic mechanism of Ti doped NaAlH4 for hydrogen storage", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 42, Issue 9, Page 6088-6095. (Details and Link to paper)

  • 2017 Liu, C; Zhao, ZS; Luo, K; Hu, M; Ma, MD; He, JL, " Superhard orthorhombic phase of B2CO compound", DIAMOND AND RELATED MATERIALS, Vol 73, Page 87-92. (Details and Link to paper)

  • 2017 Valakh, MY; Yukhymchuk, VO; Babichuk, IS; Havryliuk, YO; Parasyuk, OV; Piskach, LV; Litvinchuk, AP, " Vibrational spectroscopy of orthorhombic Cu2ZnSiS4 single crystal: Low-temperature polarized Raman scattering and first principle calculations", VIBRATIONAL SPECTROSCOPY, Vol 89, Page 81-84. (Details and Link to paper)

  • 2017 Li, XZ; Neumann, MA; van de Streek, J, " The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine", IUCRJ, Vol 4, Page 175-184. (Details and Link to paper)

  • 2017 Siskos, MG; Choudhary, MI; Gerothanassis, IP, " Hydrogen Atomic Positions of O-H center dot center dot center dot O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with H-1-NMR Chemical Shifts and X-ray Diffraction Methods", MOLECULES, Vol 22, Issue 3, Article No. 415. (Details and Link to paper)

  • 2017 Yuan, DD; Jin, SF; Liu, N; Shen, SJ; Lin, ZP; Li, KK; Chen, XL, " Tuning magnetic properties in quasi-two-dimensional ferromagnetic Fe3-yGe1-xAsxTe2 (0 <= x <= 0.85)", MATERIALS RESEARCH EXPRESS, Vol 4, Issue 3, Article No. 36103. (Details and Link to paper)

  • 2017 Ali, NM; Haleem, AMA; Allam, NK; Rafat, NH, " Numerical simulation and a parametric study of inorganic nanowire solar cells", AND FIELDS, Vol 30, Issue 2,. (Details and Link to paper)

  • 2017 Takaba, H; Kimura, S; Alam, MK, " Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics", CHEMICAL PHYSICS, Vol 485, Page 22-28. (Details and Link to paper)

  • 2017 Poppler, AC; Corlett, EK; Pearce, H; Seymour, MP; Reid, M; Montgomery, MG; Brown, SP, " Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil", ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, Vol 73, Page 149-+. (Details and Link to paper)

  • 2017 Szell, PMJ; Gabriel, SA; Gill, RDD; Wan, SYH; Gabidullin, B; Bryce, DL, " C-13 and F-19 solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles", ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, Vol 73, Page 157-+. (Details and Link to paper)

  • 2017 Kerr, HE; Softley, LK; Suresh, K; Hodgkinson, P; Evans, IR, " Structure and physicochemical characterization of a naproxen-picolinamide cocrystal", ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, Vol 73, Page 168-+. (Details and Link to paper)

  • 2017 Dawson, DM; Walton, RI; Wimperis, S; Ashbrook, SE, " The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography", ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, Vol 73, Page 191-201. (Details and Link to paper)

  • 2017 Hoffmann, K; Hooper, TJN; Zhao, H; Kolb, U; Murshed, MM; Fischer, M; Luhrs, H; Nenert, G; Kudejova, P; Senyshyn, A; Schneider, H; Hanna, JV; Gesing, TM; Fischer, RX, " Crystal chemical characterization of mullite-type aluminum borate compounds", JOURNAL OF SOLID STATE CHEMISTRY, Vol 247, Page 173-187. (Details and Link to paper)

  • 2017 Hadi, MA; Ali, MS; Naqib, SH; Islam, AKMA, " New ternary superconducting compound LaRu2As2: Physical properties from density functional theory calculations", CHINESE PHYSICS B, Vol 26, Issue 3, Article No. 37103. (Details and Link to paper)

  • 2017 Romanini, M; Tamarit, JL; Pardo, LC; Bermejo, FJ; Fernandez-Perea, R; Pratt, FL, " Implanted muon spin spectroscopy on 2-O-adamantane: a model system that mimics the liquid -> glasslike transitions", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 29, Issue 8, Article No. 85405. (Details and Link to paper)

  • 2017 Ghosh, H; Sen, S; Ghosh, A, " Electronic origin of structural transition in 122 Fe based superconductors", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 102, Page 157-167. (Details and Link to paper)

  • 2017 Dong, HL; Wang, L; Zhou, LJ; Hou, TJ; Li, YY, " Theoretical investigations on novel SiC5 siligraphene as gas sensor for air pollutants", CARBON, Vol 113, Page 114-121. (Details and Link to paper)

  • 2017 Azadi, S; Kuhne, TD, " High-pressure hydrogen sulfide by diffusion quantum Monte Carlo", JOURNAL OF CHEMICAL PHYSICS, Vol 146, Issue 8, Article No. 84503. (Details and Link to paper)

  • 2017 Takahashi, H; Yashima, I; Amezawa, K; Eguchi, K; Matsumoto, H; Takamura, H; Yamaguchi, S, " First-Principles Calculations for the Energetics of the Hydration Reaction of Acceptor-Doped BaZrO3", CHEMISTRY OF MATERIALS, Vol 29, Issue 4, Page 1518-1526. (Details and Link to paper)

  • 2017 Li, SF; Jiang, XM; Liu, BW; Yan, D; Lin, CS; Zeng, HY; Guo, GC, " Superpolyhedron-Built Second Harmonic Generation Materials Exhibit Large Mid-Infrared Conversion Efficiencies and High Laser Induced Damage Thresholds", CHEMISTRY OF MATERIALS, Vol 29, Issue 4, Page 1796-1804. (Details and Link to paper)

  • 2017 Shanmugam, R; Thamaraichelvan, A; Ganesan, TK; Viswanathan, B, " Computational evaluation of sub-nanometer cluster activity of singly exposed copper atom with various coordinative environment in catalytic CO2 transformation", APPLIED SURFACE SCIENCE, Vol 396, Page 444-454. (Details and Link to paper)

  • 2017 Gao, YK; Yin, PG, " Origin of asymmetric broadening of Raman peak profiles in Si nanocrystals", SCIENTIFIC REPORTS, Vol 7, Article No. 43602. (Details and Link to paper)

  • 2017 Rehman, SU; Butt, FK; Tariq, Z; Hayat, F; Gilani, R; Aleem, F, " Pressure induced structural and optical properties of cubic phase SnSe: An investigation for the infrared/mid-infrared optoelectronic devices", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 695, Page 194-201. (Details and Link to paper)

  • 2017 Liu, LL; Yang, Y; Li, LP; Yang, ZH; Pan, SL, " SrNO3(OH)center dot H2O: A new member in strontium nitrate hydrate family with an ultraviolet cut-off edge", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 695, Page 1719-1724. (Details and Link to paper)

  • 2017 Rahaman, MZ; Rahman, MA, " ThCr2Si2-type Ru-based superconductors LaRu2M2 (M = P and As): An ab-initio investigation", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 695, Page 2827-2834. (Details and Link to paper)

  • 2017 Long, LY; Xiong, SJ; Meng, M; Liu, LZ; Zhang, JL; Wu, XL; Chu, PK, " Enhancement of Ferromagnetism in Nonmagnetic Metal Oxide Nanoparticles by Facet Engineering", SMALL, Vol 13, Issue 8, Article No. 1602951. (Details and Link to paper)

  • 2017 Frawley, T; Schoonmaker, R; Lee, SH; Du, CH; Steadman, P; Strempfer, J; Ziq, KA; Clark, SJ; Lancaster, T; Hatton, PD, " Elucidation of the helical spin structure of FeAs", PHYSICAL REVIEW B, Vol 95, Issue 6, Article No. 64424. (Details and Link to paper)

  • 2017 Nelson, JR; Needs, RJ; Pickard, CJ, " High-pressure phases of group-II difluorides: Polymorphism and superionicity", PHYSICAL REVIEW B, Vol 95, Issue 5, Article No. 54118. (Details and Link to paper)

  • 2017 Psarras, PC; Wilcox, J; Ball, DW, " Effect of Ag and Pd promotion on CH4 selectivity in Fe(100) Fischer-Tropsch catalysis", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 7, Page 5495-5503. (Details and Link to paper)

  • 2017 Xue, HT; Boschetto, G; Krompiec, M; Morse, GE; Tang, FL; Skylaris, CK, " Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 7, Page 5617-5628. (Details and Link to paper)

  • 2017 Cozzan, C; Griffith, KJ; Laurita, G; Hu, JG; Grey, CP; Seshadri, R, " Structural Evolution and Atom Clustering in beta-SiAlON: beta-Si6-zAlzOzN8-z", INORGANIC CHEMISTRY, Vol 56, Issue 4, Page 2153-2158. (Details and Link to paper)

  • 2017 Kolobov, AV; Fons, P; Krbal, M; Mitrofanov, K; Tominaga, J; Uruga, T, " Local structure of the crystalline and amorphous states of Ga2Te3 phase-change alloy without resonant bonding: A combined x-ray absorption and ab initio study", PHYSICAL REVIEW B, Vol 95, Issue 5, Article No. 54114. (Details and Link to paper)

  • 2017 Xu, XW; Bai, YH; Jin, P; Li, LL; Bai, XG; Liu, GD; Tang, CC, " First-principles calculations on the structural, elastic and electronic properties of a class of ternary carbides: A survey investigation", MATERIALS & DESIGN, Vol 116, Page 331-339. (Details and Link to paper)

  • 2017 Li, L; Wang, YJ; Liu, DX; Ma, CG; Brik, MG; Suchocki, A; Piasecki, M; Reshak, AH, " Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites", MATERIALS CHEMISTRY AND PHYSICS, Vol 188, Page 39-48. (Details and Link to paper)

  • 2017 Liang, F; Kang, L; Lin, ZS; Wu, YC; Chen, CT, " Analysis and prediction of mid-IR nonlinear optical metal sulfides with diamond-like structures", COORDINATION CHEMISTRY REVIEWS, Vol 333, Page 57-70. (Details and Link to paper) [Cited 7 times]

  • 2017 Liu, C; Ma, MD; Yuan, XH; Sun, H; Ying, P; Xu, B; Zhao, ZS; He, JL, " Metastable phases, phase transformation and properties of AlAs based on first-principle study", COMPUTATIONAL MATERIALS SCIENCE, Vol 128, Page 337-342. (Details and Link to paper)

  • 2017 Achmad, TL; Fu, WX; Chen, H; Zhang, C; Yang, ZG, " Effects of alloying elements concentrations and temperatures on the stacking fault energies of Co-based alloys by computational thermodynamic approach and first-principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 694, Page 1265-1279. (Details and Link to paper)

  • 2017 Arcos-Ramos, R; Maldonado-Dominguez, M; Ordonez-Hernandez, J; Romero-Avila, M; Farfan, N; Carreon-Castro, MD, " 3-Substituted-7-(diethylamino)coumarins as molecular scaffolds for the bottom-up self-assembly of solids with extensive pi-stacking", JOURNAL OF MOLECULAR STRUCTURE, Vol1130, Page 914-921. (Details and Link to paper)

  • 2017 Li, DF; Zhang, KW; Song, MX; Zhai, NC; Sun, CL; Li, HB, " High-pressure Raman study of Terephthalonitrile", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Vol 173, Page 376-382. (Details and Link to paper)

  • 2017 de Wijs, GA; Laskowski, R; Blaha, P; Havenith, RWA; Kresse, G; Marsman, M, " NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations", JOURNAL OF CHEMICAL PHYSICS, Vol 146, Issue 6, Article No. 64115. (Details and Link to paper)

  • 2017 Holmes, ST; Iuliucci, RJ; Mueller, KT; Dybowski, C, " Semi-empirical refinements of crystal structures using O-17 quadrupolar-coupling tensors", JOURNAL OF CHEMICAL PHYSICS, Vol 146, Issue 6, Article No. 64201. (Details and Link to paper)

  • 2017 Wu, WL; Fang, MH; Zhou, WL; Lesniewski, T; Mahlik, S; Grinberg, M; Brik, MG; Sheu, HS; Cheng, BM; Wang, J; Liu, RS, " High Color Rendering Index of Rb2GeF6:Mn4+ for Light-Emitting Diodes", CHEMISTRY OF MATERIALS, Vol 29, Issue 3, Page 935-939. (Details and Link to paper)

  • 2017 Liao, NB; Zhang, M; Zhou, HM; Xue, W, " Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations", SCIENTIFIC REPORTS, Vol 7, Article No. 42705. (Details and Link to paper)

  • 2017 Chen, J; Gao, QL; Sanson, A; Jiang, XX; Huang, QZ; Carnera, A; Rodriguez, CG; Olivi, L; Wang, L; Hu, L; Lin, K; Ren, Y; Lin, ZS; Wang, C; Gu, L; Deng, JX; Attfield, JP; Xing, XR, " Tunable thermal expansion in framework materials through redox intercalation", NATURE COMMUNICATIONS, Vol 8, Article No. 14441. (Details and Link to paper)

  • 2017 Moreau, F; da Silva, I; Al Smail, NH; Easun, TL; Savage, M; Godfrey, HGW; Parker, SF; Manuel, P; Yang, SH; Schroder, M, " Unravelling exceptional acetylene and carbon dioxide adsorption within a tetra-amide functionalized metal-organic framework", NATURE COMMUNICATIONS, Vol 8, Article No. 14085. (Details and Link to paper)

  • 2017 Ganz, E; Ganz, AB; Yang, LM; Dornfeld, M, " The initial stages of melting of graphene between 4000 K and 6000 K", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 5, Page 3756-3762. (Details and Link to paper)

  • 2017 Benahmed, A; Bouhemadou, A; Khenata, R; Bin-Omran, S, " Ab initio study of the electronic, optical and thermodynamic properties of the ternary phosphides LiAeP (Ae = Sr, Ba)", INDIAN JOURNAL OF PHYSICS, Vol 91, Issue 2, Page 157-167. (Details and Link to paper)

  • 2017 Pele, LC; Haas, CT; Hewitt, RE; Robertson, J; Skepper, J; Brown, A; Hernandez-Garrido, JC; Midgley, PA; Faria, N; Chappell, H; Powell, JJ, " Synthetic mimetics of the endogenous gastrointestinal nanomineral: Silent constructs that trap macromolecules for intracellular delivery", NANOMEDICINE-NANOTECHNOLOGY BIOLOGY AND MEDICINE, Vol 13, Issue 2, Page 619-630. (Details and Link to paper)

  • 2017 Hadi, MA; Panayiotatos, Y; Chroneos, A, " Structural and optical properties of the recently synthesized (Zr3-x Ti (x) )AlC2 MAX phases", JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, Vol 28, Issue 4, Page 3386-3393. (Details and Link to paper)

  • 2017 Tse, G; Yu, DP, " The First Principle Study: Structural, Electronic, Optical, Phonon and Elastic Properties in Bulk and Monolayer Molybdenum Ditelluride", JOURNAL OF NANOELECTRONICS AND OPTOELECTRONICS, Vol 12, Issue 2, Page 89-99. (Details and Link to paper)

  • 2017 Longoni, G; Cabrera, RLP; Polizzi, S; D'Arienzo, M; Mari, CM; Cuo, Y; Ruffo, R, " Shape-Controlled TiO2 Nanocrystals for Na-Ion Battery Electrodes: The Role of Different Exposed Crystal Facets on the Electrochemical Properties", NANO LETTERS, Vol 17, Issue 2, Page 992-1000. (Details and Link to paper)

  • 2017 Liu, H; Liu, ZT; Ren, J; Liu, QJ, " Structural, electronic, mechanical, dielectric and optical properties of TiSiO4: First-principles study", SOLID STATE COMMUNICATIONS, Vol 251, Page 43-49. (Details and Link to paper)

  • 2017 Jiang, CL; Liu, QJ; Liu, FS; Liu, ZT, " Stability and electronic properties of CuAlO2 (11(2)over-bar 0) surfaces", CURRENT APPLIED PHYSICS, Vol 17, Issue 2, Page 126-129. (Details and Link to paper)

  • 2017 Liu, CT; Hong, CW, " Photoanode nanostructure design and electron transport prediction", COMPUTATIONAL MATERIALS SCIENCE, Vol 127, Page 103-109. (Details and Link to paper)

  • 2017 Yang, ZJ; Linghu, RF; Gao, QH; Xiong, HN; Xu, ZJ; Tang, L; Jia, GZ, " Structural evolution of (Ti0.5V0.5)(n+1)GeCn (n=1-4) under pressure from first principles", COMPUTATIONAL MATERIALS SCIENCE, Vol 127, Page 251-260. (Details and Link to paper)

  • 2017 Feng, P; Chen, XF; Li, XJ; Zhao, D; Xie, SJ; Xu, LY; He, GZ, " The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study", MICROPOROUS AND MESOPOROUS MATERIALS, Vol 239, Page 354-362. (Details and Link to paper)

  • 2017 Gao, QH; Du, A; Yang, ZJ, " Structural inheritance and difference between Ti2AlC, Ti3AlC2 and Ti5Al2C3 under pressure from first principles", MODERN PHYSICS LETTERS B, Vol 31, Issue 3, Article No. 1750016. (Details and Link to paper)

  • 2017 Azadi, S; Drummond, ND; Foulkes, WMC, " Nature of the metallization transition in solid hydrogen", PHYSICAL REVIEW B, Vol 95, Issue 3, Article No. 35142. (Details and Link to paper)

  • 2017 Fedele, L; Sauvage, F; Gottis, S; Davoisne, C; Salager, E; Chotard, JN; Becuwe, M, " 2D-Layered Lithium Carboxylate Based on Biphenyl Core as Negative Electrode for Organic Lithium-Ion Batteries", CHEMISTRY OF MATERIALS, Vol 29, Issue 2, Page 546-554. (Details and Link to paper)

  • 2017 Song, YX; Luo, M; Lin, CS; Ye, N, " Structural Modulation of Nitrate Group with Cations to Affect SHG Responses in RE(OH)(2)NO3 (RE = La, Y, and Gd): New Polar Materials with Large NLO Effect after Adjusting pH Values of Reaction Systems", CHEMISTRY OF MATERIALS, Vol 29, Issue 2, Page 896-903. (Details and Link to paper) [Cited 2 times]

  • 2017 Wehinger, B; Mirone, A; Krisch, M; Bosak, A, " Full Elasticity Tensor from Thermal Diffuse Scattering", PHYSICAL REVIEW LETTERS, Vol 118, Issue 3, Article No. 35502. (Details and Link to paper)

  • 2017 Prentice, JCA; Monserrat, B; Needs, RJ, " First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond", PHYSICAL REVIEW B, Vol 95, Issue 1, Article No. 14108. (Details and Link to paper)

  • 2017 Li, HF; Robertson, J, " Yttrium passivation of defects in GeO2 and GeO2/Ge interfaces", APPLIED PHYSICS LETTERS, Vol 110, Issue 3, Article No. 32903. (Details and Link to paper)

  • 2017 Zhao, LL; Fei, FY; Wang, J; Wang, FN; Wang, CL; Li, JC; Wang, JY; Cheng, ZX; Dou, SX; Wang, XL, " Improvement of thermoelectric properties and their correlations with electron effective mass in Cu1.98SxSe1-x", SCIENTIFIC REPORTS, Vol 7, Article No. 40436. (Details and Link to paper)

  • 2017 Zhang, YJ; Liu, ZH; Liu, GD; Ma, XQ, " Structural, electronic and magnetic properties of CoFeTiGa1-xSbx, compounds", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 422, Page 32-36. (Details and Link to paper)

  • 2017 Taylor, SD; Marcano, MC; Becker, U, " A first principles investigation of electron transfer between Fe(II) and U(VI) on insulating Al- vs. semiconducting Fe-oxide surfaces via the proximity effect", GEOCHIMICA ET COSMOCHIMICA ACTA, Vol 197, Page 305-322. (Details and Link to paper)

  • 2017 Zhou, L; Xiu, FY; Qiu, M; Xia, SW; Yu, LM, " The adsorption and dissociation of water molecule on goethite (010) surface: A DFT approach", APPLIED SURFACE SCIENCE, Vol 392, Page 760-767. (Details and Link to paper)

  • 2017 Parker, SF, " Assignment of the vibrational spectra of the parent polysilsesquioxane (POSS): Octahydridosilasequioxane, H8Si8O12", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Vol 171, Page 222-228. (Details and Link to paper)

  • 2017 Li, L; Wang, Y; Lei, BH; Han, SJ; Yang, ZH; Li, HY; Pan, SL, " LiRb2PO4: a new deep-ultraviolet nonlinear optical phosphate with a large SHG response", JOURNAL OF MATERIALS CHEMISTRY C, Vol 5, Issue 2, Page 269-274. (Details and Link to paper)

  • 2017 Chen, PS; Fan, ST; Lan, HS; Liu, CW, " Band calculation of lonsdaleite Ge", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 50, Issue 1, Article No. 15107. (Details and Link to paper)

  • 2017 Si, Y; Yang, HM; Wu, HY; Huang, WQ; Yang, K; Peng, P; Huang, GF, " Tuning the near-gap electronic structure of Cu2O by anion-cation co-doping for enhanced solar energy conversion", MODERN PHYSICS LETTERS B, Vol 31, Issue 1, Article No. 1650429. (Details and Link to paper)

  • 2017 Zhao, SG; Yang, Y; Shen, YG; Zhao, BQ; Li, L; Ji, CM; Wu, ZY; Yuan, DQ; Lin, ZS; Hong, MC; Luo, JH, " Cooperation of Three Chromophores Generates the Water-Resistant Nitrate Nonlinear Optical Material Bi3TeO6OH(NO3)(2)", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 56, Issue 2, Page 540-544. (Details and Link to paper)

  • 2017 Dong, LP; Jia, RX; Xin, B; Peng, B; Zhang, YM, " Effects of oxygen vacancies on the structural and optical properties of beta-Ga2O3", SCIENTIFIC REPORTS, Vol 7, Article No. 40160. (Details and Link to paper)

  • 2017 Wang, LY; Zhao, YM; Zhang, ZF; Wang, JM; Wang, Q; Zheng, ZB; Deng, ZW; Zhang, HL, " Polymorphs of acyclovir-maleic acid salt and their reversible phase transition", JOURNAL OF MOLECULAR STRUCTURE, Vol1127, Page 247-251. (Details and Link to paper)

  • 2017 Zhao, WW, " A new non-centrosymmetry compound: Synthesis, crystal structure and electronic structure study of hydrated sodium borate Na-2[BO2(OH)]center dot H2O", JOURNAL OF MOLECULAR STRUCTURE, Vol1127, Page 252-256. (Details and Link to paper)

  • 2017 Nowicka-Scheibe, J; Pawlukojc, A; Sobczyk, L; Janski, J, " On 2:1 melamine - Squaric acid dihydrate complex: The structure and vibrational spectra", JOURNAL OF MOLECULAR STRUCTURE, Vol1127, Page 590-596. (Details and Link to paper)

  • 2017 Zhang, BL, " Investigations of the magnetic, mechanical and thermodynamic properties of cubic phase LaMO3 (M=Ti similar to Fe)", PHILOSOPHICAL MAGAZINE LETTERS, Vol 97, Issue 5, Page 169-179. (Details and Link to paper)

  • 2017 Ready, AJ; Haynes, PD; Rugg, D; Sutton, AP, " Stacking faults and the gamma-surface on first-order pyramidal planes in alpha-titanium", PHILOSOPHICAL MAGAZINE, Vol 97, Issue 14, Page 1129-1143. (Details and Link to paper)

  • 2017 Lu, JJ; Shi, GQ; Wu, HP; Wen, M; Hou, DW; Yang, ZH; Zhang, FF; Pan, SL, " Experimental and ab initio studies of two UV nonlinear optical materials", RSC ADVANCES, Vol 7, Issue 33, Page 20259-20265. (Details and Link to paper)

  • 2017 Handley, CM; Freeman, CL, " A new potential for methylammonium lead iodide", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 3, Page 2322-2330. (Details and Link to paper)

  • 2017 Sui, Q; Ren, XT; Dai, YX; Wang, K; Li, WT; Gong, T; Fang, JJ; Zou, B; Gao, EQ; Wang, L, " Piezochromism and hydrochromism through electron transfer: new stories for viologen materials", CHEMICAL SCIENCE, Vol 8, Issue 4, Page 2758-2768. (Details and Link to paper)

  • 2017 Poppler, AC; Walker, D; Brown, SP, " A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts", CRYSTENGCOMM, Vol 19, Issue 2, Page 224-236. (Details and Link to paper)

  • 2017 Jezowski, SR; Monaco, S; Yennawar, HP; Wonderling, NM; Mathers, RT; Schatschneider, B, " Unusual physical behaviour and polymorphic phase transitions in crystalline bicyclic anhydrides", CRYSTENGCOMM, Vol 19, Issue 2, Page 276-284. (Details and Link to paper)

  • 2017 El-Samahy, FA; El-Hussieny, M; El-Sayed, NF; Shalaby, EM; Osman, FH, " Synthesis and pharmacological evaluation of a novel series of cyclopentenone derivatives", JOURNAL OF CHEMICAL RESEARCH Issue 1, Page 50-56. (Details and Link to paper)

  • 2017 Yang, J; Dai, YH; Lu, SB; Jiang, XW; Wang, FF; Chen, JN, " Physical mechanism of resistance switching in the co-doped RRAM", JOURNAL OF SEMICONDUCTORS, Vol 38, Issue 1, Article No. 14008. (Details and Link to paper)

  • 2017 Lin, H; Chen, JF; Cui, YM; Zhang, ZJ; Yang, DD; Zhu, SG; Li, HZ, " A DFT-D Study on Structural, Electronic, Thermodynamic, and Mechanical Properties of HMX/MPNO Cocrystal under High Pressure", JOURNAL OF ENERGETIC MATERIALS, Vol 35, Issue 2, Page 157-171. (Details and Link to paper)

  • 2017 Blanchard, M; Balan, E; Schauble, EA, " Equilibrium Fractionation of Non-traditional Isotopes: a Molecular Modeling Perspective", NON-TRADITIONAL STABLE ISOTOPES, Vol 82, Page 27-63. (Details and Link to paper)

  • 2017 Lei, BH; Yang, ZH; Pan, SL, " Enhancing optical anisotropy of crystals by optimizing bonding electron distribution in anionic groups", CHEMICAL COMMUNICATIONS, Vol 53, Issue 19, Page 2818-2821. (Details and Link to paper)

  • 2017 Li, GM; Liu, Q; Wu, K; Yang, ZH; Pan, SL, " Na(2)CdGe(2)Q(6) (Q = S, Se): two metal-mixed chalcogenides with phase-matching abilities and large second-harmonic generation responses", DALTON TRANSACTIONS, Vol 46, Issue 9, Page 2778-2784. (Details and Link to paper)

  • 2017 Mutailipu, M; Su, X; Zhang, M; Yang, ZH; Pan, SL, " Ban+2Znn(BO3)(n)(B2O5)F-n (n=1, 2): new members of the zincoborate fluoride series with two kinds of isolated B-O units", INORGANIC CHEMISTRY FRONTIERS, Vol 4, Issue 2, Page 281-288. (Details and Link to paper)

  • 2017 Lin, H; Chen, JF; Zhu, SG; Li, HZ; Huang, Y, " Synthesis, Characterization, Detonation Performance, and DFT Calculation of HMX/PNO Cocrystal Explosive", JOURNAL OF ENERGETIC MATERIALS, Vol 35, Issue 1, Page 95-108. (Details and Link to paper)

  • 2017 Xiao, L; Cao, ZB; Yao, JY; Lin, ZS; Hu, ZG, " A new cerium iodate infrared nonlinear optical material with a large second-harmonic generation response", JOURNAL OF MATERIALS CHEMISTRY C, Vol 5, Issue 8, Page 2130-2134. (Details and Link to paper)

  • 2017 Ma, ZY; Han, Z; Liu, XH; Yu, XH; Wang, DY; Tian, Y, " Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties", NANOMATERIALS, Vol 7, Issue 1,. (Details and Link to paper)

  • 2017 Wen, LL; Ding, KN; Huang, SP; Zhang, YF; Lia, Y; Chena, WK, " Why does F-doping enhance the photocatalytic water-splitting performance of mBiVO(4)? - a density functional theory study", NEW JOURNAL OF CHEMISTRY, Vol 41, Issue 3, Page 1094-1102. (Details and Link to paper)

  • 2017 Dracinsky, M; Storch, J; Cirkva, V; Cisarova, I; Sykora, J, " Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 4, Page 2900-2907. (Details and Link to paper)

  • 2017 Cajzl, J; Nekvindova, P; Mackova, A; Malinsky, P; Sedmidubsky, D; Husak, M; Remes, Z; Varga, M; Kromka, A; Bottger, R; Oswald, J, " Erbium ion implantation into diamond-measurement and modelling of the crystal structure", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 8, Page 6233-6245. (Details and Link to paper)

  • 2017 Yang, WM; Zhang, B; Zhang, QT; Wang, LX; Song, B; Ding, Y; Wong, CP, " Adjusting the band structure and defects of ZnO quantum dots via tin doping", RSC ADVANCES, Vol 7, Issue 19, Page 11345-11354. (Details and Link to paper)

  • 2017 Yang, Q; Tan, CJ; Meng, RS; Jiang, JK; Liang, QH; Sun, X; Yang, DG; Chen, XP, " AlN/BP Heterostructure Photocatalyst for Water Splitting", IEEE ELECTRON DEVICE LETTERS, Vol 38, Issue 1, Page 145-148. (Details and Link to paper) [Cited 2 times]

  • 2017 Li, Q; Luo, Q; Gu, QF, " Insights into the composition exploration of novel hydrogen storage alloys: evaluation of the Mg-Ni-Nd-H phase diagram", JOURNAL OF MATERIALS CHEMISTRY A, Vol 5, Issue 8, Page 3848-3864. (Details and Link to paper)

  • 2017 Aubert, E; Abboud, M; Doudouh, A; Durand, P; Peluso, P; Ligresti, A; Vigolo, B; Cossu, S; Pale, P; Mamane, V, " Silver(I) coordination polymers with 3,3 ',5,5 '-tetrasubstituted 4,4 '-bipyridine ligands: towards new porous chiral materials", RSC ADVANCES, Vol 7, Issue 12, Page 7358-7367. (Details and Link to paper)

  • 2017 Yang, Y; Jiang, XX; Gong, PF; Molokeev, MS; Li, XD; Li, YC; Wu, X; Wu, YC; Lin, ZS, " High mechanical strength in Zn4B6O13 with an unique sodalite-cage structure", RSC ADVANCES, Vol 7, Issue 4, Page 2038-2043. (Details and Link to paper)

  • 2017 Sun, YZ; Yang, ZH; Hou, DW; Pan, SL, " Theoretical investigation on the balance between large band gap and strong SHG response in BMO4 (M = P and As) crystals", RSC ADVANCES, Vol 7, Issue 5, Page 2804-2809. (Details and Link to paper)

  • 2017 Huang, XN; Fan, SW; Pan, LQ, " Electronic structures and half-metallicity of carbon doped bulk and surface CdS: The modified Becke-Johnson potential calculation", SOLID STATE COMMUNICATIONS, Vol 250, Page 108-111. (Details and Link to paper)

  • 2017 Huang, BL; Peng, DF; Pan, CF, " "Energy Relay Center" for doped mechanoluminescence materials: a case study on Cu-doped and Mn-doped CaZnOS", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 2, Page 1190-1208. (Details and Link to paper) [Cited 3 times]

  • 2017 Molpeceres, G; Timon, V; Jimenez-Redondo, M; Escribano, R; Mate, B; Tanarro, I; Herrero, VJ, " Structure and infrared spectra of hydrocarbon interstellar dust analogs", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 2, Page 1352-1360. (Details and Link to paper)

  • 2017 Jimenez-Orozco, C; Florez, E; Moreno, A; Liu, P; Rodriguez, JA, " Acetylene adsorption on delta-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 19, Issue 2, Page 1571-1579. (Details and Link to paper)

  • 2017 Xu, DD; Zhang, FF; Sun, YZ; Yang, ZH; Lei, BH; Liu, LL; Pan, SL, " LiRb2LaB2O6: a new rare-earth borate with a MOF-5-like topological structure and a short UV cut-off edge", DALTON TRANSACTIONS, Vol 46, Issue 1, Page 193-199. (Details and Link to paper)

  • 2017 Ishikawa, S; Jones, DR; Iqbal, S; Reece, C; Morgan, DJ; Willock, DJ; Miedziak, PJ; Bartley, JK; Edwards, JK; Murayama, T; Ueda, W; Hutchings, GJ, " Identification of the catalytically active component of Cu-Zr-O catalyst for the hydrogenation of levulinic acid to gamma-valerolactone", GREEN CHEMISTRY, Vol 19, Issue 1, Page 225-236. (Details and Link to paper)

  • 2017 Ding, K; Zhang, XJ; Xia, FF; Wang, RB; Kuang, YW; Duhm, S; Jie, JS; Zhang, XH, " Surface charge transfer doping induced inversion layer for high-performance graphene/silicon heterojunction solar cells", JOURNAL OF MATERIALS CHEMISTRY A, Vol 5, Issue 1, Page 285-291. (Details and Link to paper)

  • 2017 Zeng, XY; Xiao, XY; Zhang, WP; Wan, CX; Wang, HL, " Interfacial charge transfer and mechanisms of enhanced photocatalysis of an anatase TiO2(001)-MoS2-graphene nanocomposite: A first-principles investigation", COMPUTATIONAL MATERIALS SCIENCE, Vol 126, Page 43-51. (Details and Link to paper)

  • 2017 Qiu, YQ; Cui, WY; Li, LJ; Ye, JJ; Wang, J; Zhang, Q, " Structural, electronic properties with different terminations for fluorapatite (001) surface: A first-principles investigation", COMPUTATIONAL MATERIALS SCIENCE, Vol 126, Page 132-138. (Details and Link to paper)

  • 2017 Jiao, Z; Li, C; Bai, Y; Zhang, MJ; Liu, QJ; Ling, XY; Gong, Y; Liu, FS; Liu, ZT, " A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure", COMPUTATIONAL MATERIALS SCIENCE, Vol 126, Page 280-286. (Details and Link to paper)

  • 2017 Danovich, M; Aleiner, IL; Drummond, ND; Fal'ko, VI, " Fast Relaxation of Photo-Excited Carriers in 2-D Transition Metal Dichalcogenides", IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS, Vol 23, Issue 1, Article No. 6000105. (Details and Link to paper)

  • 2016 Li, K; Liu, HY; Zhang, RG; Ling, LX; Wang, BJ, " Interaction between bimetal cluster Ni2Co2 and MgO and its effect on H adsorption and H-2 dissociation: A DFT study", APPLIED SURFACE SCIENCE, Vol 390, Page 7-16. (Details and Link to paper)

  • 2016 Zhang, LL; Liu, W; Dou, YB; Du, Z; Shao, MH, " The Role of Transition Metal and Nitrogen in Metal-N-C Composites for Hydrogen Evolution Reaction at Universal pHs", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 51, Page 29047-29053. (Details and Link to paper)

  • 2016 Chen, WH; Cheng, HC; Yu, CF, " The mechanical, thermodynamic, and electronic properties of cubic Au4Al crystal via first-principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 689, Page 857-864. (Details and Link to paper)

  • 2016 El Khalifi, M; Lippens, PE, " First-Principles Investigation of the Fe-57 Mossbauer Parameters of LiFePO4 and FePO4", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 50, Page 28375-28389. (Details and Link to paper)

  • 2016 Wang, Y; Yang, QY; Zhong, CL; Li, JP, " Graphene-like Poly(triazine imide) as N-2-Selective Ultrathin Membrane for Postcombustion CO2 Capture", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 50, Page 28782-28788. (Details and Link to paper)

  • 2016 Li, XH; Cui, HL; Zhang, RZ, " First-principles study of the electronic and optical properties of a new metallic MoAlB", SCIENTIFIC REPORTS, Vol 6, Article No. 39790. (Details and Link to paper)

  • 2016 Liu, GN; Li, K; Fan, QS; Sun, H; Li, XY; Han, XN; Li, Y; Zhang, ZW; Li, CC, " A simultaneous disulfide bond cleavage, N,S-bialkylation/N-protonation and self-assembly reaction: syntheses, structures and properties of two hybrid iodoargentates with thiazolyl-based heterocycles", DALTON TRANSACTIONS, Vol 45, Issue 47, Page 19062-19071. (Details and Link to paper)

  • 2016 Xiong, HH; Zhang, HN, " First-principles investigation on partitioning behavior of rare earth elements between alpha-Fe and Fe3C", ACTA PHYSICA SINICA, Vol 65, Issue 24, Article No. 248101. (Details and Link to paper)

  • 2016 Wang, ML; Chen, Z; Chen, D; Xia, CJ; Wu, Y, " Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations", MODERN PHYSICS LETTERS B, Vol 30, Issue 35, Article No. 1650414. (Details and Link to paper)

  • 2016 Wang, XF; Ma, JJ; Jiao, ZY, " Phasestability, mechanical properties and lattice thermal conductivity of Ti-2(AlxSn1-x)Csolidsolutions: ADFT study", MODERN PHYSICS LETTERS B, Vol 30, Issue 35, Article No. 1650413. (Details and Link to paper)

  • 2016 Wang, H; Qu, ZP; Dong, SC; Xie, HB; Tang, C, " Superior Performance of Fe1-xWxO delta for the Selective Catalytic Reduction of NOx with NH3: Interaction between Fe and W", ENVIRONMENTAL SCIENCE & TECHNOLOGY, Vol 50, Issue 24, Page 13511-13519. (Details and Link to paper)

  • 2016 Ali, MA; Islam, AKMA; Jahan, N; Karimunnesa, S, " First-principles study of SnO under high pressure", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 31, Article No. 1650228. (Details and Link to paper)

  • 2016 Bao, WZ; Su, DW; Zhang, WX; Guo, X; Wang, GX, " 3D Metal Carbide@Mesoporous Carbon Hybrid Architecture as a New Polysulfide Reservoir for Lithium-Sulfur Batteries", ADVANCED FUNCTIONAL MATERIALS, Vol 26, Issue 47, Page 8746-8756. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhang, XD; Wang, F; Li, ZJ; Jiang, W, " Phase stability, elastic and electronic properties of Cr2TiAlC2: A new ordered layered ternary carbide", MATERIALS LETTERS, Vol 185, Page 389-391. (Details and Link to paper)

  • 2016 Zhao, YF; Yang, HY; Yang, B; Liu, ZX; Yang, P, " Effects of uniaxial stress on the electrical structure and optical properties of Al-doped n-type ZnO", SOLAR ENERGY, Vol 140, Page 21-26. (Details and Link to paper)

  • 2016 Xing, WQ; Yu, XY; Li, H; Ma, L; Zuo, W; Dong, P; Wang, WX; Ding, M, " Microstructure and mechanical properties of Sn-9Zn-xAl(2)O(3) nanoparticles (x=0-1) lead-free solder alloy: First-principles calculation and experimental research", MICROSTRUCTURE AND PROCESSING, Vol 678, Page 252-259. (Details and Link to paper)

  • 2016 Zhou, ZB; Zhou, XL; Zhang, KH, " Structural, phase stability, electronic, elastic properties and hardness of IrN2 and zinc blende IrN: First-principles calculations", PHYSICA B-CONDENSED MATTER, Vol 503, Page 141-146. (Details and Link to paper)

  • 2016 Kim, E; Shin, E; Ko, G; Kim, SH; Han, OH; Kwak, SK; Seo, Y, " Enclathration of CHF3 and C2F6 molecules in gas hydrates for potential application in fluorinated gas (F-gas) separation", CHEMICAL ENGINEERING JOURNAL, Vol 306, Page 298-305. (Details and Link to paper)

  • 2016 Yadav, A; Dashora, A; Patel, N; Miotello, A; Press, M; Kothari, DC, " Study of 2D MXene Cr2C material for hydrogen storage using density functional theory", APPLIED SURFACE SCIENCE, Vol 389, Page 88-95. (Details and Link to paper)

  • 2016 Wei, SL; Li, D; Lv, YZ; Liu, Z; Tian, FB; Duan, DF; Liu, BB; Cui, T, " Strong covalent boron bonding induced extreme hardness of VB3", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 688, Page 1101-1107. (Details and Link to paper)

  • 2016 Zhou, YJ; Lu, Z; Xu, SF; Xu, D; Wei, B, " Investigation of a solid oxide fuel cells catalyst LaSrNiO4: Electronic structure, surface segregation, and oxygen adsorption", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 41, Issue 46, Page 21497-21502. (Details and Link to paper)

  • 2016 Wu, X; Huang, WQ; Huang, ZM; Qin, CJ; Tang, YL, " The energy band structure of Si and Ge nanolayers", MODERN PHYSICS LETTERS B, Vol 30, Issue 34, Article No. 1650402. (Details and Link to paper)

  • 2016 Xia, SH; Liu, L; Kong, YK; Wang, HG; Wang, MS, " A first-principles study of the effects of different Al constituents on Ga1-xAlxN nanowires", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 30, Article No. 1650217. (Details and Link to paper)

  • 2016 Yue, CY; Lei, XW; Han, YF; Lu, XX; Tian, YW; Xu, J; Liu, XF; Xu, X, " Transition-Metal-Complex Cationic Dyes Photosensitive to Two Types of 2D Layered Silver Bromides with Visible-Light-Driven Photocatalytic Properties", INORGANIC CHEMISTRY, Vol 55, Issue 23, Page 12193-12203. (Details and Link to paper)

  • 2016 Wu, H; Zhang, CS; Fan, GH; Geng, L; Wang, GC, " Origin of reduced anisotropic deformation in hexagonal close packed Ti-Al alloy", MATERIALS & DESIGN, Vol 111, Page 119-125. (Details and Link to paper)

  • 2016 Escamilla, R; Carvajal, E; Cruz-Irisson, M; Romero, M; Gomez, R; Marquina, V; Galvan, DH; Duran, A, " First-principles study of the structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure", JOURNAL OF MOLECULAR STRUCTURE, Vol1125, Page 350-357. (Details and Link to paper)

  • 2016 Jiao, ZY; Wang, TX; Ma, SH, " Phase stability, mechanical properties and lattice thermal conductivity of ceramic material (Nb1-xTix)(4)AlC3 solid solutions", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 687, Page 47-53. (Details and Link to paper) [Cited 2 times]

  • 2016 Xu, Z; Li, YP; Li, CX; Liu, ZT, " Structural, electronic and optical properties of B, N and Ni-doped zinc-blende GeC by first-principles calculation", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 687, Page 168-173. (Details and Link to paper)

  • 2016 Sun, W; Liu, JC; Xiang, HM; Zhou, YC, " A Theoretical Investigation on the Anisotropic Surface Stability and Oxygen Adsorption Behavior of ZrB2", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 12, Page 4113-4120. (Details and Link to paper)

  • 2016 Sun, DQ; Wang, YX; Zhang, XY; Zhang, MY; Niu, YF, " First-principles calculation on the thermodynamic and elastic properties of precipitations in Al-Cu alloys", SUPERLATTICES AND MICROSTRUCTURES, Vol 100, Page 112-119. (Details and Link to paper)

  • 2016 Liu, YZ; Xing, JD; Li, YF; Tan, J; Sun, L; Yan, JB, " Mechanical properties and anisotropy of thermal conductivity of Fe3-xCrxO4 (x=0-3)", JOURNAL OF MATERIALS RESEARCH, Vol 31, Issue 23, Page 3805-3813. (Details and Link to paper)

  • 2016 Song, T; Fan, SW; Wang, RG; Pan, LQ, " Magnetism and Electronic Structures of Carbon-Doped CdTe: by Modified Becke-Johnson Method Calculation", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 12, Page 3175-3179. (Details and Link to paper)

  • 2016 Guo, SP; Chi, Y; Zou, JP; Xue, HG, " Crystal and electronic structures, and photoluminescence and photocatalytic properties of alpha-EuZrS3", NEW JOURNAL OF CHEMISTRY, Vol 40, Issue 12, Page 10219-10226. (Details and Link to paper)

  • 2016 Yang, H; Sun, X; Liu, SX; Zou, Y; Li, L; Liu, JL; Ren, XM, " Insights into understanding water mediated proton conductivity in an intercalated hybrid solid of kaolinite at ambient temperature", NEW JOURNAL OF CHEMISTRY, Vol 40, Issue 12, Page 10233-10239. (Details and Link to paper)

  • 2016 Liu, QZ; Wang, SS; Wang, TF; Lin, JG; Ju, XH; Qiu, L, " Experimental and theoretical studies on a novel helical architecture driven by hydrogen and halogen bonding interactions", JOURNAL OF CHEMICAL SCIENCES, Vol 128, Issue 12, Page 1895-1904. (Details and Link to paper)

  • 2016 Lei, WY; Zhang, TT; Liu, P; Rodriguez, JA; Liu, G; Liu, MH, " Bandgap- and Local Field-Dependent Photoactivity of Ag/Black Phosphorus Nanohybrids", ACS CATALYSIS, Vol 6, Issue 12, Page 8009-8020. (Details and Link to paper)

  • 2016 Li, H; Shang, J; Zhu, HJ; Yang, ZP; Ai, ZH; Zhang, LZ, " Oxygen Vacancy Structure Associated Photocatalytic Water Oxidation of BiOCl", ACS CATALYSIS, Vol 6, Issue 12, Page 8276-8285. (Details and Link to paper)

  • 2016 Brus, J; Czernek, J; Kobera, L; Urbanova, M; Abbrent, S; Husak, M, " Predicting the Crystal Structure of Decitabine by Powder NMR Crystallography: Influence of Long-Range Molecular Packing Symmetry on NMR Parameters", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 12, Page 7102-7111. (Details and Link to paper)

  • 2016 Czernek, J; Brus, J, " The plane-wave DFT investigations into the structure and the B-11 solid-state NMR parameters of lithium fluorooxoborates", CHEMICAL PHYSICS LETTERS, Vol 666, Page 22-27. (Details and Link to paper)

  • 2016 Wu, LL; Wan, BA; Liu, HY; Gou, HY; Yao, YS; Li, ZP; Zhang, JW; Gao, FM; Mao, HK, " Coexistence of Superconductivity and Superhardness in Beryllium Hexaboride Driven by Inherent Multicenter Bonding", Journal of Physical Chemistry Letters, Vol 7, Issue 23, Page 4898-4904. (Details and Link to paper)

  • 2016 Taylor, SD; Powell, BA; Becker, U, " Influence of the goethite (alpha-FeOOH) surface on the stability of distorted PuO2 and PuO2-x phases", RADIOCHIMICA ACTA, Vol 104, Issue 12, Page 821-841. (Details and Link to paper)

  • 2016 Zhang, X; Gui, WH; Zeng, QF; Chen, QC, " Vibrational and dielectric properties of AIN: A first-principles study", CERAMICS INTERNATIONAL, Vol 42, Issue 16, Page 18828-18832. (Details and Link to paper)

  • 2016 Jerzykiewicz, L; Sroka, A; Majerz, I, " The Crystal Structure and Behavior of Fenamic Acid-Acridine Complex Under High Pressure", JOURNAL OF PHARMACEUTICAL SCIENCES, Vol 105, Issue 12, Page 3487-3495. (Details and Link to paper)

  • 2016 Jin, JX; Gao, HM; Chen, XM; Peng, YJ; Min, FF, " The flotation of aluminosilicate polymorphic minerals with anionic and cationic collectors", MINERALS ENGINEERING, Vol 99, Page 123-132. (Details and Link to paper) [Cited 2 times]

  • 2016 Taifan, W; Boily, JF; Baltrusaitis, J, " Surface chemistry of carbon dioxide revisited", SURFACE SCIENCE REPORTS, Vol 71, Issue 4, Page 595-671. (Details and Link to paper) [Cited 2 times]

  • 2016 Jiao, LN; Hu, M; Peng, YS; Luo, YT; Li, CM; Chen, ZG, " Electronic, elastic, and optical properties of monolayer BC2N", JOURNAL OF SOLID STATE CHEMISTRY, Vol 244, Page 120-128. (Details and Link to paper)

  • 2016 Sun, ZL; Shao, ZG; Wang, CL; Yang, L, " Electronic and optical properties of boron and nitrogen pair co-doped 6,6,12-graphyne nanosheet", CARBON, Vol 110, Page 313-320. (Details and Link to paper)

  • 2016 Li, YF; Xiao, B; Gao, YM; Cheng, YH, " Theoretical study of anisotropic structural, electronic, mechanical and thermodynamic properties of rare-earth (R = Y, La) oxysulfides", COMPUTATIONAL MATERIALS SCIENCE, Vol 125, Page 154-167. (Details and Link to paper)

  • 2016 Zhang, WX; Sun, GD; Zhao, L, " Tuning electronic properties of fully hydrogenated AlN nanosheets by external electric field: A van der Waals density functional study", SOLID STATE COMMUNICATIONS, Vol 248, Page 105-109. (Details and Link to paper)

  • 2016 Li, JP; Meng, SH; Qin, LY; Lu, HT, " First-principles study of electronic structure, optical and phonon properties of alpha-ZrW2O8", SOLID STATE COMMUNICATIONS, Vol 247, Page 58-63. (Details and Link to paper)

  • 2016 Luo, HZ; Xin, YP; Ma, YX; Liu, BH; Meng, FB; Liu, HY; Liu, EK; Wu, GH, " FCC Fe2NiSi prepared by mechanical alloying and stabilization effect of L2(1)B disorder on BCC Heusler structure", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 419, Page 485-489. (Details and Link to paper)

  • 2016 Madhusudan, P; Zhang, JF; Yu, JG; Cheng, B; Xu, DF; Zhang, J, " One-pot template-free synthesis of porous CdMoO4 microspheres and their enhanced photocatalytic activity", APPLIED SURFACE SCIENCE, Vol 387, Page 202-213. (Details and Link to paper) [Cited 2 times]

  • 2016 Peng, CL; Min, FF; Liu, LY; Chen, J, " periodic DFT study of adsorption of water on sodium-montmorillonite (001) basal and (010) edge surface", APPLIED SURFACE SCIENCE, Vol 387, Page 308-316. (Details and Link to paper)

  • 2016 Han, YH; Liu, WL; Zhou, J; Chen, JH, " Interactions between kaolinite Al-OH surface and sodium hexametaphosphate", APPLIED SURFACE SCIENCE, Vol 387, Page 759-765. (Details and Link to paper)

  • 2016 Ouyang, G; Zhu, KJ; Zhang, L; Cui, PF; Teng, BT; Wen, XD, " Effects of coordination number of Au catalyst on oxygen species and their catalytic roles", APPLIED SURFACE SCIENCE, Vol 387, Page 875-881. (Details and Link to paper)

  • 2016 Xia, SH; Liu, L; Kong, YK; Wang, HG; Wang, MS, " Study of Cs adsorption on (100) surface of [001]-oriented GaN nanowires: A first principle research", APPLIED SURFACE SCIENCE, Vol 387, Page 1110-1115. (Details and Link to paper) [Cited 4 times]

  • 2016 Li, C; Wang, LY; Wang, Z; Yang, YD; Ren, W; Yang, G, " Atomic Resolution Interfacial Structure of Lead-free Ferroelectric K0.5Na0.5NbO3 Thin films Deposited on SrTiO3", SCIENTIFIC REPORTS, Vol 6, Article No. 37788. (Details and Link to paper)

  • 2016 Wang, XT; Cheng, ZX; Wang, JL; Rozale, H; Wang, LY; Yu, ZY; Yang, JT; Liu, GD, " Strain-induced diverse transitions in physical nature in the newly designed inverse Heusler alloy Zr2MnAl", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 686, Page 549-555. (Details and Link to paper) [Cited 4 times]

  • 2016 Guo, TT; Tan, TT; Liu, ZT; Liu, BJ, " Oxygen vacancy modulation and enhanced switching behavior in HfOx film induced by Al doping effect", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 686, Page 669-674. (Details and Link to paper)

  • 2016 Yu, XM; Robertson, J, " Atomic Layering, Intermixing and Switching Mechanism in Ge-Sb-Te based Chalcogenide Superlattices", SCIENTIFIC REPORTS, Vol 6, Article No. 37325. (Details and Link to paper)

  • 2016 Li, JH; Lin, CF; Qin, W; Xiao, XB; Wei, L, " Synergetic Effect of Mercury Adsorption on the Catalytic Decomposition of CO over Perfect and Reduced Fe2O3[001] Surface", ACTA PHYSICO-CHIMICA SINICA, Vol 32, Issue 11, Page 2717-2723. (Details and Link to paper)

  • 2016 Xia, SH; Liu, L; Diao, Y; Kong, YK, " Atomic structures and, electronic properties of III-nitride alloy nanowires: A first-principle study", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1096, Page 45-53. (Details and Link to paper)

  • 2016 Zhao, XB; Zhuo, YG; Liu, S; Zhou, YF; Zhao, CC; Wang, CX; Yang, QX, " Investigation on WC/TiC interface relationship in wear-resistant coating by first-principles", SURFACE & COATINGS TECHNOLOGY, Vol 305, Page 200-207. (Details and Link to paper)

  • 2016 Yuan, XL; Xue, MA; Chen, W; An, TQ, " A first-principle study on the phase transition, electronic structure, and mechanical properties of three-phase ZrTi2 alloy under high pressure", EUROPEAN PHYSICAL JOURNAL B, Vol 89, Issue 11, Article No. 246. (Details and Link to paper)

  • 2016 Li, YF; Ding, YC; Xiao, B; Cheng, YH, " Anisotropic electrical and lattice transport properties of ordered quaternary phases Cr2TiAlC2 and Mo2TiAlC2: A first principles study", PHYSICS LETTERS A, Vol 380, Issue 44, Page 3748-3755. (Details and Link to paper)

  • 2016 Zhu, HF; Li, J; Chen, K; Yi, XY; Cheng, S; Yuan, YF; Gan, FX, " Regulation of the magnetic behavior by adjusting oxygen stoichiometry in ZrOx film", CHINESE OPTICS LETTERS, Vol 14, Issue 11, Article No. 113101. (Details and Link to paper)

  • 2016 Silbaugh, TL; Campbell, CT, " Energies of Formation Reactions Measured for Adsorbates on Late Transition Metal Surfaces", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 44, Page 25161-25172. (Details and Link to paper)

  • 2016 Jiang, Z; Fang, T, " DFT Study on the Synergistic Effect of Pd-Cu Bimetal on the Adsorption and Dissociation of H2O", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 44, Page 25289-25295. (Details and Link to paper)

  • 2016 Wang, XC; Zhao, ZY; Wu, QS; Li, YY; Wang, YH, " A Garnet-Based Ca2YZr2Al3O12:Eu3+ Red-Emitting Phosphor for n-UV Light Emitting Diodes and Field Emission Displays: Electronic Structure and Luminescence Properties", INORGANIC CHEMISTRY, Vol 55, Issue 21, Page 11072-11077. (Details and Link to paper)

  • 2016 Ma, SL; Bao, K; Tao, Q; Xu, CH; Feng, XK; Zhu, PW; Cui, T, " Investigating Robust Honeycomb Borophenes Sandwiching Manganese Layers in Manganese Diboride", INORGANIC CHEMISTRY, Vol 55, Issue 21, Page 11140-11146. (Details and Link to paper)

  • 2016 Li, B; Wu, TQ; Wang, CC; Jiang, Y, " Structure of BP3S monolayer on Au (111)", ACTA PHYSICA SINICA, Vol 65, Issue 21, Article No. 216301. (Details and Link to paper)

  • 2016 Pan, Y; Lin, YH, " Influence of vacancy on the mechanical and thermodynamic properties of IrAl3 compound: A first-principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 684, Page 171-176. (Details and Link to paper)

  • 2016 Lin, JH; Zhang, H; Cheng, XL; Miyamoto, Y, " Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1T-XN2 (X = S, Se, and Te)", PHYSICAL REVIEW B, Vol 94, Issue 19, Article No. 195404. (Details and Link to paper)

  • 2016 Li, MQ; Zhang, ZX; Wu, XJ; Fan, JJ, " Quantum chemistry mechanism study on preventing slag-bonding via modifying the material surface properties", ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING, Vol 11, Issue 6, Page 874-883. (Details and Link to paper)

  • 2016 Zhang, YD; Feng, J, " CH3NH3Cd0.875Pb0.125I3 perovskite as potential photovoltaic materials", AIP ADVANCES, Vol 6, Issue 11, Article No. 115208. (Details and Link to paper)

  • 2016 Banerjee, AS; Suryanarayana, P, " Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures", JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, Vol 96, Page 605-631. (Details and Link to paper)

  • 2016 Zhang, W; Cho, H; Zhang, Z; Yang, W; Kim, K; Zhang, FC, " First-principles calculation the electronic structure and the optical properties of Mn-decorated g-C3N4 for photocatalytic applications", JOURNAL OF THE KOREAN PHYSICAL SOCIETY, Vol 69, Issue 9, Page 1445-1449. (Details and Link to paper)

  • 2016 Kong, YK; Liu, L; Xia, SH; Diao, Y; Wang, HG; Wang, MS, " Optoelectronic properties of Mg doping GaN nanowires", OPTICAL AND QUANTUM ELECTRONICS, Vol 48, Issue 11, Article No. 493. (Details and Link to paper)

  • 2016 Xia, SH; Liu, L; Kong, YK; Diao, Y, " Influences of Mg doping and N vacancy on the optoelectronic properties of GaN nanowires", OPTICAL AND QUANTUM ELECTRONICS, Vol 48, Issue 11, Article No. 494. (Details and Link to paper)

  • 2016 Yan, XH; Lin, YN; Li, LL; Sun, FH, " Temperature-dependent elastic and thermodynamic properties of Fe3Ga (DO3, L1(2), and DO19) alloys from first-principles calculations", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 11, Page 2236-2244. (Details and Link to paper)

  • 2016 Pindelska, E; Madura, ID; Szeleszczuk, L; Zeszko, A; Jaskowska, J; Marek, PH; Kolodziejski, W, " Alkyl Spacer Length and Protonation Induced Changes in Crystalline Psychoactive Arylpiperazine Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 11, Page 6371-6380. (Details and Link to paper)

  • 2016 da Silva, MB; dos Santos, RCR; da Cunha, AM; Valentini, A; Pessoa, ODL; Caetano, EWS; Freire, VN, " Structural, Electronic, and Optical Properties of Bulk Boric Acid 2A and 3T Polymorphs: Experiment and Density Functional Theory Calculations", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 11, Page 6631-6640. (Details and Link to paper)

  • 2016 Bae, G; Park, N; Park, W, " Formation of Intercalation Path for Oxygen Through Imperfections in Graphene on Metal Substrate: A Density Functional Theory Study", JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, Vol 16, Issue 11, Page 11992-11996. (Details and Link to paper)

  • 2016 Tan, CL; Sun, D; Tian, XH; Huang, YW, " First-Principles Investigation of Phase Stability, Electronic Structure and Optical Properties of MgZnO Monolayer", MATERIALS, Vol 9, Issue 11, Article No. 877. (Details and Link to paper)

  • 2016 Kubo, T; Orita, H; Nozoye, H, " Surface structures of rutile TiO2(114)", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 55, Issue 11, Article No. 115505. (Details and Link to paper)

  • 2016 Zhang, Y; Zhang, CR; Wang, W; Gong, JJ; Liu, ZJ; Chen, HS, " Density functional theory study of alpha-cyanoacrylic acid adsorbed on rutile TiO2(110) surface", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1095, Page 125-133. (Details and Link to paper)

  • 2016 Yang, CK; Qi, LY; Zuo, ZC; Wang, RN; Ye, M; Lu, J; Zhou, HH, " Insights into the inner structure of high-nickel agglomerate as high-performance lithium-ion cathodes", JOURNAL OF POWER SOURCES, Vol 331, Page 487-494. (Details and Link to paper)

  • 2016 Wang, J; Gan, XW; Zhao, HB; Hu, MH; Li, KY; Qin, WQ; Qiu, GZ, " Dissolution and passivation mechanisms of chalcopyrite during bioleaching: DFT calculation, XPS and electrochemistry analysis", MINERALS ENGINEERING, Vol 98, Page 264-278. (Details and Link to paper)

  • 2016 Pei, YL; Liu, WG; Shi, JT; Chen, ZM; Wang, G, " Fabrication and Characterization of p-Type SnO Thin Film with High c-Axis Preferred Orientation", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 11, Page 5967-5973. (Details and Link to paper)

  • 2016 Oliveira, TM; Lima, AF; Brik, MG; Souza, SO; Lalic, MV, " Electronic structure and optical properties of magnesium tetraborate: An ab initio study", COMPUTATIONAL MATERIALS SCIENCE, Vol 124, Page 1-7. (Details and Link to paper)

  • 2016 Zhang, HJ; Ren, JD; Wu, LL; Zhang, JW, " Predicted semiconductor to metal transition from LiBSi2 to RbBSi2 by first-principles calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 124, Page 267-272. (Details and Link to paper)

  • 2016 Yang, RK; Zhu, CS; Wei, Q; Du, Z, " Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 98, Page 10-19. (Details and Link to paper) [Cited 5 times]

  • 2016 Hu, ZW; Li, Y; Zhang, CY; Ao, BY, " Structural, electronic, optical and bonding properties of strontianite, SrCO3: First-principles calculations", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 98, Page 65-70. (Details and Link to paper)

  • 2016 Nakano, T; Ito, R; Kogoshi, S; Katayama, N, " Optimal levels of oxygen deficiency in the visible light photocatalyst TiO2-x and long-term stability of catalytic performance", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 98, Page 136-142. (Details and Link to paper)

  • 2016 Yang, WC; Pang, MJ; Tan, Y; Zhan, YZ, " A comparative first-principles study on electronic structures and mechanical properties of ternary intermetallic compounds Al8Cr4Y and Al8Cu4Y: Pressure and tension effects", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 98, Page 298-308. (Details and Link to paper)

  • 2016 Zhou, YC; Wang, XF; Xiang, HM; Feng, ZH; Wang, GG, " Theoretical prediction, preparation, and mechanical properties of YbB6, a candidate interphase material for future UHTCf/UHTC composites", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 36, Issue 15, Page 3571-3579. (Details and Link to paper)

  • 2016 Liu, YQ; Chen, ZH; Zhang, ZZ; Wang, Y; Dong, XY; Yang, ZH, " Synthesis, structure and properties of nonlinear optical crystal Li (H2O)(4)B(OH)(4)center dot 2H(2)O", MATERIALS RESEARCH BULLETIN, Vol 83, Page 423-427. (Details and Link to paper)

  • 2016 Lu, S; Li, C; Zhao, YF; Gong, YY; Niu, LY; Liu, XJ, " Tunable redox potential of nonmetal doped monolayer MoS2: First principle calculations", APPLIED SURFACE SCIENCE, Vol 384, Page 360-367. (Details and Link to paper) [Cited 3 times]

  • 2016 Wei, ZJ; Zhao, HY; Wang, J; Liu, Y, " Wide band gap carbon allotropes: Inspired by zeolite-nets", JOURNAL OF APPLIED PHYSICS, Vol 120, Issue 16, Article No. 165101. (Details and Link to paper)

  • 2016 Bowler, DR, " Density functional theory: a tale of success in three codes", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 28, Issue 42, Article No. 421001. (Details and Link to paper)

  • 2016 Aghili, Z; Taheri, S; Zeinabad, HA; Pishkar, L; Saboury, AA; Rahimi, A; Falahati, M, " Investigating the Interaction of Fe Nanoparticles with Lysozyme by Biophysical and Molecular Docking Studies", PLoS One, Vol 11, Issue 10,. (Details and Link to paper)

  • 2016 Roiland, C; Trippe-Allard, G; Jemli, K; Alonso, B; Ameline, JC; Gautier, R; Bataille, T; Le Polles, L; Deleporte, E; Even, J; Katan, C, " Multinuclear NMR as a tool for studying local order and dynamics in CH3NH3PbX3 (X = Cl, Br, I) hybrid perovskites", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 39, Page 27133-27142. (Details and Link to paper) [Cited 5 times]

  • 2016 Zhang, L; Liu, XG; Rao, WF; Li, JF, " Multilayer Dye Aggregation at Dye/TiO2 Interface via pi center dot center dot center dot pi Stacking and Hydrogen Bond and Its Impact on Solar Cell Performance: A DFT Analysis", SCIENTIFIC REPORTS, Vol 6, Article No. 35893. (Details and Link to paper)

  • 2016 Shi, HF; Lan, BY; Zhang, CL; Ye, EJ; Nie, YG; Bian, BA, " Effects of nonmetal doping on electronic structures of NaNbO3 based on hybrid density functional calculation", MODERN PHYSICS LETTERS B, Vol 30, Issue 28, Article No. 1650350. (Details and Link to paper)

  • 2016 Zhang, L; Liu, XG; Su, J; Li, JF, " First-Principles Study of Molecular Adsorption on Lead Iodide Perovskite Surface: A Case Study of Halogen Bond Passivation for Solar Cell Application", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 41, Page 23536-23541. (Details and Link to paper)

  • 2016 Xia, SH; Liu, L; Kong, YK; Diao, Y, " A DFT study on NEA GaN photocathode with an ultrathin n-type Si-doped GaN cap layer", CHEMICAL PHYSICS LETTERS, Vol 663, Page 90-96. (Details and Link to paper)

  • 2016 Pan, Y; Zhang, J; Jin, C; Chen, XY, " Influence of vacancy on structural and elastic properties of NbSi2 from first-principles calculations", MATERIALS & DESIGN, Vol 108, Page 13-18. (Details and Link to paper) [Cited 4 times]

  • 2016 Nnamchi, PS, " First principles studies on structural, elastic and electronic properties of new Ti-Mo-Nb-Zr alloys for biomedical applications", MATERIALS & DESIGN, Vol 108, Page 60-67. (Details and Link to paper)

  • 2016 Wu, JY; Liu, S; Zhan, YZ; Yu, MH, " Ternary addition and site substitution effect on B2 RuHf-based intermetallics: A first-principles study", MATERIALS & DESIGN, Vol 108, Page 230-239. (Details and Link to paper) [Cited 2 times]

  • 2016 Xu, Z; Li, YP; Liu, ZT, " Controlling electronic and optical properties of layered SiC and GeC sheets by strain engineering", MATERIALS & DESIGN, Vol 108, Page 333-342. (Details and Link to paper) [Cited 2 times]

  • 2016 Yin, LJ; Ji, WW; Liu, SY; He, WD; Zhao, L; Xu, X; Fabre, A; Dierre, B; Lee, MH; van Ommen, JR; Hintzen, HT, " Intriguing luminescence properties of (Ba, Sr)(3)Si6O9N4: Eu2+ phosphors via modifying synthesis method and cation substitution", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 682, Page 481-488. (Details and Link to paper) [Cited 6 times]

  • 2016 Brauniger, T; Groh, B; Moudrakovski, IL; Indris, S, " Local Electronic Structure in gamma-LiAlO2 Studied by Single-Crystal Al-27 NMR and DFT Calculations", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 120, Issue 40, Page 7839-7846. (Details and Link to paper)

  • 2016 Dawson, JA; Robertson, J, " Improved Calculation of Li and Na Intercalation Properties in Anatase, Rutile, and TiO2(B)", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 40, Page 22910-22917. (Details and Link to paper)

  • 2016 Cuervo-Reyes, E; Mensing, C; Slabon, A, " LiSr2-xEuxGe3: Light on the Europium Site Preferences", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 40, Page 23121-23128. (Details and Link to paper)

  • 2016 Hu, YH; Mao, CX; Zhang, SL; Cai, B, " Pressure-dependent structural, electronic and optical properties of ZnO with native defect: A first-principles study", MODERN PHYSICS LETTERS B, Vol 30, Issue 27, Article No. 1650275. (Details and Link to paper)

  • 2016 Wang, XC; Zhao, ZY; Wu, QS; Wang, C; Wang, Q; Li, YY; Wang, YH, " Structure, photoluminescence and abnormal thermal quenching behavior of Eu2+-doped Na3Sc2(PO4)(3): a novel blue-emitting phosphor for n-UV LEDs", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 37, Page 8795-8801. (Details and Link to paper)

  • 2016 Zhang, WX; Wang, YB; Zhao, P; He, C, " Tuning the electronic and magnetic properties of graphene-like SiGe hybrid nanosheets by surface functionalization", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 37, Page 26205-26212. (Details and Link to paper)

  • 2016 Lakhdar, MH; Ben Smida, Y; Amlouk, M, " Synthesis, optical characterization and DFT calculations of electronic structure of Sb2O3 films obtained by thermal oxidation of Sb2S3", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 681, Page 197-204. (Details and Link to paper)

  • 2016 Wan, B; Xiao, FR; Zhang, YK; Zhao, Y; Wu, LL; Zhang, JW; Gou, HY, " Theoretical study of structural characteristics, mechanical properties and electronic structure of metal (TM = V, Nb and Ta) silicides", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 681, Page 412-420. (Details and Link to paper)

  • 2016 Shang, X; Shen, J; Tian, FY, " A first-principles study of the tetragonal and hexagonal R2Al (R = Cr, Zr, Nb, Hf, Ta) phases", MATERIALS RESEARCH EXPRESS, Vol 3, Issue 10, Article No. 106503. (Details and Link to paper)

  • 2016 Chihi, T; Fatmi, M, " Structural, elastic, electronic and optical properties of black phosphorus, TiP and VP; ab initio study", CHINESE JOURNAL OF PHYSICS, Vol 54, Issue 5, Page 734-743. (Details and Link to paper)

  • 2016 Liu, QJ; Liu, ZT, " Pressure Dependence of Structural, Elastic and Electronic Properties of alpha-Al2O3: First-principles Calculations", Sains Malaysiana, Vol 45, Issue 10, Page 1551-1556. (Details)

  • 2016 Zhang, X; Zhao, XD; Wu, DH; Jing, Y; Zhou, Z, " MnPSe3 Monolayer: A Promising 2D Visible-Light Photohydrolytic Catalyst with High Carrier Mobility", ADVANCED SCIENCE, Vol 3, Issue 10, Article No. 1600062. (Details and Link to paper) [Cited 5 times]

  • 2016 Wu, D; Fu, WT; Li, Y; Wang, CX; Tang, JL, " Phase Stability, Elastic, Thermo-physical and Electronic Properties of Hexa-(Mo,Cr,W)(2)C from First-principles Calculations", JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, Vol 23, Issue 10, Page 1096-1103. (Details)

  • 2016 Du, JT; Dong, SJ; Wang, XT; Zhao, H; Wang, LY; Feng, LF, " First-principles study on the half-metallic properties of the d(0) quaternary Heusler compounds: KCaCBr and KCaCI", AIP ADVANCES, Vol 6, Issue 10, Article No. 105308. (Details and Link to paper)

  • 2016 Hu, WW; Ji, WW; Khan, SA; Hao, LY; Xu, X; Yin, LJ; Agathopoulos, S, " Preparation of Sr1-xCaxLiAl3N4:Eu2+ Solid Solutions and Their Photoluminescence Properties", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 10, Page 3273-3279. (Details and Link to paper)

  • 2016 Liu, SY; Zhang, E; Liu, SY; Li, DJ; Li, YP; Liu, YD; Shen, YG; Wang, SW, " Composition- and Pressure-Induced Relaxor Ferroelectrics: First-Principles Calculations and Landau-Devonshire Theory", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 10, Page 3336-3342. (Details and Link to paper)

  • 2016 Bai, YL; Duff, A; Jayaseelan, DD; Wang, RG; He, XD; Lee, WE, " DFT Predictions of Crystal Structure, Electronic Structure, Compressibility, and Elastic Properties of Hf-Al-C Carbides", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 10, Page 3449-3457. (Details and Link to paper)

  • 2016 Zhu, L; Ma, XG; Liu, N; Xu, GW; Huang, CY, " Band Structure Modulation and Carrier Transport Process of g-C3N4 Doped with Alkali Metals", ACTA PHYSICO-CHIMICA SINICA, Vol 32, Issue 10, Page 2488-2494. (Details and Link to paper)

  • 2016 Vaitheeswaran, G; Yedukondalu, N; Abraham, BM, " Structural, vibrational and bonding properties of hydro-nitrogen solids under high pressure: An ab-initio study", JOURNAL OF CHEMICAL SCIENCES, Vol 128, Issue 10, Page 1631-1639. (Details and Link to paper)

  • 2016 Kong, YY; Duan, YH; Ma, LS; Li, RY, " Phase stability, elastic anisotropy and electronic structure of cubic MAl2 (M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations", MATERIALS RESEARCH EXPRESS, Vol 3, Issue 10, Article No. 106505. (Details and Link to paper)

  • 2016 Wang, M; You, JL; Sobol, AA; Wang, J; Wu, J; Lv, XM, " Temperature-dependent Raman spectroscopic studies of microstructure present in dipotassium molybdate crystals and their melts", JOURNAL OF RAMAN SPECTROSCOPY, Vol 47, Issue 10, Page 1259-1265. (Details and Link to paper) [Cited 2 times]

  • 2016 Yan, HY; Guo, YR; Song, QG; Chen, YF; Shi, YH, " Electronic Structure and Magnetic Interactions in Ti-Doped and Ti-V-O-Co-Doped beta-Ga2O3 from First-Principles Calculations", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 10, Page 2607-2613. (Details and Link to paper)

  • 2016 Gueddouh, A; Bentria, B; Lefkaier, I; Bourourou, Y, " Effect of spin polarization on the structural properties and bond hardness of Fe (x) B (x=1, 2, 3) compounds first-principles study", BULLETIN OF MATERIALS SCIENCE, Vol 39, Issue 6, Page 1427-1434. (Details and Link to paper)

  • 2016 Jastrzebska, I; Pawlak, T; Arcos-Ramos, R; Florez-Lopez, E; Farfan, N; Czajkowska-Szczykowska, D; Maj, J; Santillan, R; Morzycki, JW; Potrzebowski, MJ, " Synthesis, Structure, and Local Molecular Dynamics for Crystalline Rotors Based on Hecogenin/Botogenin Steroidal Frameworks", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 10, Page 5698-5709. (Details and Link to paper)

  • 2016 Luczynska, K; Druzbicki, K; Lyczko, K; Dobrowolski, JC, " Structure-Spectra Correlations in Anilate Complexes with Picolines", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 10, Page 6069-6083. (Details and Link to paper)

  • 2016 Fan, YM; Zhuo, YQ; Zhu, ZW; Li, LL; Chen, Q; Lou, Y, " Density functional theory study on Hg removal mechanisms of Cu-impregnated activated carbon prepared by simplified method", KOREAN JOURNAL OF CHEMICAL ENGINEERING, Vol 33, Issue 10, Page 2869-2877. (Details and Link to paper)

  • 2016 Lv, ZL; Cui, HL; Wang, H; Li, XH; Ji, GF, " Study of the vibrational, dielectric and infrared properties of CdSiP2 via first principles", SOLID STATE COMMUNICATIONS, Vol 246, Page 88-93. (Details and Link to paper)

  • 2016 Harun, K; Mansor, N; Yaakob, MK; Taib, MFM; Ahmad, ZA; Mohamad, AA, " On the verification of sol-gel-derived ZnO nanoparticle properties using first-principles calculation", JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY, Vol 80, Issue 1, Page 56-67. (Details and Link to paper)

  • 2016 Ali, MA; Nasir, MT; Khatun, MR; Islam, AKMA; Naqib, SH, " An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc2AlC MAX compound", CHINESE PHYSICS B, Vol 25, Issue 10, Article No. 103102. (Details and Link to paper) [Cited 2 times]

  • 2016 Maity, S; Das, NS; Santra, S; Sen, D; Chattopadhyay, KK, " CdS nanoparticle coated carbon nanotube through magnetron sputtering and its improved field emission performance", CURRENT APPLIED PHYSICS, Vol 16, Issue 10, Page 1293-1302. (Details and Link to paper)

  • 2016 Hu, YH; Zeng, HB; Du, JF; Hu, ZY; Zhang, SL, " The structural, electrical and optical properties of Mg-doped ZnO with different interstitial Mg concentration", MATERIALS CHEMISTRY AND PHYSICS, Vol 182, Page 15-21. (Details and Link to paper)

  • 2016 Yun, JN; Zhang, YN; Xu, MZ; Wang, KY; Zhang, ZY, " Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles", MATERIALS CHEMISTRY AND PHYSICS, Vol 182, Page 439-444. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhang, XC; Zhao, XC; Zheng, B; Liu, Y; Cheng, JW; Li, H, " First-Principles Study of Thermodynamical and Elastic Properties of eta '-(Cu,Co)(6)Sn-5 Ternary Alloys", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 10, Page 4919-4927. (Details and Link to paper)

  • 2016 Biskri, ZE; Rached, H; Bouchear, M; Rached, D; Aida, MS, " A Comparative Study of Structural Stability and Mechanical and Optical Properties of Fluorapatite (Ca-5(PO4)(3)F) and Lithium Disilicate (Li2Si2O5) Components Forming Dental Glass-Ceramics: First Principles Study", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 10, Page 5082-5095. (Details and Link to paper)

  • 2016 Jong, JY; Zhu, JC; Pak, SI; Sim, GH, " Theoretical Investigation of Mechanical, Electronic, and Thermal Properties of Fe2TiSi and Fe2TiSn Under Pressure", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 10, Page 5104-5111. (Details and Link to paper)

  • 2016 Li, H; Pei, J; Shi, LP, " Electronic Structure and Spin Configuration Trends of Single Transition Metal Impurity in Phase Change Material", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 10, Page 5158-5169. (Details and Link to paper)

  • 2016 Qin, LY; Li, JP; Meng, SH; Lu, HT; Tohyama, T, " A small shoulder of optical absorption in polycrystalline HfO2 by LDA + U approach", SOLID STATE COMMUNICATIONS, Vol 244, Page 28-32. (Details and Link to paper)

  • 2016 Wang, LY; Wang, XT; Guo, RK; Lin, TT; Liu, GD, " Electronic and magnetic properties of Cr-Mn-Ni-Al compound with LiMgPdSb-type structure", SOLID STATE COMMUNICATIONS, Vol 244, Page 38-42. (Details and Link to paper)

  • 2016 Yang, SM; Kong, Y; Du, Y; Shen, LM; Shen, YG, " First-principles prediction of structural, mechanical and magnetic properties in Ni2MnAl", COMPUTATIONAL MATERIALS SCIENCE, Vol 123, Page 52-58. (Details and Link to paper)

  • 2016 Zhu, YD; Yan, MF; Zhang, YX; Zhang, CS, " First-principles investigation of structural, mechanical and electronic properties for Cu-Ti intermetallics", COMPUTATIONAL MATERIALS SCIENCE, Vol 123, Page 70-78. (Details and Link to paper) [Cited 2 times]

  • 2016 Yun, JN; Zhang, YN; Wang, KY; Zhang, ZY, " Electronic structure and optical properties of graphyne-like BN nanotubes", COMPUTATIONAL MATERIALS SCIENCE, Vol 123, Page 79-84. (Details and Link to paper)

  • 2016 Du, LF; Du, HL, " Ab-initio study of structural, electronic and thermodynamic properties of Ba2YTaO6", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 24, Article No. 1650164. (Details and Link to paper)

  • 2016 Xia, SH; Liu, L; Wang, HG; Wang, MS; Kong, YK, " Theoretical study for heterojunction surface of NEA GaN photocathode dispensed with Cs activation", MODERN PHYSICS LETTERS B, Vol 30, Issue 26, Article No. 1650339. (Details and Link to paper)

  • 2016 Jiang, JZ; Zou, J; Wee, ATS; Zhang, WJ, " Use of Single-Layer g-C3N4/Ag Hybrids for Surface-Enhanced Raman Scattering (SERS)", SCIENTIFIC REPORTS, Vol 6, Article No. 34599. (Details and Link to paper)

  • 2016 Li, XC; Shi, JH; Chen, H; Wan, RD; Leng, CY; Lei, Y, " Electronic and optical properties study on Fe-B co-doped anatase TiO2", CHEMICAL PHYSICS, Vol 477, Page 52-60. (Details and Link to paper)

  • 2016 Pan, Y; Lin, YH; Tong, CC, " New Insight into the Effect of Alloying Elements on Elastic Behavior, Hardness, and Thermodynamic Properties of Ru2B3", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 38, Page 21762-21769. (Details and Link to paper) [Cited 2 times]

  • 2016 Kupka, T; Stachow, M; Stobinski, L; Kaminsky, J, " Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 36, Page 25058-25069. (Details and Link to paper) [Cited 3 times]

  • 2016 Zhang, JH; Duan, YH; Ma, LS; Li, RY, " Structural properties, electronic structure and bonding of Bam(PO4)(6)X-2 (X = F, Cl and Br)", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 680, Page 121-128. (Details and Link to paper)

  • 2016 Chong, XY; Jiang, YH; Zhou, R; Feng, J, " The effects of ordered carbon vacancies on stability and thermo-mechanical properties of V8C7 compared with VC", SCIENTIFIC REPORTS, Vol 6, Article No. 34007. (Details and Link to paper)

  • 2016 Fujii, S; Ziatdinov, M; Higashibayashi, S; Sakurai, H; Kiguchi, M, " Bowl Inversion and Electronic Switching of Buckybowls on Gold", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 37, Page 12142-12149. (Details and Link to paper)

  • 2016 Kong, YK; Liu, L; Xia, SH; Wang, HG; Wang, MS, " Research on optoelectronic properties of GaN nanowires with N vacancy", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1092, Page 19-24. (Details and Link to paper) [Cited 2 times]

  • 2016 He, RA; Zhang, JF; Yu, JG; Cao, SW, " Room-temperature synthesis of BiOI with tailorable (001) facets and enhanced photocatalytic activity", JOURNAL OF COLLOID AND INTERFACE SCIENCE, Vol 478, Page 201-208. (Details and Link to paper) [Cited 8 times]

  • 2016 Bouzidi, C; Horchani-Naifer, K; Khadraoui, Z; Elhouichet, H; Ferid, M, " Synthesis, characterization and DFT calculations of electronic and optical properties of CaMoO4", PHYSICA B-CONDENSED MATTER, Vol 497, Page 34-38. (Details and Link to paper)

  • 2016 Liu, C; Hou, PP; Chai, WX; Tian, JW; Zheng, XR; Shen, YY; Zhi, MJ; Zhou, CM; Liu, Y, " Hydrazine-hydrothermal syntheses, characterizations and photoelectrochemical properties of two quaternary chalcogenidoantimonates(III) BaCuSbQ(3) (Q = S, Se)", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 679, Page 420-425. (Details and Link to paper)

  • 2016 Kong, YK; Liu, L; Xia, SH; Wang, HG; Wang, MS, " First-principle study on electronic structure and optical properties of GaN nanowires with different cross-sections", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 22, Article No. 1650136. (Details and Link to paper)

  • 2016 Dai, FZ; Zhou, YC, " A Modified Theoretical Model of Intrinsic Hardness of Crystalline Solids", SCIENTIFIC REPORTS, Vol 6, Article No. 33085. (Details and Link to paper)

  • 2016 Song, T; Ma, Q; Sun, XW; Liu, ZJ; Fu, ZJ; Wei, XP; Wang, T; Tian, JH, " Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations", PHYSICS LETTERS A, Vol 380, Issue 38, Page 3144-3148. (Details and Link to paper)

  • 2016 Zhang, JF; Wageh, S; Al-Ghamdi, A; Yu, JG, " New understanding on the different photocatalytic activity of wurtzite and zinc-blende CdS", APPLIED CATALYSIS B-ENVIRONMENTAL, Vol 192, Page 101-107. (Details and Link to paper) [Cited 8 times]

  • 2016 Luan, BF; Wang, JM; Qiu, RS; Tao, BR; He, WJ; Zhang, XY; Liu, RP; Liu, Q, " The distribution trends and site preferences of alloying elements in precipitates within a Zr alloy: A combined first-principles and experimental study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 678, Page 456-462. (Details and Link to paper)

  • 2016 Li, RY; Duan, YH, " Electronic structures and thermodynamic properties of HfAl3 in L1(2), D0(22) and D0(23) structures", TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, Vol 26, Issue 9, Page 2404-2412. (Details and Link to paper)

  • 2016 Xia, SH; Liu, L; Kong, YK; Wang, MS, " Uniaxial strain effects on the optoelectronic properties of GaN nanowires", SUPERLATTICES AND MICROSTRUCTURES, Vol 97, Page 327-334. (Details and Link to paper) [Cited 6 times]

  • 2016 Lv, XS; Li, QG; Liu, B; Zhang, YY; Wei, L; Yang, YG; Wang, XP; Xu, JH; Ma, L; Wang, JY, " Growth and characterization of Ba3InB9O18 single crystals", CHEMICAL PHYSICS LETTERS, Vol 660, Page 136-142. (Details and Link to paper)

  • 2016 Lu, YL; Dong, SJ; Zhou, BZ; Zhao, H; Wu, P, " First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)(1)/(SiC)(1) and (KC)(1)/(SiC)(1) in wurtzite structure", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 9, Page 1734-1742. (Details and Link to paper) [Cited 2 times]

  • 2016 Lv, ZL; Cui, HL; Wang, H; Li, XH; Ji, GF, " Electronic and elastic properties of BaLiF3 with pressure effects: First-principles study", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 9, Page 1788-1794. (Details and Link to paper)

  • 2016 Guo, Y; Pan, F; Ye, M; Wang, YY; Pan, YY; Zhang, XY; Li, JZ; Zhang, H; Lu, J, " Interfacial properties of stanene-metal contacts", 2D MATERIALS, Vol 3, Issue 3, Article No. 35020. (Details and Link to paper)

  • 2016 Li, MQ; Zhang, ZX; Wu, XJ; Fan, JJ, " Experiment and Mechanism Study on the Effect of Kaolin on Melting Characteristics of Zhundong Coal Ash", ENERGY & FUELS, Vol 30, Issue 9, Page 7763-7769. (Details and Link to paper)

  • 2016 Sun, L; Gao, YM; Li, YF; Yoshida, K; Yano, T; Yi, DW, " Structural, bonding, anisotropic mechanical and thermal properties of Al4SiC4 and Al4Si2C5 by first-principles investigations", JOURNAL OF ASIAN CERAMIC SOCIETIES, Vol 4, Issue 3, Page 289-298. (Details and Link to paper) [Cited 2 times]

  • 2016 Jaf, ZN; Jiang, ZT; Miran, HA; Altarawneh, M, " Thermo-elastic and optical properties of molybdenum nitride", CANADIAN JOURNAL OF PHYSICS, Vol 94, Issue 9, Page 902-912. (Details and Link to paper)

  • 2016 Zhou, DW; Xu, SH; Peng, L; Liu, JS, " Laser lap welding quality of steel/aluminum dissimilar metal joint and its electronic simulations", INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, Vol 86, Issue 5-8, Page 2231-2242. (Details and Link to paper)

  • 2016 Das, BB; Ruppa, GR, " Sol-gel synthesis, crystal structure, and characterization of YxBi2+xCd4-3xO7 (0.05 <= x <= 0.35) nano-oxides", JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY, Vol 79, Issue 3, Page 596-605. (Details and Link to paper)

  • 2016 Men, H, " An ab initio study on atomic and electronic structures of two-dimensional Al3Ti at Al/TiB2 interface", MATERIALS RESEARCH EXPRESS, Vol 3, Issue 9, Article No. 96502. (Details and Link to paper)

  • 2016 El-Shazly, TS; Hassan, WMI; Rehim, SSA; Allam, NK, " DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb2O5:F)", APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, Vol 122, Issue 9, Article No. 859. (Details and Link to paper)

  • 2016 Furukawa, S; Suzuki, R; Komatsu, T, " Selective Activation of Alcohols in the Presence of Reactive Amines over Intermetallic PdZn: Efficient Catalysis for Alcohol-Based N-Alkylation of Various Amines", ACS CATALYSIS, Vol 6, Issue 9, Page 5946-5953. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, WP; Liu, FS; Liu, QJ; Wang, YG; Jiao, Z; Li, Y; Liu, ZT, " The structural response to pressure of energetic crystal 1,3-Diamino-2,4,6-trinitrobenzene: Density functional theory calculations and Hirshfeld surfaces analysis", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1091, Page 57-63. (Details and Link to paper)

  • 2016 Li, X; Zhao, JB; Sun, SG; Huang, L; Qiu, ZP; Dong, P; Zhang, YJ, " The application of plasma treatment for Ti3+ modified TiO2 nanowires film electrode with enhanced lithium-storage properties", ELECTROCHIMICA ACTA, Vol 211, Page 395-403. (Details and Link to paper)

  • 2016 Wang, X; Zhang, LG; Guo, ZY; Jiang, Y; Tao, XM; Liu, LB, " Study of low-modulus biomedical beta Ti-Nb-Zr alloys based on single-crystal elastic constants modeling", JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, Vol 62, Page 310-318. (Details and Link to paper)

  • 2016 Guo, SS; Wei, XM; Zhang, JM; Zhu, GQ; Guo, WJ, " Optical and electronic properties of SO2 molecule adsorbed on Si-doped (8,0) boron nitride nanotube", PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol 83, Page 365-371. (Details and Link to paper)

  • 2016 Xiao, JS; Jiang, B; Huang, K; Jiao, SQ; Zhu, HM, " Structural and Thermodynamic Properties of TiC (x) N (y) O (z) Solid Solution: Experimental Study and First-Principles Approaches", MATERIALS SCIENCE Issue 9, Page 4721-4731. (Details and Link to paper)

  • 2016 Kazmierski, S; Pawlak, T; Jeziorna, A; Potrzebowski, MJ, " Modern solid state NMR techniques and concepts in structural studies of synthetic polymers", POLYMERS FOR ADVANCED TECHNOLOGIES, Vol 27, Issue 9, Page 1143-1155. (Details and Link to paper)

  • 2016 Yan, DM; Hou, PP; Liu, C; Chai, WX; Zheng, XR; Zhang, LD; Zhi, MJ; Zhou, CM; Liu, Y, " Effect of alkali cations on two-dimensional networks of two new quaternary thioarsenates (III) prepared by a facile surfactant-thermal method", JOURNAL OF SOLID STATE CHEMISTRY, Vol 241, Page 47-53. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, WP; Liu, FS; Liu, QJ; Zhang, LJ; Wang, YG; Liu, ZT, " High-pressure behavior of solid nitrobenzene: Combined Raman spectroscopy and DFT-D calculations study", SOLID STATE COMMUNICATIONS, Vol 242, Page 63-67. (Details and Link to paper)

  • 2016 Romet, I; Aleksanyan, E; Brik, MG; Corradi, G; Kotlov, A; Nagirnyi, V; Polgar, K, " Recombination luminescence of Cu and/or Ag doped lithium tetraborate single crystals", JOURNAL OF LUMINESCENCE, Vol 177, Page 9-16. (Details and Link to paper)

  • 2016 Tian, ZL; Zheng, LY; Li, ZJ; Li, JL; Wang, JY, " Exploration of the low thermal conductivities of gamma-Y2Si2O7, beta-Y2Si2O7, beta-Yb2Si2O7, and beta-Lu2Si2O7 as novel environmental barrier coating candidates", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 36, Issue 11, Page 2813-2823. (Details and Link to paper) [Cited 2 times]

  • 2016 Han, YP; Fu, Q; Hou, QR; Wu, WZ, " Ultrafast dynamics of MnSi1.7 film studied by pump-probe technique", MODERN PHYSICS LETTERS B, Vol 30, Issue 23, Article No. 1650282. (Details and Link to paper)

  • 2016 Qin, YX; Cui, MY; Ye, ZH, " Adsorption of ethanol on V2O5 (010) surface for gas-sensing applications: Ab initio investigation", APPLIED SURFACE SCIENCE, Vol 379, Page 497-504. (Details and Link to paper)

  • 2016 Lu, YL; Dong, SJ; Zhou, W; Zhao, H; Wu, P, " Nonmagnetic 2p-block elements (B, C, N, and O)-doped AgCl for potential halide spintronic applications: A first-principles perspective", PHYSICS LETTERS A, Vol 380, Issue 37, Page 2968-2973. (Details and Link to paper)

  • 2016 Wang, WH; Zhang, Y; Xu, GZ; Peng, LC; Ding, B; Wang, Y; Hou, ZP; Zhang, XM; Li, XY; Liu, EK; Wang, SG; Cai, JW; Wang, FW; Li, JQ; Hu, FX; Wu, GH; Shen, BG; Zhang, XX, " A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100-340 K", ADVANCED MATERIALS, Vol 28, Issue 32, Page 6887-+. (Details and Link to paper) [Cited 7 times]

  • 2016 Liang, F; Lu, LL; Tian, L; Li, FL; Zhang, HJ; Zhang, SW, " Catalytic Effects of Cr on Nitridation of Silicon and Formation of One-dimensional Silicon Nitride Nanostructure", SCIENTIFIC REPORTS, Vol 6, Article No. 31559. (Details and Link to paper)

  • 2016 Kuhn, A; Schoop, LM; Eger, R; Moudrakovski, I; Schwarzmuller, S; Duppel, V; Kremer, RK; Oeckler, O; Lotsch, BV, " Copper Selenidophosphates Cu4P2Se6, Cu4P3Se4, Cu4P4Se3, and CuP2Se, Featuring Zero-, One-, and Two-Dimensional Anions", INORGANIC CHEMISTRY, Vol 55, Issue 16, Page 8031-8040. (Details and Link to paper)

  • 2016 Hafez, AM; Zedan, AF; AlQaradawi, SY; Salem, NM; Allam, NK, " Computational study on oxynitride perovskites for CO2 photoreduction", ENERGY CONVERSION AND MANAGEMENT, Vol 122, Page 207-214. (Details and Link to paper)

  • 2016 Wang, XT; Cheng, ZX; Wang, JL; Rozale, H; Yang, JT; Yu, ZY; Liu, GD, " Origin of d(0) half-metallic characteristic in DO3-type XO3 (X=Li, Na, K and Rb) compounds", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 412, Page 95-101. (Details and Link to paper) [Cited 3 times]

  • 2016 Hu, T; Hu, MM; Li, ZJ; Zhang, H; Zhang, C; Wang, JY; Wang, XH, " Interlayer coupling in two-dimensional titanium carbide MXenes", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 30, Page 20256-20260. (Details and Link to paper) [Cited 2 times]

  • 2016 Ying, C; Bai, XW; Du, YG; Zhao, EJ; Lin, L; Hou, QY, " Structural optimization and physical properties of TcB3 and MoB3 at high-pressure: First-principles", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 20, Article No. 1650131. (Details and Link to paper)

  • 2016 Bourahla, S; Moustefai, SK; Ghebouli, MA, " Electronic and optical properties of NH4NO3 and NaNO3: an ab initio study", INDIAN JOURNAL OF PHYSICS, Vol 90, Issue 8, Page 861-867. (Details and Link to paper)

  • 2016 Guan, L; Tan, FX; Jia, GQ; Shen, GM; Liu, BT; Li, X, " Contribution of Surface Defects to the Interface Conductivity of SrTiO3/LaAlO3", CHINESE PHYSICS LETTERS, Vol 33, Issue 8, Article No. 87301. (Details and Link to paper)

  • 2016 Zhou, YC; Xiang, HM, " Al5BO9: A Wide Band Gap, Damage-Tolerant, and Thermal Insulating Lightweight Material for High-Temperature Applications", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 8, Page 2742-2751. (Details and Link to paper)

  • 2016 Song, Y; Larsson, K, " A theoretical study of dye molecules adsorbed onto diamond (111) surfaces", PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, Vol 213, Issue 8, Page 2105-2111. (Details and Link to paper)

  • 2016 Li, HP; Liu, S; Huang, SL; Zhang, Q; Li, CS; Liu, XJ; Meng, J; Tian, Y, " Metallic impurities induced electronic transport in WSe2: First-principle calculations", CHEMICAL PHYSICS LETTERS, Vol 658, Page 83-87. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, YY; Zhang, DJ; Liu, P; Liu, CB, " Reexamination of CO formation during formic acid decomposition on the Pt(111) surface in the gas phase", CHEMICAL PHYSICS LETTERS, Vol 658, Page 207-209. (Details and Link to paper)

  • 2016 Boffi, NM; Jain, M; Natan, A, " Efficient Computation of the Hartree-Fock Exchange in Real-Space with Projection Operators", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol 12, Issue 8, Page 3614-3622. (Details and Link to paper) [Cited 2 times]

  • 2016 Broo, A; Lill, SON, " Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods", AND MATERIALS, Vol 72, Page 460-476. (Details and Link to paper)

  • 2016 Mohamed, S; Karothu, DP; Naumov, P, " Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts", AND MATERIALS, Vol 72, Page 551-561. (Details and Link to paper) [Cited 2 times]

  • 2016 Shyichuk, A; Meinrath, G; Lis, S, " Pairs of Ln(III) dopant ions in crystalline solid luminophores: an ab initio computational study", JOURNAL OF RARE EARTHS, Vol 34, Issue 8, Page 820-827. (Details and Link to paper)

  • 2016 Chi, Y; Guo, SP; Kong, HJ; Xue, HG, " Crystal and electronic structures, and optical and magnetic properties of novel rare-earth sulfide borates RE3S3BO3 (RE = Sm, Gd)", NEW JOURNAL OF CHEMISTRY, Vol 40, Issue 8, Page 6720-6727. (Details and Link to paper)

  • 2016 Zhang, HY; Zeng, ZY; Zhao, YQ; Lu, Q; Cheng, Y, " First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate", ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, Vol 71, Issue 8, Page 759-768. (Details and Link to paper)

  • 2016 Wu, HC; Chen, HH; Zhu, YR, " Effects of Al-Impurity Type on Formation Energy, Crystal Structure, Electronic Structure, and Optical Properties of ZnO by Using Density Functional Theory and the Hubbard-U Method", Materials, Vol 9, Issue 8, Article No. 647. (Details and Link to paper)

  • 2016 Pan, RJ; Lin, TT; Chang, YH; Wang, LY; Wu, ZM; Yu, P; Cui, YT; Liu, GD, " Electron-Counting Rule in Half-Metallic Heusler Compounds", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 8, Page 1963-1968. (Details and Link to paper)

  • 2016 Surucu, G; Colakoglu, K; Deligoz, E; Korozlu, N, " First-Principles Study on the MAX Phases Tin+1GaNn (n=1,2, and 3)", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 8, Page 4256-4264. (Details and Link to paper)

  • 2016 Lu, LL; Zhang, SW; Zhang, HJ; Li, FL; Liang, F; Li, YJ, " Structures and mechanical properties of Fe- and Cr-incorporated beta-Si5AlON7: First-principles study", CERAMICS INTERNATIONAL, Vol 42, Issue 10, Page 11924-11929. (Details and Link to paper)

  • 2016 Li, ZH; Hu, M; Ma, MD; Gao, YF; Xu, B; He, JL; Yu, DL; Tian, YJ; Zhao, ZS, " Superhard superstrong carbon clathrate", CARBON, Vol 105, Page 151-155. (Details and Link to paper)

  • 2016 Lv, ZL; Cui, HL; Wang, H; Ji, GF, " First principles study on the electronic, elastic and vibrational properties of marcasite-type OsP2", COMPUTATIONAL MATERIALS SCIENCE, Vol 121, Page 54-60. (Details and Link to paper)

  • 2016 Achmad, TL; Fu, WX; Chen, H; Zhang, C; Yang, ZG, " First-principles calculations of generalized-stacking-fault-energy of Co-based alloys", COMPUTATIONAL MATERIALS SCIENCE, Vol 121, Page 86-96. (Details and Link to paper) [Cited 3 times]

  • 2016 Zhao, M; Wang, WJ; Wang, J; Yang, JW; Hu, WJ; Cuo, LW; Chen, XL, " An effective and efficient approach to p-type A1N by Be-2:O codoping from first-principles calculations", MODERN PHYSICS LETTERS B, Vol 30, Issue 20, Article No. 1650257. (Details and Link to paper)

  • 2016 Yakovkin, IN; Petrova, NV, " Influence of the thickness and surface composition on the electronic structure of FeS2 layers", APPLIED SURFACE SCIENCE, Vol 377, Page 184-190. (Details and Link to paper) [Cited 2 times]

  • 2016 Liu, GL; Chen, DM; Wang, YM; Yang, K, " First-principles calculations of crystal and electronic structures and thermodynamic stabilities of La-Ni-H, La-Ni-Al-H and La-Ni-Al-Mn-H hydrogen storage compounds", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 41, Issue 28, Page 12194-12204. (Details and Link to paper)

  • 2016 Mirhosseini, MM; Khordad, R, " Prediction of physical properties of XO (X = Am, Cd, Mg, Zr) compounds using density functional theory", EUROPEAN PHYSICAL JOURNAL PLUS, Vol 131, Issue 7, Article No. 239. (Details and Link to paper)

  • 2016 Tang, SH; Cao, XX; He, L; Zhu, WJ, " Effects of vacancy point defects and phase transitions on optical properties of shocked Al2O3", ACTA PHYSICA SINICA, Vol 65, Issue 14, Article No. 146201. (Details and Link to paper)

  • 2016 Feng, DX; Zhang, B; Zheng, GM; Wan, SM; You, JL, " Raman Spectral and Density Functional Theory Analyses of the CsB3O5 Melt Structure", INORGANIC CHEMISTRY, Vol 55, Issue 14, Page 7098-7102. (Details and Link to paper)

  • 2016 Jiang, Z; Fang, T, " Insight into the promotion effect of pre-covered X (C, N and O) atoms on the dissociation of water on Cu(111) surface: A DFT study", APPLIED SURFACE SCIENCE, Vol 376, Page 219-226. (Details and Link to paper) [Cited 2 times]

  • 2016 Dawson, JA; Robertson, J, " Nature of Cu Interstitials in Al2O3 and the Implications for Filament Formation in Conductive Bridge Random Access Memory Devices", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 27, Page 14474-14483. (Details and Link to paper) [Cited 2 times]

  • 2016 Pan, Y; Guan, WM, " Effect of sulfur concentration on structural, elastic and electronic properties of molybdenum sulfides from first-principles", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 41, Issue 26, Page 11033-11041. (Details and Link to paper)

  • 2016 Zhu, QQ; Wang, L; Hirosaki, N; Hao, LY; Xu, X; Xie, RJ, " Extra-Broad Band Orange-Emitting Ce3+-Doped Y3Si5N9O Phosphor for Solid-State Lighting: Electronic, Crystal Structures and Luminescence Properties", CHEMISTRY OF MATERIALS, Vol 28, Issue 13, Page 4829-4839. (Details and Link to paper) [Cited 5 times]

  • 2016 Xu, C; Li, Q; Liu, CM; Duan, MY; Wang, HK, " Structural stabilities, elastic and electronic properties of chromium tetraboride from first-principles calculations", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 17, Article No. 1650098. (Details and Link to paper)

  • 2016 Zhang, SL; Wang, N; Liu, SG; Huang, SP; Zhou, WH; Cai, B; Xie, MQ; Yang, Q; Chen, XP; Zeng, HB, " Two-dimensional GeS with tunable electronic properties via external electric field and strain", NANOTECHNOLOGY, Vol 27, Issue 27, Article No. 274001. (Details and Link to paper) [Cited 7 times]

  • 2016 Su, J; Feng, LP; Zhang, Y; Liu, ZT, " The modulation of Schottky barriers of metal-MoS2 contacts via BN-MoS2 heterostructures", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 25, Page 16882-16889. (Details and Link to paper) [Cited 3 times]

  • 2016 Chao, LM; Bao, LH; Wei, W; Tegus, O; Zhang, ZD, " First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 672, Page 419-425. (Details and Link to paper)

  • 2016 Zhou, J; Li, Y; Wu, XH; Qin, W, " Modulating the Electronic and Optical Properties of Tetragonal ZnSe Monolayers by Chalcogen Dopants", CHEMPHYSCHEM, Vol 17, Issue 13, Page 1993-1998. (Details and Link to paper) [Cited 2 times]

  • 2016 Boubaker, O; Said, B, " Investigation on Mechanical Properties of Mn3Sb Intermetallic Compound", ACTA PHYSICA POLONICA A, Vol 130, Issue 1, Page 33-35. (Details and Link to paper)

  • 2016 Zegrar, F; Boucetta, S; Othmani, B, " High Pressure Behaviour of Elastic and Mechanical Properties of NiGa Intermetallic Compound", ACTA PHYSICA POLONICA A, Vol 130, Issue 1, Page 471-474. (Details and Link to paper)

  • 2016 Li, L; Li, WS; Ji, AM; Wang, ZO; Zhu, CY; Zhang, LJ; Yang, JF; Ma, LF, " The relationship between the interstitials location and visible light absorption in titanium dioxide: ab initio calculations", JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, Vol 18, Issue 7-8, Page 661-665. (Details)

  • 2016 Aydin, S; Ciftci, YO; Mogulkoc, Y; Tatar, A, " Effect of pressure on structural, electronic, mechanical and optical properties of ruthenium diboride with oP(12)-type structure", INDIAN JOURNAL OF PHYSICS, Vol 90, Issue 7, Page 767-779. (Details and Link to paper)

  • 2016 Huang, H; Zhang, CL; Liu, J; Li, Y; Fang, XD; Li, JC; Han, PD, " First-Principles Study on the Structural Stability and Segregation Behavior of gamma-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni)", METALS, Vol 6, Issue 7,. (Details and Link to paper)

  • 2016 Li, R; Wang, SH; Liu, ZF; Chen, XX; Xiao, Y; Zheng, FK; Guo, GC, " An Azole-Based Metal Organic Framework toward Direct White Light Emissions by the Synergism of Ligand-Centered Charge Transfer and Interligand pi-pi Interactions", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 7, Page 3969-3975. (Details and Link to paper) [Cited 3 times]

  • 2016 Saito, N; Wada, Y; Lemoine, P; Cordier, S; Grasset, F; Ohsawa, T; Saito, N; Cross, JS; Ohashi, N, " Theoretical and experimental determination of the crystal structures of cesium-molybdenum chloride", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 55, Issue 7, Article No. 75502. (Details and Link to paper)

  • 2016 Yang, WL; Wang, L; Lin, JQ; Li, XK; Xiu, HJ; Shen, YQ, " Effect of A Site and Oxygen Vacancies on the Structural and Electronic Properties of Lead-Free KTa0.5Nb0.5O3 Crystal", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 7, Page 3726-3733. (Details and Link to paper)

  • 2016 Yao, JH; Li, YW; Li, XH; Zhu, XD, " First-Principles Study of the Geometric and Electronic Structures of Zinc Ferrite with Vacancy Defect", MATERIALS SCIENCE Issue 7, Page 3753-3760. (Details and Link to paper)

  • 2016 Tan, CL; Sun, D; Xu, DS; Tian, XH; Huang, YW, " Tuning electronic structure and optical properties of ZnO monolayer by Cd doping", CERAMICS INTERNATIONAL, Vol 42, Issue 9, Page 10997-11002. (Details and Link to paper)

  • 2016 Czernek, J; Brus, J, " On the predictions of the B-11 solid state NMR parameters", CHEMICAL PHYSICS LETTERS, Vol 655, Page 66-70. (Details and Link to paper)

  • 2016 Chi, Y; Kong, HJ; Guo, SP, " Syntheses, crystal and electronic structures of ternary rare-earth zirconium sulfides, RE2ZrS5 (RE = Y, Ce and Pr)", INORGANICA CHIMICA ACTA, Vol 448, Page 56-60. (Details and Link to paper) [Cited 2 times]

  • 2016 Feng, YC; Cai, X; Guo, X; Zheng, CG, " Influence mechanism of H2S on the reactivity of Ni-based oxygen carriers for chemical-looping combustion", CHEMICAL ENGINEERING JOURNAL, Vol 295, Page 461-467. (Details and Link to paper)

  • 2016 Escamilla, R; Carvajal, E; Cruz-Irisson, M; Morales, F; Huerta, L; Verdin, E, " XPS study of the electronic density of states in the superconducting Mo2B and Mo2BC compounds", JOURNAL OF MATERIALS SCIENCE, Vol 51, Issue 13, Page 6411-6418. (Details and Link to paper) [Cited 2 times]

  • 2016 Zarhri, Z; Ziat, Y; El Rhazouani, O; Benyoussef, A; Elkenz, A, " Titanium atoms dimerization phenomenon and magnetic properties of titanium-antisite (Ti-O) and chromium doped rutile TiO2, ab-initio calculation", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 94, Page 12-16. (Details and Link to paper)

  • 2016 Zhao, S; Li, JH; Wang, Q; Liu, BX, " Formation of Al-Ca-Cu metallic glasses investigated by atomistic approach", JOURNAL OF MATERIALS SCIENCE, Vol 51, Issue 14, Page 6600-6606. (Details and Link to paper)

  • 2016 Yuan, Y; Huang, YH; Ma, F; Zhang, ZQ; Wei, XM; Zhu, GQ, " Structural stability, band structure and optical properties of different BiVO4 phases under pressure", JOURNAL OF MATERIALS SCIENCE, Vol 51, Issue 14, Page 6662-6673. (Details and Link to paper)

  • 2016 Li, H; Wang, ZJ; Sun, GD; Yu, PF; Zhang, WX, " First-principles study on the structural, elastic and electronic properties of Ti2SiN under high pressure", SOLID STATE COMMUNICATIONS, Vol 237, Page 24-27. (Details and Link to paper)

  • 2016 Qi, GY; Wang, K; Li, XD; Zou, B, " High Pressure Behavior of Hydrogen Storage Material Guanidinium Borohydride", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 25, Page 13414-13420. (Details and Link to paper) [Cited 2 times]

  • 2016 Chen, XP; Meng, RS; Jiang, JK; Liang, QH; Yang, Q; Tan, CJ; Sun, X; Zhang, SL; Ren, TL, " Electronic structure and optical properties of graphene/stanene heterobilayer", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 24, Page 16302-16309. (Details and Link to paper) [Cited 14 times]

  • 2016 Yan, DM; Liu, C; Chai, WX; Zheng, XR; Zhang, LD; Zhi, MJ; Zhou, CM; Zhang, QC; Liu, Y, " Facile Hydrazine-Hydrothermal Syntheses and Characterizations of Two Quaternary Thioarsenates(III): Two-Dimensional SrAg(4)As(2)S(6)2H(2)O and One-Dimensional BaAgAsS3", CHEMISTRY-AN ASIAN JOURNAL, Vol 11, Issue 12, Page 1842-1848. (Details and Link to paper) [Cited 3 times]

  • 2016 Watanabe, S; Sawada, Y; Nakaya, M; Yoshino, M; Nagasaki, T; Kameyama, T; Torimoto, T; Inaba, Y; Takahashi, H; Takeshita, K; Onoe, J, " Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations", JOURNAL OF APPLIED PHYSICS, Vol 119, Issue 23, Article No. 235102. (Details and Link to paper)

  • 2016 Liu, B; Wang, XJ; Bu, XY, " First principles investigations of structural, electronic and elastic properties of ammonium perchlorate under high pressures", ACTA PHYSICA SINICA, Vol 65, Issue 12, Article No. 126102. (Details and Link to paper)

  • 2016 Zhao, YF; Li, DC; Liu, ZM, " A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4", MODERN PHYSICS LETTERS B, Vol 30, Issue 16, Article No. 1650176. (Details and Link to paper)

  • 2016 Yang, H; Hu, CL; Mao, JG, " Ln(2)Ga[B3O6(OH)](2)[B7O9(OH)(2)](CH3CO2)(2) (Ln = Y, Sm, Eu, Gd, Dy): A Series of Lanthanide Galloborates Decorated by Acetate Anions", INORGANIC CHEMISTRY, Vol 55, Issue 12, Page 6051-6060. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhu, HY; Han, X; Zhu, PF; Wu, XX; Chen, YM; Li, MR; Li, XF; Cui, QL, " Pressure-Induced Amorphization of Strontium Azide", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 23, Page 12423-12428. (Details and Link to paper) [Cited 6 times]

  • 2016 Zhang, FF; Zhang, FY; Lei, BH; Yang, ZH; Pan, SL, " Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 23, Page 12757-12764. (Details and Link to paper) [Cited 4 times]

  • 2016 Ming, X; Hu, QH; Hu, F; Du, F; Wei, YJ; Chen, G, " Potential multiferroic materials of Fe-substituted BiCoO3: An ab initio study", COMPUTATIONAL MATERIALS SCIENCE, Vol 119, Page 33-40. (Details and Link to paper)

  • 2016 Benmakhlouf, A; Bentabet, A; Bouhemadou, A; Maabed, S; Benghia, A; Khenata, R; Bin-Omran, S, " Structural, half -metallic magnetism and elastic properties of the KMnQ(2) (Q=O, S, Se, Te) chalcogenides from first -principles calculations", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 408, Page 199-205. (Details and Link to paper)

  • 2016 Liu, XH; Wang, Y; Li, F; Li, YF, " Two-dimensional stanane: strain-tunable electronic structure, high carrier mobility, and pronounced light absorption", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 21, Page 14638-14643. (Details and Link to paper)

  • 2016 Hao, J; Zhou, GG; Ma, Y; Huang, WQ; Zhang, P; Lu, GW, " Theoretical study on thermal and acoustic surface wave properties of Ga3PO7 crystal at high temperature", ACTA PHYSICA SINICA, Vol 65, Issue 11, Article No. 113101. (Details and Link to paper)

  • 2016 Ni, ZM; Zhang, LY; Xia, SJ; Shi, W, " Theoretical Studies of Effect of Divalent Transition Metal Ions on the Stability of Layered Double Hydroxides", RARE METAL MATERIALS AND ENGINEERING, Vol 45, Page 159-164. (Details)

  • 2016 Ali, ML; Rahaman, MZ; Rahman, MA; Rahman, MA, " Pressure Effects on Structural, Elastic and Electronic Properties of MgRh Compound by Ab Initio Study", MATERIALS FOCUS, Vol 5, Issue 3, Page 268-274. (Details and Link to paper)

  • 2016 Zhou, YC; Xiang, HM; Feng, ZH; Li, ZP, " Electronic Structure and Mechanical Properties of NiB: A Promising Interphase Material for Future UHTCf/UHTC Composites", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 6, Page 2110-2119. (Details and Link to paper)

  • 2016 Zhang, WQ; Huang, XC; Liu, HX, " Ab Initio Study of Doping Mechanisms in BaTiO3-BiYO3", JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, Vol 31, Issue 3, Page 543-547. (Details and Link to paper)

  • 2016 Malakkal, L; Szpunar, B; Zuniga, JC; Siripurapu, RK; Szpunar, JA, " First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO", INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING, Vol 5, Issue 2, Article No. 1650008. (Details and Link to paper)

  • 2016 Li, Y; Zhang, YX; Kong, XR; Ding, YP; Zhang, RZ; Tang, JY, " Thermal Stability of the Mg2Ni-Based Hydrogen Storage Alloy Doped Ti Element", INTERNATIONAL JOURNAL OF HEAT AND TECHNOLOGY, Vol 34, Issue 2, Page 245-250. (Details and Link to paper)

  • 2016 Ren, Z; Liu, Y; Li, ST; Zhang, XH; Liu, HY, " Site preference and electronic structure of Mn(2)RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study", MATERIALS SCIENCE-POLAND, Vol 34, Issue 2, Page 251-259. (Details and Link to paper) [Cited 3 times]

  • 2016 Wei, ZR; Lu, Y; Li, X; Dong, Y; Jiao, DA; Guan, L; Dong, GY; Teng, F, " Preparation, structure and luminescent properties of Eu3+ doped MBPO5 (M = Ca, Sr, Ba) red phosphor for white LED", JOURNAL OF APPLIED BIOMATERIALS & FUNCTIONAL MATERIALS, Vol 14, Page S83-S88. (Details and Link to paper)

  • 2016 Kupka, T; Stachow, M; Stobinski, L; Kaminsky, J, " DFT study of zigzag (n, 0) single-walled carbon nanotubes: C-13 NMR chemical shifts", JOURNAL OF MOLECULAR GRAPHICS & MODELLING, Vol 67, Page 14-19. (Details and Link to paper)

  • 2016 Tamer, M, " Investigation of structural, electronic, elastic and optical properties of Cd1-x-yZnxHgyTe alloys", AIP ADVANCES, Vol 6, Issue 6, Article No. 65115. (Details and Link to paper)

  • 2016 Tang, CP; Tam, KV; Xiong, SJ; Cao, J; Zhang, XP, " The structure and electronic properties of hexagonal Fe2Si", AIP ADVANCES, Vol 6, Issue 6, Article No. 65317. (Details and Link to paper)

  • 2016 Wu, H; Li, F, " First-Principles Calculation on Geometric, Electronic and Optical Properties of Fully Fluorinated Stanene: a Large-Gap Quantum Spin Hall Insulator", CHINESE PHYSICS LETTERS, Vol 33, Issue 6, Article No. 67101. (Details and Link to paper)

  • 2016 Ali, MA; Ali, MS; Uddin, MM, " Structural, elastic, electronic and optical properties of metastable MAX phase Ti5SiC4 compound", INDIAN JOURNAL OF PURE & APPLIED PHYSICS, Vol 54, Issue 6, Page 386-390. (Details)

  • 2016 Zhou, SQ; Wu, YY; Xu, SY; Zhao, FQ; Ju, XH, " Oxygen adsorption and diffusion on an Al(111) surface and subsurface: a theoretical study", CANADIAN JOURNAL OF CHEMISTRY, Vol 94, Issue 6, Page 541-546. (Details and Link to paper)

  • 2016 Boucetta, S; Ugur, G, " Elastic and mechanical properties of Mg3Rh intermetallic compound: An ab initio study", JOURNAL OF MAGNESIUM AND ALLOYS, Vol 4, Issue 2, Page 123-127. (Details and Link to paper)

  • 2016 Mazur, L; Jarzembska, KN; Kaminski, R; Hoser, AA; Madsen, AO; Pindelska, E; Zielinska-Pisklak, M, " Crystal Structures and Thermodynamic Properties of Polymorphs and Hydrates of Selected 2-Pyridinecarboxaldehyde Hydrazones", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 6, Page 3101-3112. (Details and Link to paper)

  • 2016 Szeleszczuk, L; Pisklak, DM; Zielinska-Pisklak, M; Wawer, I, " Effects of structural differences on the NMR chemical shifts in cinnamic acid derivatives: Comparison of GIAO and GIPAW calculations", CHEMICAL PHYSICS LETTERS, Vol 653, Page 35-41. (Details and Link to paper)

  • 2016 Wang, H; Qu, ZP; Xie, HB; Maeda, N; Miao, L; Wang, Z, " Insight into the mesoporous FexCe1-xO2-delta catalysts for selective catalytic reduction of NO with NH3: Regulable structure and activity", JOURNAL OF CATALYSIS, Vol 338, Page 56-67. (Details and Link to paper) [Cited 8 times]

  • 2016 Jiang, HL; Jia, SH; Zhou, DW; Pu, CY; Zhang, FW; Zhang, S, " First-Principles Calculations of the Mechanical and Elastic Properties of 2H(c)- and 2H(a)-WS2/CrS2 Under Pressure", ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, Vol 71, Issue 6, Page 517-524. (Details and Link to paper)

  • 2016 Lv, ZQ; Zhang, ZF; Zhang, Q; Wang, ZH; Sun, SH; Fu, WT, " Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles", SOLID STATE SCIENCES, Vol 56, Page 16-22. (Details and Link to paper)

  • 2016 Jiang, Z; Fang, T, " Dissociation mechanism of H2O on clean and oxygen-covered Cu (111) surfaces: A theoretical study", VACUUM, Vol 128, Page 252-258. (Details and Link to paper)

  • 2016 Zhou, J; Fan, WW; Zhou, Q; Wu, K; Cheng, YH, " DFT studies of electronic structure and dielectric properties in layered perovskite", JOURNAL OF COMPUTATIONAL ELECTRONICS, Vol 15, Issue 2, Page 466-472. (Details and Link to paper)

  • 2016 Yang, J; Zhao, M; Shahid, M; Feng, J; Wan, CL; Pan, W, " Electronic structure, anisotropic elastic and thermal properties of monoclinic Ca2Nb2O7", CERAMICS INTERNATIONAL, Vol 42, Issue 8, Page 9426-9432. (Details and Link to paper)

  • 2016 Li, J; Liu, B; Luo, H; Fang, QH; Liu, YW; Liu, Y, " A molecular dynamics investigation into plastic deformation mechanism of nanocrystalline copper for different nanoscratching rates", COMPUTATIONAL MATERIALS SCIENCE, Vol 118, Page 66-76. (Details and Link to paper) [Cited 7 times]

  • 2016 Ding, SS; Huang, WQ; Yang, YC; Zhou, BX; Hu, WY; Long, MQ; Peng, P; Huang, GF, " Dual role of monolayer MoS2 in enhanced photocatalytic performance of hybrid MoS2/SnO2 nanocomposite", JOURNAL OF APPLIED PHYSICS, Vol 119, Issue 20, Article No. 205704. (Details and Link to paper) [Cited 5 times]

  • 2016 Cheng, BY; Li, QJ; Zhang, HF; Liu, R; Liu, B; Yao, Z; Cui, T; Liu, J; Liu, ZX; Sundqvist, B; Liu, BB, " Pressure-induced metallization and amorphization in VO2(A) nanorods", PHYSICAL REVIEW B, Vol 93, Issue 18, Article No. 184109. (Details and Link to paper) [Cited 4 times]

  • 2016 Alam, TM; Liao, ZL; Nyman, M; Yates, J, " Insight into Hydrogen Bonding of Uranyl Hydroxide Layers and Capsules by Use of H-1 Magic-Angle Spinning NMR Spectroscopy", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 19, Page 10675-10685. (Details and Link to paper)

  • 2016 Wang, YY; Liu, P; Zhang, DJ; Liu, CB, " Theoretical study of the mechanism of formic acid decomposition on the PdAg(111) surface", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 41, Issue 18, Page 7342-7351. (Details and Link to paper)

  • 2016 Wang, Z; Liu, J; Zhang, BK; Yang, YJ; Zhang, Z; Miao, S, " Mechanism of Heterogeneous Mercury Oxidation by HBr over V2O5/TiO2 Catalyst", ENVIRONMENTAL SCIENCE & TECHNOLOGY, Vol 50, Issue 10, Page 5398-5404. (Details and Link to paper) [Cited 7 times]

  • 2016 Jiang, Z; Qin, P; Fang, T, " Theoretical study of NH3 decomposition on Pd-Cu (111) and Cu-Pd (111) surfaces: A comparison with clean Pd (111) and Cu (111)", APPLIED SURFACE SCIENCE, Vol 371, Page 337-342. (Details and Link to paper) [Cited 2 times]

  • 2016 Song, LB; Tang, ZH; Chen, Y; Xiao, ZL; Li, LJ; Zheng, HH; Li, BP; Liu, ZL, " Structural analysis of layered Li2MnO3-LiMO2 (M=Ni1/3Mn1/3Co1/3, Ni1/2Mn1/2) cathode materials by Rietveld refinement and first-principles calculations", CERAMICS INTERNATIONAL, Vol 42, Issue 7, Page 8537-8544. (Details and Link to paper) [Cited 3 times]

  • 2016 Xin, YP; Ma, YX; Luo, HZ; Meng, FB; Liu, HY, " Magnetic properties and atomic ordering of BCC Heusler alloy Fe2MnGa ribbons", PHYSICA B-CONDENSED MATTER, Vol 489, Page 51-55. (Details and Link to paper) [Cited 2 times]

  • 2016 Yang, J; Huang, JH; Fan, DY; Chen, SH; Zhao, XK, " Structural, mechanical, thermo-physical and electronic properties of eta '-(CuNi)(6)Sn-5 intermetallic compounds: First-principle calculations", JOURNAL OF MOLECULAR STRUCTURE, Vol1112, Page 53-62. (Details and Link to paper)

  • 2016 Zhang, YW; Jia, XP; Sun, HR; Sun, B; Liu, BW; Liu, HQ; Kong, LJ; Ma, HG, " Effect of high pressure on thermoelectric performance and electronic structure of SnSe via HPHT", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 667, Page 123-129. (Details and Link to paper) [Cited 2 times]

  • 2016 Liu, BJ; Li, XY; Zhao, QD; Ke, J; Tade, M; Liu, SM, " Preparation of AgInS2/TiO2 composites for enhanced photocatalytic degradation of gaseous o-dichlorobenzene under visible light", APPLIED CATALYSIS B-ENVIRONMENTAL, Vol 185, Page 1-10. (Details and Link to paper) [Cited 11 times]

  • 2016 Gueddouh, A; Bentria, B; Lefkaier, IK, " First-principle investigations of structure, elastic and bond hardness of FexB (x=1, 2, 3) under pressure", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 406, Page 192-199. (Details and Link to paper) [Cited 2 times]

  • 2016 Zarhri, Z; Houmad, M; Ziat, Y; El Rhazouani, O; Slassi, A; Benyoussef, A; El Kenz, A, " Ab-initio study of magnetism behavior in TiO2 semiconductor with structural defects", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 406, Page 212-216. (Details and Link to paper) [Cited 4 times]

  • 2016 Powell, J; Kalakewich, K; Uribe-Romo, FJ; Harper, JK, " Solid-state NMR and DFT predictions of differences in COOH hydrogen bonding in odd and even numbered n-alkyl fatty acids", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 18, Page 12541-12549. (Details and Link to paper) [Cited 2 times]

  • 2016 Hu, JY; Ma, ZJ; Li, J; He, C; Li, QH; Wu, KC, " Strain engineering of nonlinear boron phosphate for phase matching in the ultraviolet region: a first-principles study", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 49, Issue 18, Article No. 185103. (Details and Link to paper) [Cited 3 times]

  • 2016 Arab, F; Sahraoui, FA; Haddadi, K; Bouhemadou, A; Louail, L, " Phase stability, mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN2: an ab initio study", PHASE TRANSITIONS, Vol 89, Issue 5, Page 480-513. (Details and Link to paper)

  • 2016 Liu, X; Vinograd, VL; Lu, XC; Leonenko, EV; Eremin, NN; Wang, RC; Winkler, B, " Thermodynamics of mixing in an isostructural solid solution: Simulation methodologies and application to the rutile-cassiterite system", AMERICAN MINERALOGIST, Vol 101, Issue 5-6, Page 1197-1206. (Details and Link to paper)

  • 2016 Lassoued, S; Boucher, B; Boutarfaia, A; Gautier, R; Halet, JF, " The coloring problem in the solid-state metal boride carbide ScB2C2: a theoretical analysis", ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, Vol 71, Issue 5, Page 593-601. (Details and Link to paper)

  • 2016 Wu, Q; Xiang, D; Xiong, GL; Zhu, WH; Xiao, HM, " Coupling of temperature with pressure induced initial decomposition mechanisms of two molecular crystals: An ab initio molecular dynamics study", JOURNAL OF CHEMICAL SCIENCES, Vol 128, Issue 5, Page 695-705. (Details and Link to paper)

  • 2016 Szpunar, B; Szpunar, JA, " First-Principles Molecular Dynamics Studies of Oxygen Sublattice Melting in Thoria", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 5, Page 1494-1497. (Details and Link to paper)

  • 2016 Wang, Y; Li, F; Li, YF; Chen, ZF, " Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio", NATURE COMMUNICATIONS, Vol 7, Article No. 11488. (Details and Link to paper) [Cited 14 times]

  • 2016 Qian, Y; Xue, JL; Wang, ZJ; Yang, ZH; Qian, P, " Mechanical Properties Evaluation of Zr Addition in L1(2)-Al-3(Sc1-x Zr (x) ) Using First-Principles Calculation", JOM, Vol 68, Issue 5, Page 1293-1300. (Details and Link to paper)

  • 2016 Wei, XP; Zhou, YH; Zhang, YL, " First-Principles Study the Electronic and Thermodynamic Properties for CoBi3 Superconductor", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 5, Page 1203-1211. (Details and Link to paper)

  • 2016 Han, YH; Liu, WL; Chen, JH, " DFT simulation of the adsorption of sodium silicate species on kaolinite surfaces", APPLIED SURFACE SCIENCE, Vol 370, Page 403-409. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhong, WW; Li, ZG; Zhang, L; Wang, GP; Liu, YP; Chen, WP, " Dependence of Electronic and Optical Properties of Zinc Oxide on Hydrostatic Pressure", SCIENCE OF ADVANCED MATERIALS, Vol 8, Issue 5, Page 1112-1115. (Details and Link to paper)

  • 2016 Luo, K; Qiao, YJ; He, SH; Zha, XH; Huang, Q; He, J; Lin, CT; Du, SY, " Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)(x)Ca1-xB6 solid solution: A first principles study", CERAMICS INTERNATIONAL, Vol 42, Issue 6, Page 6632-6639. (Details and Link to paper) [Cited 4 times]

  • 2016 Liu, S; Zhan, YZ; Wu, JY; Chen, XX; Ye, HM, " Site preference of the alloying additions on mechanical and electronic properties of B2 ZrRu-based compounds", COMPUTATIONAL MATERIALS SCIENCE, Vol 117, Page 1-6. (Details and Link to paper)

  • 2016 Li, HT; Kang, TH; Zhang, B; Zhang, JJ; Ren, J, " Influence of interlayer cations on structural properties of montmorillonites: A dispersion-corrected density functional theory study", COMPUTATIONAL MATERIALS SCIENCE, Vol 117, Page 33-39. (Details and Link to paper)

  • 2016 Dai, FZ; Zhou, YC, " Effects of transition metal (TM = Zr, Hf, Nb, Ta, Mo, W) elements on the shear properties of TMB(2)s: A first-principles investigation", COMPUTATIONAL MATERIALS SCIENCE, Vol 117, Page 266-269. (Details and Link to paper) [Cited 3 times]

  • 2016 Su, YL; Zhang, QY; Zhao, JJ, " First-principles study on the physical properties of a layered ZnO with hexagonal alpha-BN structure", SOLID STATE COMMUNICATIONS, Vol 233, Page 41-45. (Details and Link to paper)

  • 2016 Xu, Z; Li, YP; Liu, ZT; Li, CX, " Dependence of electronic and optical properties of multilayer SiC and GeC on stacking sequence and external electric field", PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol 79, Page 198-205. (Details and Link to paper) [Cited 4 times]

  • 2016 Shan, P; Sun, TQ; Chen, H; Liu, HD; Chen, SL; Liu, XW; Kong, YF; Xu, JJ, " Crystal growth and optical characteristics of beryllium-free polyphosphate, KLa(PO3)(4), a possible deep-ultraviolet nonlinear optical crystal", SCIENTIFIC REPORTS, Vol 6, Article No. 25201. (Details and Link to paper) [Cited 11 times]

  • 2016 Wang, YJ; Zhou, KG; Yu, GL; Zhong, X; Zhang, HL, " Partial Oxidized Arsenene: Emerging Tunable Direct Bandgap Semiconductor", SCIENTIFIC REPORTS, Vol 6, Article No. 24981. (Details and Link to paper) [Cited 2 times]

  • 2016 Luo, HZ; Xin, YP; Liu, BH; Meng, FB; Liu, HY; Liu, EK; Wu, GH, " Competition of L2(1) and XA structural ordering in Heusler alloys X2CuAl (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni)", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 665, Page 180-185. (Details and Link to paper) [Cited 9 times]

  • 2016 Chang, YH; Pan, RJ; Si, YH; Lin, TT; Wu, ZM; Liu, GD; Cui, YT, " Single spin channels in Ni-doped CoTiSb semiconductor", ACTA PHYSICA SINICA, Vol 65, Issue 8, Article No. 87102. (Details and Link to paper)

  • 2016 Wang, YF; Meng, XD; Zheng, W; Song, QG; Zhai, CX; Guo, B; Zhang, Y; Yang, F; Nan, JY, " Investigation of V doped ZnO transparent conductive oxide films", ACTA PHYSICA SINICA, Vol 65, Issue 8, Article No. 87802. (Details and Link to paper)

  • 2016 Shi, HF; Zhou, CP; Zhang, CL; Ye, EJ, " Anions (N, S) mono-doping and co-doping influences on electronic structures and optical properties of InNbO4", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 10, Article No. 1650060. (Details and Link to paper)

  • 2016 Liang, K; Zhao, H, " First-principles study of electronic and optical properties of Sr2ZnN2 under pressure", MODERN PHYSICS LETTERS B, Vol 30, Issue 10, Article No. 1650139. (Details and Link to paper)

  • 2016 Shi, JH; Li, XC; Wan, RD; Leng, CY; Lei, Y, " Hybrid density functional studies of C-anion-doped anatase TiO2", CHEMICAL PHYSICS LETTERS, Vol 650, Page 19-28. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhou, Y; Zhao, ZY; Wang, F; Cao, K; Doronkin, DE; Dong, F; Grunwaldt, JD, " Facile synthesis of surface N-doped Bi2O2CO3: Origin of visible light photocatalytic activity and in situ DRIFTS studies", JOURNAL OF HAZARDOUS MATERIALS, Vol 307, Page 163-172. (Details and Link to paper) [Cited 10 times]

  • 2016 Pisklak, DM; Zielinska-Pisklak, MA; Szeleszczuk, L; Wawer, I, " C-13 solid-state NMR analysis of the most common pharmaceutical excipients used in solid drug formulations, Part I: Chemical shifts assignment", JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, Vol 122, Page 81-89. (Details and Link to paper) [Cited 5 times]

  • 2016 Su, J; Feng, LP; Pan, HX; Lu, HC; Liu, ZT, " Modulating the electronic properties of monolayer MoS2 through heterostructure with monolayer gray arsenic", MATERIALS & DESIGN, Vol 96, Page 257-262. (Details and Link to paper) [Cited 6 times]

  • 2016 Yao, WL; Cheng, HW; Zhao, HB; Lu, XG; Zou, XL; Li, SG; Li, CH, " Synthesis, oxygen permeability, and structural stability of BaCo0.7Fe0.3-xZrxO3-delta ceramic membranes", JOURNAL OF MEMBRANE SCIENCE, Vol 504, Page 251-262. (Details and Link to paper)

  • 2016 Xiang, D; Wang, XL; Jia, CC; Lee, T; Guo, XF, " Molecular-Scale Electronics: From Concept to Function", CHEMICAL REVIEWS, Vol 116, Issue 7, Page 4318-4440. (Details and Link to paper) [Cited 58 times]

  • 2016 Pan, YY; Wang, YY; Ye, M; Quhe, RG; Zhong, HX; Song, ZG; Peng, XY; Yu, DP; Yang, JB; Shi, JJ; Lu, J, " Monolayer Phosphorene-Metal Contacts", CHEMISTRY OF MATERIALS, Vol 28, Issue 7, Page 2100-2109. (Details and Link to paper) [Cited 16 times]

  • 2016 Li, HS; Cao, Y; Zhou, SG; Zhu, PX; Zhu, JC, " Site preferences and effects of X (X = Mn, Fe, Co, Cu) on the properties of NiAl: A first-principles study", MODERN PHYSICS LETTERS B, Vol 30, Issue 9, Article No. 1650133. (Details and Link to paper)

  • 2016 Maurer, RJ; Liu, W; Poltavsky, I; Stecher, T; Oberhofer, H; Reuter, K; Tkatchenko, A, " Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)", PHYSICAL REVIEW LETTERS, Vol 116, Issue 14, Article No. 146101. (Details and Link to paper) [Cited 3 times]

  • 2016 Bu, HX; Zhao, MW; Zhou, HC; Du, YL, " Unusual electronic and mechanical properties of sodium chlorides at high pressures", PHYSICS LETTERS A, Vol 380, Issue 17, Page 1556-1561. (Details and Link to paper)

  • 2016 Mi, WH; Zhang, ST; Wang, YC; Ma, YM; Miao, MS, " First-principle optimal local pseudopotentials construction via optimized effective potential method", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 13, Article No. 134108. (Details and Link to paper) [Cited 2 times]

  • 2016 Li, L; Meng, FL; Hu, XY; Qiao, L; Sun, CQ; Tian, HW; Zheng, WT, " TiO2 Band Restructuring by B and P Dopants", PLOS ONE, Vol 11, Issue 4,. (Details and Link to paper)

  • 2016 Ye, HY; Liao, WQ; Hu, CL; Zhang, Y; You, YM; Mao, JG; Li, PF; Xiong, RG, " Bandgap Engineering of Lead-Halide Perovskite-Type Ferroelectrics", ADVANCED MATERIALS, Vol 28, Issue 13, Page 2579-+. (Details and Link to paper) [Cited 18 times]

  • 2016 Kasprzhitskii, A; Lazorenko, G; Yavna, V; Daniel, P, " DFT theoretical and FT-IR spectroscopic investigations of the plasticity of clay minerals dispersions", JOURNAL OF MOLECULAR STRUCTURE, Vol1109, Page 97-105. (Details and Link to paper)

  • 2016 Yang, J; Shahid, M; Zhao, M; Feng, J; Wan, CL; Pan, W, " Physical properties of La2B2O7(B=Zr, Sn, Hf and Ge) pyrochlore: First-principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 663, Page 834-841. (Details and Link to paper) [Cited 3 times]

  • 2016 Li, RY; Duan, YH, " Anisotropic elastic properties of MB (M = Cr, Mo, W) monoborides: a first-principles investigation", PHILOSOPHICAL MAGAZINE, Vol 96, Issue 10, Page 972-990. (Details and Link to paper) [Cited 2 times]

  • 2016 Chen, ZQ; Hu, M; Li, CM; Li, F, " Electronic structures, elastic and optical properties of M2O5 (M = V, Nb, Ta)", SCIENCE CHINA-MATERIALS, Vol 59, Issue 4, Page 265-278. (Details and Link to paper)

  • 2016 Zhao, ZM; Wan, JF; Wang, JN, " Ab-Initio Study of Electronic Structure of Martensitic Twin Boundary in Ni2MnGa Alloy", MATERIALS TRANSACTIONS, Vol 57, Issue 4, Page 477-480. (Details and Link to paper)

  • 2016 Tian, H; Feng, LP; Liu, ZT, " Theoretical Calculations on Electronic Structure and Optical Properties of Orthorhombic SrHfO3 in Cmcm Space Group", RARE METAL MATERIALS AND ENGINEERING, Vol 45, Issue 4, Page 880-883. (Details)

  • 2016 Zou, GH; Lin, CS; Kim, HG; Jo, H; Ok, KM, " Rb2Na(NO3)(3): A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response", CRYSTALS, Vol 6, Issue 4,. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhang, JJ; Qin, W; Dong, CQ; Yang, YP, " Density Functional Theory Study of Elemental Mercury Adsorption on Fe2O3[104] and Its Effect on Carbon Deposit during Chemical Looping Combustion", ENERGY & FUELS, Vol 30, Issue 4, Page 3413-3418. (Details and Link to paper)

  • 2016 Guo, WH; Jiang, XM; Liu, BW; Wu, JW; Li, SF; Zeng, HY; Guo, GC; Huang, JS, " Face-Shared Octahedral Dimer In2O7S2 in the Non-Centrosymmetric Barium Indiumsilicate Oxysulfide Ba2In2Si3O10S", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 12, Page 1846-1850. (Details and Link to paper)

  • 2016 Siai, A; Horchani-Naifer, K; Haro-Gonzalez, P; Ferid, M, " Effects of the preparation processes on structural, electronic, and optical properties of LaHoO3", MATERIALS RESEARCH BULLETIN, Vol 76, Page 179-186. (Details and Link to paper)

  • 2016 Liu, J; Fan, XF; Sun, CQ; Zhu, W, " Transparent conductivity modulation of ZnO by group-IVA doping", CHEMICAL PHYSICS LETTERS, Vol 649, Page 78-83. (Details and Link to paper)

  • 2016 Benghia, A; Dahame, T; Bentria, B, " First principle calculation of physical properties of barium based chalcogenides BaM4S7 (M = Ga, Al); a DFT, DFT-D and hybrid functional HSE06 study", OPTICAL MATERIALS, Vol 54, Page 269-275. (Details and Link to paper) [Cited 3 times]

  • 2016 Zhang, H; Zhang, C; Hu, T; Zhan, X; Wang, XH; Zhou, YC, " On the small angle twist sub-grain boundaries in Ti3AlC2", SCIENTIFIC REPORTS, Vol 6, Article No. 23943. (Details and Link to paper)

  • 2016 Rong, LM; Meng, ZJ; Xiao, C; Zhou, L; Du, LH; Liu, K; Du, JF, " Impact of defects on local optical dielectric properties of Si/SiO2 interfaces by layered capacitor modeling", APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, Vol 122, Issue 4, Article No. 283. (Details and Link to paper)

  • 2016 Chen, BS; Wang, C; Li, YZ; Wang, CX; Guan, XY, " Magnetic Properties, Possible Martensitic Transformation, and Elastic Properties of Heusler Alloy Fe2NiSb from First-Principles Calculations", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 4, Page 1019-1024. (Details and Link to paper)

  • 2016 Druzbicki, K; Pajzderska, A; Kiwilsza, A; Jenczyk, J; Chudoba, D; Jarek, M; Mielcarek, J; Wasicki, J, " In search of the mutual relationship between the structure, solid-state spectroscopy and molecular dynamics in selected calcium channel blockers", EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, Vol 85, Page 68-83. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhang, Z; Li, H; Shi, LP, " Correlation and ordering of defects in the formation of conducting nanofilaments", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 49, Issue 12, Article No. 125303. (Details and Link to paper) [Cited 2 times]

  • 2016 Xu, Z; Li, YP; Li, CX; Liu, ZT, " Tunable electronic and optical behaviors of two-dimensional germanium carbide", APPLIED SURFACE SCIENCE, Vol 367, Page 19-25. (Details and Link to paper) [Cited 5 times]

  • 2016 Wang, MJ; Liu, J; Shen, FH; Cheng, H; Dai, JX; Long, Y, " Theoretical study of stability and reaction mechanism of CuO supported on ZrO2 during chemical looping combustion", APPLIED SURFACE SCIENCE, Vol 367, Page 485-492. (Details and Link to paper) [Cited 3 times]

  • 2016 Chen, BS; Liu, JL; Wang, C; Guan, XY; Song, JQ; Li, YZ, " Phase stability, elastic properties and martensitic transformation temperature of Zr50Pd50-xRux alloys from first-principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 662, Page 484-488. (Details and Link to paper)

  • 2016 Ma, XG; Yan, J; Chen, ZM; Zhu, L; Xu, GW; Huang, CY; Lv, H, " First-principles Calculation on Pt- and Au-modified Anatase TiO2(101) Surface", JOURNAL OF INORGANIC MATERIALS, Vol 31, Issue 3, Page 291-297. (Details)

  • 2016 Li, YQ; Shi, XM; Lang, XY; Wen, Z; Li, JC; Jiang, Q, " Remarkable Improvements in Volumetric Energy and Power of 3D MnO2 Microsupercapacitors by Tuning Crystallographic Structures", ADVANCED FUNCTIONAL MATERIALS, Vol 26, Issue 11, Page 1830-1839. (Details and Link to paper) [Cited 6 times]

  • 2016 Wang, XT; Lin, TT; Rozale, H; Dai, XF; Liu, GD, " Robust half-metallic properties in inverse Heusler alloys composed of 4d transition metal elements: Zr(2)RhZ (Z=Al, Ga, In)", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 402, Page 190-195. (Details and Link to paper) [Cited 6 times]

  • 2016 Wang, K; Zhang, JG; Lang, XQ, " The mechanism of controllable dehydrogenation: CPMD study of M(BH4)(x)(NH3)(y) (M = Li, Mg) decomposition", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 10, Page 7015-7018. (Details and Link to paper)

  • 2016 Wu, Q; Zhu, WH; Xiao, HM, " Cooperative effects of different temperatures and pressures on the initial and subsequent decomposition reactions of the nitrogen-rich energetic crystal 3,3 '-dinitroamino-4,4 '-azoxyfurazan", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 10, Page 7093-7099. (Details and Link to paper)

  • 2016 Wang, F; Wei, SQ; Zhang, Z; Patzke, GR; Zhou, Y, " Oxygen vacancies as active sites for H2S dissociation on the rutile TiO2(110) surface: a first-principles study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 9, Page 6706-6712. (Details and Link to paper) [Cited 3 times]

  • 2016 Shen, YY; Liu, C; Hou, PP; Zhi, MJ; Zhou, CM; Chai, WX; Zhang, QC; Liu, Y, " Facile surfactant-thermal syntheses and characterization of quaternary copper thioantimonates(III) ACu(2)SbS(3) (A = K, Rb, Cs)", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 660, Page 171-177. (Details and Link to paper) [Cited 4 times]

  • 2016 Ning, JL; Zhang, XY; Qin, JQ; Zhang, SL; Ma, MZ; Liu, RP, " Distinct electron density topologies and elastic properties of two similar omega phases: omega-Zr and Zr2Al", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 660, Page 316-323. (Details and Link to paper)

  • 2016 Ren, H; Hu, WC; Li, DJ; Zeng, XQ; Yang, X; Zeng, XS; Yang, XJ; Huang, BL; Liu, Y, " Atomic relaxation, stability and electronic properties of Mg2Sn (100) surfaces from ab-initio calculations", JOURNAL OF MAGNESIUM AND ALLOYS, Vol 4, Issue 1, Page 62-67. (Details and Link to paper)

  • 2016 Ren, Z; Liu, Y; Li, S; Zhang, X; Liu, G, " Electronic structure and possible martensitic transformation in Mn2RhIn alloy", OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, Vol 10, Issue 3-4, Page 262-267. (Details)

  • 2016 Shen, T; Feng, Y; Hu, C; Dai, HL; Song, MX; Yang, WL; Liu, HC; Wei, XL, " First-principles calculations of structural and mechanical properties of YFeO3", OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, Vol 10, Issue 3-4, Page 268-272. (Details)

  • 2016 Ma, XG; Yan, J; Liu, N; Zhu, L; Wang, B; Huang, CY; Lu, H, " Effect of relaxation on the energetics and electronic structure of clean Ag3PO4(111) surface", JOURNAL OF SEMICONDUCTORS, Vol 37, Issue 3,. (Details and Link to paper)

  • 2016 Ciftci, YO, " Electronic structure and elastic properties of AgZn under pressure from first-principles calculations", CANADIAN JOURNAL OF PHYSICS, Vol 94, Issue 3, Page 328-333. (Details and Link to paper)

  • 2016 Li, XL; Wu, P; Yang, RJ; Yan, D; Chen, S; Zhang, SP; Chen, N, " Boron diffusion in bcc-Fe studied by first-principles calculations", CHINESE PHYSICS B, Vol 25, Issue 3, Article No. 36601. (Details and Link to paper)

  • 2016 San, XJ; Han, B; Zhao, JG, " Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene", CHINESE PHYSICS B, Vol 25, Issue 3, Article No. 37305. (Details and Link to paper)

  • 2016 Minami, D; Uesugi, T; Takigawa, Y; Higashi, K, " Effect of Alloying Element X on Transformation Strains and Phase Stabilities between alpha '' and beta Ti-Nb-X (X = Al, Sn, Zr, Ta) Ternary Alloys from First-Principles Calculations", MATERIALS TRANSACTIONS, Vol 57, Issue 3, Page 263-268. (Details and Link to paper)

  • 2016 Chen, CC; Wu, HC, " Electronic Structure and Optical Property Analysis of Al/Ga-Codoped ZnO through First-Principles Calculations", MATERIALS, Vol 9, Issue 3, Article No. 164. (Details and Link to paper)

  • 2016 Wang, LX; Shan, Y; Bing, W, " First-Principle Studies of AlCoCrCuxFeNi High Entropy Alloys with Different Mole Fractions of Cu", RARE METAL MATERIALS AND ENGINEERING, Vol 45, Issue 3, Page 635-639. (Details)

  • 2016 Qian, XK; Wu, HY; Zhu, HP; Ma, SH; Jiang, T, " First-Principles Study of a New Higher-Order MAX Phase of Ti5Al2C3", JOURNAL OF CERAMIC SCIENCE AND TECHNOLOGY, Vol 7, Issue 1, Page 47-51. (Details and Link to paper)

  • 2016 Wan, P; Tian, ZL; Luo, YX; Liu, B; Wang, JY, " Accurate Exploration of the Intrinsic Lattice Thermal Conductivity of Si2N2O by Combined Theoretical and Experimental Investigations", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 3, Page 988-995. (Details and Link to paper)

  • 2016 Dong, B; Liu, K; Zhou, XL; Tan, J; Mao, XC; Chang, J, " Structure, mechanical, electronic, and thermodynamic properties of marcasite-structure TMN2 (TM = Ru, Rh, Os, and Ir) under high pressure: A first-principles study", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 3, Page 527-537. (Details and Link to paper) [Cited 2 times]

  • 2016 Li, WJ; Zhou, CY; Li, LL, " A First-Principles Theoretical Study on the Thermoelectric Properties of the Compound Cu5AlSn2S8", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 3, Page 1453-1458. (Details and Link to paper)

  • 2016 Liu, S; Tang, CH; Zhan, YZ, " Theoretical Prediction of Transition Metal Alloying Effects on the Lightweight TiAl Intermetallic", MATERIALS SCIENCE Issue 3, Page 1451-1459. (Details and Link to paper)

  • 2016 Lin, YN; Li, LL; Yan, XH; Zhang, YP; Zhang, DY; Zhang, P, " Elastic and thermodynamic properties of Fe3Ga from first-principles calculations", SOLID STATE COMMUNICATIONS, Vol 230, Page 43-48. (Details and Link to paper)

  • 2016 Luo, J; Lin, YJ, " Point defect-induced magnetic properties in CuAlO2 films without magnetic impurities", APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, Vol 122, Issue 3, Article No. 163. (Details and Link to paper)

  • 2016 Yue, CY; Lei, XW; Tian, YW; Xu, J; Bai, YQ; Wang, F; Zhou, PF; Liu, XF; Yi, FY, " Unsaturated Mn complex decorated hybrid thioarsenates: Syntheses, crystal structures and physical properties", JOURNAL OF SOLID STATE CHEMISTRY, Vol 235, Page 183-192. (Details and Link to paper)

  • 2016 Song, BY; Xu, N; Jiang, WL; Yang, B; Chen, XM; Xu, BQ; Kong, LX; Liu, DC; Dai, YN, " Study on azeotropic point of Pb-Sb alloys by ab-initio molecular dynamic simulation and vacuum distillation", VACUUM, Vol 125, Page 209-214. (Details and Link to paper)

  • 2016 Tian, FY; Wang, DP; Shen, J; Wang, Y, " An ab initio investgation of ideal tensile and shear strength of TiVNbMo high-entropy alloy", MATERIALS LETTERS, Vol 166, Page 271-275. (Details and Link to paper) [Cited 5 times]

  • 2016 Szpunar, B; Szpunar, JA; Sim, KS, " Theoretical investigation of structural and thermo-mechanical properties of thoria", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 90, Page 114-120. (Details and Link to paper)

  • 2016 Tu, BT; Wang, H; Liu, X; Wang, WM; Fu, ZY, " Theoretical predictions of composition-dependent structure and properties of alumina-rich spinel", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 36, Issue 4, Page 1073-1079. (Details and Link to paper)

  • 2016 Zou, YT; Qi, XT; Zhang, C; Ma, SL; Zhang, W; Li, Y; Chen, T; Wang, XB; Chen, ZQ; Welch, D; Zhu, PW; Liu, BB; Li, Q; Cui, T; Li, BS, " Discovery of Superconductivity in Hard Hexagonal epsilon-NbN", SCIENTIFIC REPORTS, Vol 6, Article No. 22330. (Details and Link to paper)

  • 2016 Jiang, Z; Wang, B; Fang, T, " A theoretical study on the complete dehydrogenation of methanol on Pd (100) surface", APPLIED SURFACE SCIENCE, Vol 364, Page 613-619. (Details and Link to paper) [Cited 3 times]

  • 2016 Wang, P; Wang, YG; Wang, LP; Zhang, XY; Yu, XH; Zhu, JL; Wang, SM; Qin, JQ; Leinenweber, K; Chen, HH; He, DW; Zhao, YS, " Elastic, magnetic and electronic properties of iridium phosphide Ir2P", SCIENTIFIC REPORTS, Vol 6, Article No. 21787. (Details and Link to paper) [Cited 2 times]

  • 2016 Ahmadi, S; Kaghazchi, P, " On the origin of high activity of hcp metals for ammonia synthesis", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 7, Page 5291-5298. (Details and Link to paper)

  • 2016 Li, X; Lin, KW; Liang, HT; Liu, PL; Lo, WC; Cortie, DL; Klose, F; van Lierop, J; Li, L; Pong, PWT, " The effects of post-deposition ion-beam bombardment with oxygen on the Co surface in modifying the magnetic properties of Co thin films", MICROELECTRONIC ENGINEERING, Vol 152, Page 41-47. (Details and Link to paper)

  • 2016 Wang, Y; Bo, ML; Liu, YH; Guo, YL; Wang, HB; Yue, J; Huang, YL, " Skin-depth lattice strain, core-level trap depression and valence charge polarization of Al surfaces", MODERN PHYSICS LETTERS B, Vol 30, Issue 5, Article No. 1650037. (Details and Link to paper)

  • 2016 Yao, LF; Li, K; Zhou, NG, " First-principles study of Mn adsorption on Al4C3 (0001) surface", APPLIED SURFACE SCIENCE, Vol 363, Page 168-172. (Details and Link to paper)

  • 2016 Zhou, ZB; Zhou, XL; Zhang, KH, " Phase stability, electronic structure and mechanical properties of IrBx (x=0.9, 1.1): First-principles calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 113, Page 98-103. (Details and Link to paper) [Cited 3 times]

  • 2016 Fan, HT; Su, TC; Li, HT; Li, SS; Hu, MH; Liu, BG; Du, BL; Ma, HA; Jia, XP, " Enhanced low temperature thermoelectric performance and weakly temperature-dependent figure-of-merit values of PbTe-PbSe solid solutions", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 658, Page 885-890. (Details and Link to paper) [Cited 3 times]

  • 2016 Yan, JJ; Ke, F; Liu, CL; Wang, L; Wang, QL; Zhang, JK; Li, GH; Han, YH; Ma, YZ; Gao, CX, " Pressure-driven semiconducting-semimetallic transition in SnSe", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 6, Page 5012-5018. (Details and Link to paper) [Cited 2 times]

  • 2016 Benlamari, S; Korba, SA; Lakel, S; Meradji, H; Ghemid, S; Hassan, FE, " Ab initio study of structural, mechanical, thermal and electronic properties of perovskites Sr(Li, Pd)H-3", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 4, Article No. 1650003. (Details and Link to paper)

  • 2016 Lin, TT; Dai, XF; Wang, LY; Wang, XT; Liu, XF; Cui, YT; Liu, GD, " Anti-site-induced diluted magnetism in semiconductive CoFeTiAl alloy", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 657, Page 519-525. (Details and Link to paper) [Cited 3 times]

  • 2016 Guo, TT; Tan, TT; Liu, ZT, " Resistive switching behavior of HfO2 film with different Ti doping concentrations", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 49, Issue 4, Article No. 45103. (Details and Link to paper)

  • 2016 Chihi, T; Fatmi, M; Ghebouli, B; Ghebouli, MA, " Ab initio study of the parent (BCC) and martensitic (HCP) phases of nonferrous Ti, Zr, and Hf metals", CHINESE JOURNAL OF PHYSICS, Vol 54, Issue 1, Page 127-134. (Details and Link to paper)

  • 2016 Jin, MC; Chang, BK; Guo, J; Cheng, HC, " Theoretical study on electronic and optical properties of Zn-doped In0.25Ga0.75As photocathodes", OPTICAL REVIEW, Vol 23, Issue 1, Page 84-91. (Details and Link to paper)

  • 2016 Li, H; Zhang, Z; Shi, LP, " Identifying and Engineering the Electronic Properties of the Resistive Switching Interface", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 2, Page 1142-1153. (Details and Link to paper)

  • 2016 Xiong, QY; Shen, QX; Li, RZ; Shen, J; Tian, FY, " First-principle investigation on the thermodynamics of X2N2O (X = C, Si, Ge) compounds", CHINESE PHYSICS B, Vol 25, Issue 2, Article No. 26501. (Details and Link to paper)

  • 2016 Bakht, K; Mahmood, T; Ahmed, M; Abid, K, " Pressure induced electronic and optical properties of rutile SnO2 by first principle calculations", SUPERLATTICES AND MICROSTRUCTURES, Vol 90, Page 236-241. (Details and Link to paper)

  • 2016 Chen, TY; Shi, L; Yang, H; Ren, XM; Xiao, C; Jin, WQ, " Fabrication of a Homogeneous, Integrated, and Compact Film of Organic-Inorganic Hybrid Ni(en)(3)Ag2I4 with Near-Infrared Absorbance and Semiconducting Features", INORGANIC CHEMISTRY, Vol 55, Issue 3, Page 1230-1235. (Details and Link to paper) [Cited 3 times]

  • 2016 Wang, F; Yang, B; Chen, XM; Ma, WH; Xu, BQ, " Color-tunable and upconversion luminescence of Gd2O2S:Er,Tb phosphor", MATERIALS CHEMISTRY AND PHYSICS, Vol 169, Page 113-119. (Details and Link to paper)

  • 2016 Yang, YQ; Li, J; Luo, X, " Theoretical investigation on the interfacial properties of carbon deposited on beta-SiC(111) substrate", DIAMOND AND RELATED MATERIALS, Vol 62, Page 22-29. (Details and Link to paper)

  • 2016 Zhang, L; Wang, XT; Rozale, H; Lu, JW; Wang, LY, " Half-Metallicity and Tetragonal Deformation of Ti2RhAl, Ti2RhGa, and Ti2RhIn: A First-Principle Study", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 2, Page 349-356. (Details and Link to paper)

  • 2016 El Haimeur, A; Ballouch, A; Benali, B; Addou, M; Eljaouad, M; Sofiani, Z; Benyoussef, A; El Kenz, A, " Effect of Grain Size on Magnetic Properties of ZnO Doped with Nickel Single Impurities", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 2, Page 427-437. (Details and Link to paper)

  • 2016 Li, HZ; Gao, YC; Wang, XT; Wang, LY, " Prediction of the Half-Metallic Properties of Zr(2)VZ (Z = Si, Ge, Sn, and Pb) Heusler Alloys Based on Density Functional Theory", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 2, Page 493-500. (Details and Link to paper) [Cited 3 times]

  • 2016 Ghebouli, B; Ghebouli, MA; Choutri, H; Fatmi, M; Chihi, T; Louail, L; Bouhemadou, A; Bin-Omran, S; Khenata, R; Khachai, H, " An ab initio study of the structural, elastic, electronic, optical properties and phonons of the double perovskite oxides Sr2AlXO6 (X=Ta, Nb, V)", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 42, Page 405-412. (Details and Link to paper)

  • 2016 Wang, YF; Zhang, XD; Meng, XD; Cao, Y; Yang, F; Nan, JY; Song, QG; Huang, Q; Wei, CC; Zhang, JJ; Zhao, Y, " Simulation, fabrication, and application of transparent conductive Mo-doped ZnO film in a solar cell", SOLAR ENERGY MATERIALS AND SOLAR CELLS, Vol 145, Page 171-179. (Details and Link to paper) [Cited 6 times]

  • 2016 Huang, ZF; Wang, ZH; Chen, F; Shen, Q; Zhang, LM, " Band structures and optical properties of Al-doped alpha-Si3N4: theoretical and experimental studies", CERAMICS INTERNATIONAL, Vol 42, Issue 2, Page 3681-3686. (Details and Link to paper)

  • 2016 Li, N; Su, J; Xu, Z; Li, DP; Li, ZT, " Theoretical and experimental investigation on structural and electronic properties of Al/O/Al, O-doped WS2", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 89, Page 84-88. (Details and Link to paper)

  • 2016 Dai, YQ; Wang, WH; Gui, CQ; Wen, XD; Peng, Q; Liu, S, " A first-principles study of the mechanical properties of AlN with Raman verification", COMPUTATIONAL MATERIALS SCIENCE, Vol 112, Page 342-346. (Details and Link to paper)

  • 2016 Liu, LZ; Zhang, JF; Gao, HL; Wang, L; Jiang, X; Zhao, JJ, " Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulations", COMPUTATIONAL MATERIALS SCIENCE, Vol 112, Page 527-546. (Details and Link to paper)

  • 2016 Benmakhlouf, A; Bentabet, A; Bouhemadou, A; Benghia, A, " Prediction of half-metallic properties for the AMnSe(2) (A=Rb, Cs) compounds from first-principle calculations", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 399, Page 179-184. (Details and Link to paper)

  • 2016 Xi, SZ; Jie, WQ; Zha, GQ; Yuan, YY; Wang, T; Zhang, WH; Zhu, JF; Xu, LY; Xu, YD; Su, J; Zhang, H; Gu, YX; Li, JW; Ren, J; Zhao, QH, " Effects of Ga-Te interface layer on the potential barrier height of CdTe/GaAs heterointerface", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 4, Page 2639-2645. (Details and Link to paper) [Cited 2 times]

  • 2016 Xu, X; Hu, CL; Li, BX; Mao, JG, " K2Au(IO3)(5) and beta-KAu(IO3)(4): Polar Materials with Strong SHG Responses Originating from Synergistic Effect of AuO4 and IO3 Units", CHEMISTRY-A EUROPEAN JOURNAL, Vol 22, Issue 5, Page 1750-1759. (Details and Link to paper)

  • 2016 Ning, JL; Zhang, XY; Qin, JQ; Wang, LM; Passerone, D; Ma, MZ; Liu, RP, " Origin of distinct hydrogen absorption behavior of Zr2Pd and ZrPd2", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 41, Issue 3, Page 1736-1743. (Details and Link to paper)

  • 2016 Xiao, LP; Zhong, GH; Zeng, Z; Chen, XJ, " Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory", MOLECULAR PHYSICS, Vol 114, Issue 2, Page 283-289. (Details and Link to paper)

  • 2016 Yuan, JN; Ji, GF; Chen, XR; Wei, DQ; Zhao, F; Wu, Q, " Phase transition, thermodynamics properties and IR spectrum of alpha- and gamma-RDX: First principles and MD studies", CHEMICAL PHYSICS LETTERS, Vol 644, Page 250-254. (Details and Link to paper)

  • 2016 Muller, M; Diller, K; Maurer, RJ; Reuter, K, " Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 2, Article No. 24701. (Details and Link to paper) [Cited 5 times]

  • 2016 Ren, J; Fu, L; Bian, G; Su, J; Zhang, H; Velury, S; Yukawa, R; Zhang, LX; Wang, T; Zha, GQ; Guo, RR; Miller, T; Hasan, MZ; Chiang, TC, " An Effective Approach to Improving Cadmium Telluride (111)A Surface by Molecular-Beam-Epitaxy Growth of Tellurium Monolayer", ACS APPLIED MATERIALS & INTERFACES, Vol 8, Issue 1, Page 726-735. (Details and Link to paper)

  • 2016 Zhong, SY; Chen, Z; Wang, ML; Chen, D, " Structural, elastic and thermodynamic properties of Mo3Si and Mo3Ge", EUROPEAN PHYSICAL JOURNAL B, Vol 89, Issue 1, Article No. 6. (Details and Link to paper)

  • 2016 Park, DS; Wang, HY; Farahani, SKV; Walker, M; Bhatnagar, A; Seghier, D; Choi, CJ; Kang, JH; McConville, CF, " Surface passivation of semiconducting oxides by self-assembled nanoparticles", SCIENTIFIC REPORTS, Vol 6, Article No. 18449. (Details and Link to paper)

  • 2016 Yu, HY; Duan, DF; Liu, HY; Yang, T; Tian, FB; Bao, K; Li, D; Zhao, ZL; Liu, BB; Cui, T, " Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate", SCIENTIFIC REPORTS, Vol 6, Article No. 18918. (Details and Link to paper) [Cited 2 times]

  • 2016 Yi, TF; Tao, W; Chen, B; Zhu, YR; Yang, SY; Xie, Y, " High-performance xLi(2)MnO(3)center dot(1-x)LiMn1/3Co1/3Ni1/3O2 (0.1 <= x <= 0.5) as Cathode Material for Lithium-ion Battery", ELECTROCHIMICA ACTA, Vol 188, Page 686-695. (Details and Link to paper) [Cited 5 times]

  • 2016 Zhao, BQ; Zhang, Y; Qiu, XY; Wang, XW, " First-principles study on the electronic structures and optical properties of Cu, Fe doped LiNbO3 crystals", ACTA PHYSICA SINICA, Vol 65, Issue 1, Article No. 14212. (Details and Link to paper)

  • 2016 Pan, Y; Lin, YH; Xue, Q; Ren, CQ; Wang, H, " Relationship between Si concentration and mechanical properties of Nb-Si compounds: A first-principles study", MATERIALS & DESIGN, Vol 89, Page 676-683. (Details and Link to paper) [Cited 6 times]

  • 2016 Yang, J; Shahid, M; Zhao, M; Ren, XR; Feng, J; Pan, W, " The pressure dependence of physical properties of La2Zr2O7: First-principles calculations and Quasi-harmonic Debye approximation", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 654, Page 435-440. (Details and Link to paper)

  • 2016 Li, R; Liu, YS; Li, ZQ; Shen, JP; Yang, YT; Cui, XD; Yang, GC, " Bottom-Up Fabrication of Single-Layered Nitrogen-Doped Graphene Quantum Dots through Intermolecular Carbonization Arrayed in a 2D Plane", CHEMISTRY-A EUROPEAN JOURNAL, Vol 22, Issue 1, Page 272-278. (Details and Link to paper) [Cited 4 times]

  • 2016 Ren, NN; Zhang, JX, " Site preference and alloying effect of tungsten in the mu phase of Co7Mo6", PHILOSOPHICAL MAGAZINE LETTERS, Vol 96, Issue 1, Page 1-8. (Details and Link to paper)

  • 2016 Shirasawa, N; Takigawa, Y; Uesugi, T; Higashi, K, " Calculation of alloying effect on formation enthalpy of TiCu intermetallics from first-principles calculations for designing Ti-Cu-system metallic glasses", PHILOSOPHICAL MAGAZINE LETTERS, Vol 96, Issue 1, Page 27-34. (Details and Link to paper)

  • 2016 Lakel, S; Ibrir, M; Guibadj, A, " Structural and elastic properties of BiOCu1-xS with Cu vacancies", MATERIALS TODAY-PROCEEDINGS, Vol 3, Issue 9, Page 2877-2882. (Details)

  • 2016 Zhao, H; Zhao, Y, " Ferromagnetism driven by fluorine interstitials in MgO: A first-principles prediction", CONTROL AND MATERIALS (ICMCM 2016), Vol 104, Page 762-766. (Details)

  • 2016 Xu, Z; Li, YP; Liu, ZT, " First-principles calculations of structural, electronic, and thermodynamic properties of monolayer Si1-xGexC sheet", RSC ADVANCES, Vol 6, Issue 115, Page 113903-113910. (Details and Link to paper)

  • 2016 Lu, S; Li, C; Zhao, YF; Li, HH; Gong, YY; Niu, LY; Liu, XJ; Wang, T, " The effects of nonmetal dopants on the electronic, optical, and catalytic performances of monolayer WSe2 by a first-principles study", RSC ADVANCES, Vol 6, Issue 115, Page 114109-114122. (Details and Link to paper)

  • 2016 Li, J; Peng, CG; Zhao, JS; Chen, L; Luo, X, " Theoretical Investigations on Phase Stability of Tetragonal and Cubic Ga3Zr under High Pressure", MECHANICAL, INFORMATION AND MANAGEMENT SOCIETY (EMIM), Vol 40, Page 1613-1618. (Details)

  • 2016 Zhang, YZ; Song, SP; Zhou, HR; Wan, T; Li, PY; Wu, R, " First-Principles Study on Electronic Structures of Rich-Ni Al-based Quasicrystals Cluster", AND ENGINEERING (ICMSE 2016), Vol 101, Page 452-457. (Details)

  • 2016 Lei, XW; Yue, CY; Wei, JC; Li, RQ; Li, Y; Mi, FQ, " Transition metal complex directed lead bromides with tunable structures and visible light driven photocatalytic properties", DALTON TRANSACTIONS, Vol 45, Issue 48, Page 19389-19398. (Details and Link to paper)

  • 2016 Gowda, V; Laitinen, RS; Telkki, VV; Larsson, AC; Antzutkin, ON; Lantto, P, " DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(III) complex with dithiocarbamate and phenanthroline", DALTON TRANSACTIONS, Vol 45, Issue 48, Page 19473-19484. (Details and Link to paper)

  • 2016 Wang, XC; Zhao, ZY; Wu, QS; Li, YY; Wang, YH, " Synthesis, structure and photoluminescence properties of Ca2LuHf2(AlO4)(3): Ce3+, a novel garnet-based cyan light-emitting phosphor", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 48, Page 11396-11403. (Details and Link to paper)

  • 2016 Yang, LM; Fang, GY; Ma, J; Pushpa, R; Ganz, E, " Halogenated MOF-5 variants show new configuration, tunable band gaps and enhanced optical response in the visible and near infrared", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 47, Page 32319-32330. (Details and Link to paper)

  • 2016 Yang, Q; Huang, YP; Meng, RS; Chen, XP, " Adsorption of CO2 and CO gas on impurity decorated phosphorenes: A first-principles study", (ICEPT) Page 749-752. (Details)

  • 2016 Mutailipu, M; Li, Z; Zhang, M; Hou, DW; Yang, ZH; Zhang, BB; Wu, HP; Pan, SL, " The mechanism of large second harmonic generation enhancement activated by Zn2+ substitution", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 48, Page 32931-32936. (Details and Link to paper)

  • 2016 Shen, KS; Jia, GR; Zhang, XZ; Jiao, ZY, " The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1- (x))(4) alloys: density functional calculations", MOLECULAR PHYSICS, Vol 114, Issue 20, Page 2948-2957. (Details and Link to paper)

  • 2016 Chen, Y; Yao, ZJ; Zhang, PZ; Luo, XX; Zhang, ZL; Han, PD, " Elastic Constants and Properties of B2-type FeAl and Fe-Cr-Al Alloys from First-Principles Calculations", MATERIAL ENGINEERING (AME 2016), Vol 85, Page 380-386. (Details)

  • 2016 Li, J; Chen, L; Zhao, JS; Xu, JP; Luo, X, " Elastic properties and Debye Temperature of Tetragonal and Cubic Ga3Zr Under High Pressure: A First-Principles Investigation", MATERIAL ENGINEERING (AME 2016), Vol 85, Page 1008-1015. (Details)

  • 2016 Zhao, H; Zhao, Y; Zhang, YN; Han, Q, " First-principles studies on magnetic properties of freestanding CrB2 films", MECHANICAL ENGINEERING AND INDUSTRIAL INFORMATICS (AMEII 2016), Vol 73, Page 661-668. (Details)

  • 2016 Wang, SJ; Shi, XB; Li, JM, " Ferromagnetism properties of Er-doped ZnO: a GGA plus U study", RSC ADVANCES, Vol 6, Issue 109, Page 107865-107870. (Details and Link to paper)

  • 2016 Guo, RK; Liu, GD; Wang, XT; Rozale, H; Wang, LY; Khenata, R; Wu, ZM; Dai, XF, " First-principles study on quaternary Heusler compounds ZrFeVZ (Z = Al, Ga, In) with large spin flip gap", RSC ADVANCES, Vol 6, Issue 111, Page 109394-109400. (Details and Link to paper)

  • 2016 Zhao, YF; Liu, ZX; Yang, HY; Li, TB; Yang, P, " Approach using the electrical structure and optical properties of aluminium-doped zinc oxide for solar cells", RSC ADVANCES, Vol 6, Issue 112, Page 110943-110950. (Details and Link to paper)

  • 2016 Kong, YK; Liu, L; Xia, SH, " Research on electronic structure and optical properties of Ga(0.75)A(10.25)N with vacancy defects", OPTIK, Vol 127, Issue 20, Page 8662-8669. (Details and Link to paper)

  • 2016 Li, RY; Duan, YH, " Structural and anisotropic elastic properties of hexagonal MP (M = Ti, Zr, Hf) monophosphides determined by first-principles calculations", PHILOSOPHICAL MAGAZINE, Vol 96, Issue 35, Page 3654-3670. (Details and Link to paper)

  • 2016 Yahya, N; Irfan, M; Shafie, A; Soleimani, H; Alqasem, B; Rehman, ZU; Qureshi, S, " DFT Study of Gases Adsorption on Sharp Tip Nano-Catalysts Surface for Green Fertilizer Synthesis", Applied Sciences 2016 (ICFAS2016), Vol1787,. (Details and Link to paper)

  • 2016 Li, CM; Cheng, NP; Chen, ZQ; Li, X; Xie, ZJ; He, H, " Electric field-induced aging phase transformation in Al-Zn-Mg-Cu alloys: a first-principles study", Information Technology (ICMIT), Vol 49, Page 511-518. (Details)

  • 2016 Zhao, S; Li, JH; Liu, BX, " The optimized composition of Mg-Al-Cu metallic glass investigated by thermodynamic calculations and an atomistic approach", RSC ADVANCES, Vol 6, Issue 104, Page 102329-102335. (Details and Link to paper)

  • 2016 Su, J; Feng, LP; Zeng, W; Liu, ZT, " Designing high performance metal-mMoS(2) interfaces by two-dimensional insertions with suitable thickness", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 45, Page 31092-31100. (Details and Link to paper)

  • 2016 Wang, HY; Xue, XN; Xu, XY; Wang, C; Lei-Chen; Jiang, QC, " Effects of doping atoms (Sb, Te, Sn, P and Bi) on the equilibrium shape of Mg2Si from first-principles calculations", CRYSTENGCOMM, Vol 18, Issue 44, Page 8599-8607. (Details and Link to paper)

  • 2016 Wang, YS; Yan, ZX; Zhang, SH, " The Study of Coordination Adsorption Effect that CO Adsorption on 4H-SiC (001) Surface about Different Placement Angles", INDUSTRIAL APPLICATION, AMTIA 2016 Page 11-16. (Details)

  • 2016 Zhao, RQ; Liu, X; Zhou, J; Xiao, H; Wang, P; Zhang, XY, " Incorporation of manganese complexes into thioarsenates(V), displaying a new structural motif", JOURNAL OF COORDINATION CHEMISTRY, Vol 69, Issue 24, Page 3726-3734. (Details and Link to paper)

  • 2016 Mitra, A; Howli, P; Sen, D; Das, B; Chattopadhyay, KK, " Cu2O/g-C3N4 nanocomposites: an insight into the band structure tuning and catalytic efficiencies", NANOSCALE, Vol 8, Issue 45, Page 19099-19109. (Details and Link to paper)

  • 2016 Luo, YT; Chen, ZQ, " Elasticity and Anisotropy of Titanium Oxide TixOy", 2016), Vol 67,. (Details and Link to paper)

  • 2016 Tu, H; Xu, LL; Mou, FZ; Guan, JG, " Highly active Ta2O5 microcubic single crystals: facet energy calculation, facile fabrication and enhanced photocatalytic activity of hydrogen production", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 42, Page 16562-16568. (Details and Link to paper)

  • 2016 Li, XB; Sun, SC; Zhang, JJ; Luo, K; Gao, P; Wu, TT; Du, SY; Wang, Y; Zhou, XM; Sha, LN; Yang, YR; Yang, PP; Wang, YB; Chen, YJ, " Hybridization of inorganic CoB noncrystal with graphene and its Kubas-enhanced hydrogen adsorption at room temperature", RSC ADVANCES, Vol 6, Issue 96, Page 93238-93244. (Details and Link to paper)

  • 2016 Lee, S; Hanif, Z; Seo, K; Lim, T; Shin, HM; Park, S; Kim, SH; Kwak, SK; Hong, S; Yoon, MH; Ju, S, " Hydrogen production based on a photoactivated nanowire-forest", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 39, Page 14988-14995. (Details and Link to paper)

  • 2016 Rao, EN; Vaitheeswaran, G; Reshak, AH; Auluck, S, " Effect of lead and caesium on the mechanical, vibrational and thermodynamic properties of hexagonal fluorocarbonates: a comparative first principles study", RSC ADVANCES, Vol 6, Issue 102, Page 99885-99897. (Details and Link to paper)

  • 2016 Martineau, C; Allix, M; Suchomel, MR; Porcher, F; Vivet, F; Legein, C; Body, M; Massiot, D; Taulelle, F; Fayon, F, " Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations", DALTON TRANSACTIONS, Vol 45, Issue 39, Page 15565-15574. (Details and Link to paper)

  • 2016 Lu, S; Chen, ZW; Li, C; Li, HH; Zhao, YF; Gong, YY; Niu, LY; Liu, XJ; Wang, T; Sun, CQ, " Adjustable electronic performances and redox ability of a g-C3N4 monolayer by adsorbing nonmetal solute ions: a first principles study", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 38, Page 14827-14838. (Details and Link to paper) [Cited 3 times]

  • 2016 Duan, YP; Liu, J; Zhang, YH; Wang, TM, " First-principles calculations of graphene-based polyaniline nano-hybrids for insight of electromagnetic properties and electronic structures", RSC ADVANCES, Vol 6, Issue 77, Page 73915-73923. (Details and Link to paper) [Cited 2 times]

  • 2016 Bai, WF; Shen, B; Zhai, JW; Liu, F; Li, P; Liu, BH; Zhang, Y, " Phase evolution and correlation between tolerance factor and electromechanical properties in BNT-based ternary perovskite compounds with calculated end-member Bi(Me0.5Ti0.5)O-3 (Me = Zn, Mg, Ni, Co)", DALTON TRANSACTIONS, Vol 45, Issue 36, Page 14141-14153. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, XT; Cheng, ZX; Wang, JL; Liu, GD, " A full spectrum of spintronic properties demonstrated by a C1(b)-type Heusler compound Mn2Sn subjected to strain engineering", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 36, Page 8535-8544. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhao, CY; Wang, XY; Peng, JY, " Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations", RSC ADVANCES, Vol 6, Issue 81, Page 78028-78035. (Details and Link to paper)

  • 2016 Li, Y; Zhang, YX; Li, SM; Wu, JM; Ding, YP; Zhang, RZ, " Microscopic Mechanism of Tin-Cobalt Alloy Negative Material During Li-Absorption", 3RD INTERNATIONAL CONFERENCE ON APPLIED ENGINEERING, Vol 51, Page 301-306. (Details and Link to paper)

  • 2016 Sun, L; Zhang, S; Chen, SP; Yin, B; Sun, YC; Wang, ZX; Ouyang, ZW; Ren, JL; Wang, WY; Wei, Q; Xie, G; Gao, SL, " A two-dimensional cobalt(II) network with a remarkable positive axial anisotropy parameter exhibiting field-induced single-ion magnet behavior", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 33, Page 7798-7808. (Details and Link to paper)

  • 2016 Chen, CB; Xu, Y; Wang, SH; Liu, WQ; Sun, XP; Li, HJ; Tian, FB; Cui, T, " Pressure-induced formation of hydrogen bonds in KNH2 studied by first principles", RSC ADVANCES, Vol 6, Issue 82, Page 78678-78683. (Details and Link to paper)

  • 2016 Chen, XP; Jiang, JK; Liang, QH; Meng, RS; Tan, CJ; Yang, Q; Zhang, SL; Zeng, HB, " Tunable electronic structure and enhanced optical properties in quasi-metallic hydrogenated/fluorinated SiC heterobilayer", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 31, Page 7406-7414. (Details and Link to paper) [Cited 4 times]

  • 2016 Liu, XT; Long, PQ; Sun, ZH; Yi, ZG, " Optical, electrical and photoelectric properties of layered-perovskite ferroelectric Bi2WO6 crystals", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 32, Page 7563-7570. (Details and Link to paper)

  • 2016 Li, Q; Ma, Y; Qi, H; Mo, ZS; Zhang, XT; Song, LJ, " Impact of surface arrangement and composition on ethylene adsorption over Pd-Ag surface alloys: a computational study", RSC ADVANCES, Vol 6, Issue 75, Page 70932-70942. (Details and Link to paper)

  • 2016 Guo, FD; Wu, JY; Liu, S; Zhan, YZ, " The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations", Advances in Condensed Matter Physics Article No. 2536945. (Details and Link to paper)

  • 2016 Zhou, J; Tan, XF; Hu, FL; Zou, HH; Paz, FAA; Fu, LS; Zhao, RQ, " A 3-D net based on weak metallophilic (Cu center dot center dot center dot Cu) interactions", DALTON TRANSACTIONS, Vol 45, Issue 28, Page 11292-11296. (Details and Link to paper)

  • 2016 Lu, Y; Zhao, HL; Chang, XW; Du, XF; Li, K; Ma, YH; Yi, S; Du, ZH; Zheng, K; Swierczek, K, " Novel cobalt-free BaFe1-xGdxO3-delta perovskite membranes for oxygen separation", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 27, Page 10454-10466. (Details and Link to paper) [Cited 2 times]

  • 2016 Yang, ST; Hu, NW; Gou, XQ; Wang, CL; Zhu, XL; Duan, WS; Yang, L, " Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations", RSC ADVANCES, Vol 6, Issue 64, Page 59875-59881. (Details and Link to paper)

  • 2016 Gao, HT; Lu, BC; Li, DY; Guo, FJ; Dai, DM; Si, CD; Liu, GJ; Zhao, X, " Photoactivity and electronic properties of graphene-like materials and TiO2 composites using first-principles calculations", RSC ADVANCES, Vol 6, Issue 70, Page 65315-65321. (Details and Link to paper)

  • 2016 Wang, XT; Cheng, ZX; Wang, JL; Wang, LY; Yu, ZY; Fang, CS; Yang, JT; Liu, GD, " Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga)", RSC ADVANCES, Vol 6, Issue 62, Page S7041-S7047. (Details and Link to paper) [Cited 5 times]

  • 2016 Furukawa, S; Takahashi, K; Komatsu, T, " Well-structured bimetallic surface capable of molecular recognition for chemoselective nitroarene hydrogenation", CHEMICAL SCIENCE, Vol 7, Issue 7, Page 4476-4484. (Details and Link to paper) [Cited 8 times]

  • 2016 Chen, XP; Yang, Q; Meng, RS; Jiang, JK; Liang, QH; Tan, CJ; Sun, X, " The electronic and optical properties of novel germanene and antimonene heterostructures", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 23, Page 5434-5441. (Details and Link to paper) [Cited 13 times]

  • 2016 Bai, LN; Yin, HT; Zhang, XT, " Energy storage performance of Vn+1Cn monolayer as electrode material studied by first-principles calculations", RSC ADVANCES, Vol 6, Issue 60, Page 54999-55006. (Details and Link to paper)

  • 2016 Jiang, JZ, " Improving the surface-enhanced Raman scattering activity of carbon nitride by two-step calcining", RSC ADVANCES, Vol 6, Issue 53, Page 47368-47372. (Details and Link to paper)

  • 2016 Wu, Q; Li, CL; Tan, LH; Hang, ZS; Zhu, WH, " Comparative DFT and DFT-D studies on structural, electronic, vibrational and absorption properties of crystalline ammonium perchlorate", RSC ADVANCES, Vol 6, Issue 54, Page 48489-48497. (Details and Link to paper) [Cited 2 times]

  • 2016 Xu, YY; Li, DX; Xing, JC, " Absorption behavior of small biomolecules on carbon nanotube by density functional theory", INTEGRATED FERROELECTRICS, Vol 169, Issue 1, Page 58-63. (Details and Link to paper)

  • 2016 Muhammad, ID; Awang, M, " Modeling the Bending Behavior of Single-walled Cubic Zirconia Nanotubes", JOURNAL OF NANO RESEARCH, Vol 38, Page 88-+. (Details and Link to paper)

  • 2016 Shu, SL; Tong, CZ; Qiu, F; Zou, Q; Jiang, QC, " Effects of ternary elements on the ductility of TiAl", CANADIAN METALLURGICAL QUARTERLY, Vol 55, Issue 2, Page 156-160. (Details and Link to paper)

  • 2016 Li, YF; Xiao, B; Sun, L; Gao, YM; Cheng, YH, " Phonon optics, thermal expansion tensor, thermodynamic and chemical bonding properties of Al4SiC4 and Al4Si2C5: a first-principles study", RSC ADVANCES, Vol 6, Issue 49, Page 43191-43204. (Details and Link to paper) [Cited 3 times]

  • 2016 Jiang, F; Pang, ZY; Yuan, HM; Wei, ZX; Xie, WF; Wu, ZY; Han, SH, " Room temperature ferromagnetic properties of dysprosium-doped tris(8-hydroxyquinoline) aluminum: experimental and theoretical investigation", RSC ADVANCES, Vol 6, Issue 49, Page 43780-43785. (Details and Link to paper)

  • 2016 He, TW; Jiang, YH; Zhou, R; Feng, J, " Point defect interactions in iron lattice: a first-principles study", RSC ADVANCES, Vol 6, Issue 51, Page 45250-45258. (Details and Link to paper) [Cited 2 times]

  • 2016 Ren, JY; Zhang, XZ; Zhang, XT; Cheng, R; Guo, JY; Zhang, XY; Yu, FP; Huang, BB; Guo, SY, " Crystal growth, experimental and theoretical studies on the electronic structure of CNGS and Nd:CNGS", CRYSTENGCOMM, Vol 18, Issue 19, Page 3481-3487. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhao, J; Li, YL; Ma, J, " Quantum spin Hall insulators in functionalized arsenene (AsX, X = F, OH and CH3) monolayers with pronounced light absorption", NANOSCALE, Vol 8, Issue 18, Page 9657-9666. (Details and Link to paper) [Cited 5 times]

  • 2016 Zhao, D; Ma, FX; Zhang, RJ; Li, FF; Zhang, L; Yang, J; Fan, YC; Xin, X, " Structure modulation, band structure, density of states and luminescent properties of columbite-type ZnNb2O6", CRYSTENGCOMM, Vol 18, Issue 16, Page 2929-2936. (Details and Link to paper) [Cited 4 times]

  • 2016 Hou, DW; Lei, BH; Pan, SL; Zhang, BB; Yang, ZH, " Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials", RSC ADVANCES, Vol 6, Issue 46, Page 39534-39540. (Details and Link to paper)

  • 2016 Zhang, SY; Xiang, HP; Guo, WB; Tang, YY; Cui, MY; He, ZZ, " Synthesis, characterization, and mechanism analysis of S=2 quasi-one-dimensional ferromagnetic semiconductor Pb2Mn(VO4)(2)(OH)", DALTON TRANSACTIONS, Vol 45, Issue 16, Page 7022-7027. (Details and Link to paper)

  • 2016 Roy, R; Thapa, R; Kumar, GS; Mazumder, N; Sen, D; Sinthika, S; Das, NS; Chattopadhyay, KK, " Colossal magnetoresistance in amino-functionalized graphene quantum dots at room temperature: manifestation of weak anti-localization and doorway to spintronics", NANOSCALE, Vol 8, Issue 15, Page 8245-8254. (Details and Link to paper)

  • 2016 Zhao, RQ; Liu, X; Zhou, J; Xiao, HP; Zou, HH; Fu, LS; Tang, QL; Tan, XF, " The first examples of 1-D organic hybrid lanthanoid thioarsenates based on two [(AsS4)-S-V](3). linkage modest", DALTON TRANSACTIONS, Vol 45, Issue 14, Page 6015-6022. (Details and Link to paper) [Cited 3 times]

  • 2016 Li, A; Guo, L; An, X; Liu, N; Cao, Z; Li, W; Zheng, X; Shi, Y; Guo, J; Xi, Y, " The catalytic mechanism of CO oxidation in AlAu6 clusters determined by density functional theory", JOURNAL OF STRUCTURAL CHEMISTRY, Vol 57, Issue 1, Page 54-64. (Details and Link to paper)

  • 2016 Lu, Y; Li, X; Dong, Y; Ma, ZZ; Hou, TX; Jiao, D; Guo, QL; Guan, L; Teng, F, " Influence of Ca2+, Ba2+ ions on the structure and luminescent properties of Ce3+ doped strontium chlorine aluminate blue phosphor", OPTIK, Vol 127, Issue 11, Page 4625-4629. (Details and Link to paper)

  • 2016 Wu, AL; Qiao, Y; Lv, FZ, " Study on the Electronic Structures of ZnS and Ag-doped ZnS from Density Functional Theory", MEASUREMENT AND INTELLIGENT MATERIALS, Vol 43, Page 920-924. (Details)

  • 2016 Tan, XF; Liu, X; Zhou, J; Zhu, LG; Zhao, RQ; Huang, Q, " Two Quaternary Copper Thiostannates with Lanthanum(III) Complexes", JOURNAL OF CLUSTER SCIENCE, Vol 27, Issue 1, Page 257-265. (Details and Link to paper) [Cited 3 times]

  • 2016 Feng, LP; Jiang, WZ; Su, J; Zhou, LQ; Liu, ZT, " Performance of field-effect transistors based on NbxW1-xS2 monolayers", NANOSCALE, Vol 8, Issue 12, Page 6507-6513. (Details and Link to paper) [Cited 5 times]

  • 2016 Khordad, R; Bahramiyan, H, " Strain Effect on the Absorption Threshold Energy of Silicon Circular Nanowires", COMMUNICATIONS IN THEORETICAL PHYSICS, Vol 65, Issue 1, Page 87-91. (Details)

  • 2016 Reinsch, H; Pillai, RS; Siegel, R; Senker, J; Lieb, A; Maurin, G; Stock, N, " Structure and properties of Al-MIL-53-ADP, a breathing MOF based on the aliphatic linker molecule adipic acid", DALTON TRANSACTIONS, Vol 45, Issue 10, Page 4179-4186. (Details and Link to paper) [Cited 5 times]

  • 2016 Li, J; Ma, ZJ; He, C; Li, QH; Wu, KC, " An effective strategy to achieve deeper coherent light for LiB3O5", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 10, Page 1926-1934. (Details and Link to paper) [Cited 7 times]

  • 2016 Lakel, S; Okbi, F; Meradji, H, " Optical and electronic properties of BxAl1-xP alloys: A first principles study", OPTIK, Vol 127, Issue 8, Page 3755-3761. (Details and Link to paper)

  • 2016 Yan, D; Hu, CL; Mao, JG, " A(2)SbB(3)O(8) (A = Na, K, Rb) and beta-RbSbB2O6: two types of alkali boroantimonates with 3D anionic architectures composed of SbO6 octahedra and borate groups", CRYSTENGCOMM, Vol 18, Issue 9, Page 1655-1664. (Details and Link to paper) [Cited 3 times]

  • 2016 Wei, N; Wang, XF; Zuo, XZ, " The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation", INTERNATIONAL JOURNAL OF MODERN PHYSICS C, Vol 27, Issue 1, Article No. 1650001. (Details and Link to paper)

  • 2016 Elhamra, F; Lakel, S; Meradji, H, " Pressure effect on the structural, electronic, optical and elastic properties of Zn0.75Be0.25O from first-principles calculations", OPTIK, Vol 127, Issue 4, Page 1754-1761. (Details and Link to paper)

  • 2016 Jin, Z; Qiao, LP; Guo, C; He, ZL; Liu, LD; Rong, M, " First-priniciple study of electrical and optical properties of (Al,Sn) co-doped ZnO", OPTIK, Vol 127, Issue 4, Page 1988-1992. (Details and Link to paper)

  • 2016 Wang, J; Wu, BJ; Zhang, GZ; Tian, LH; Gu, GR; Gao, CX, " Pressure induced semiconductor-metal phase transition in GaAs: experimental and theoretical approaches", RSC ADVANCES, Vol 6, Issue 12, Page 10144-10149. (Details and Link to paper) [Cited 2 times]

  • 2016 Xie, MQ; Zhang, SL; Cai, B; Zou, YS; Zeng, HB, " N- and p-type doping of antimonene", RSC ADVANCES, Vol 6, Issue 18, Page 14620-14625. (Details and Link to paper) [Cited 5 times]

  • 2016 Chen, LM; Liu, CS; Fang, HN; Xie, QY; Kong, CK; Ji, GH; Xiang, ZY, " Periodic density functional theory study of the high-pressure behavior of crystalline L-serine-L-ascorbic acid", JOURNAL OF MOLECULAR MODELING, Vol 22, Issue 1, Article No. 19. (Details and Link to paper) [Cited 3 times]

  • 2016 Qian, W; Zhang, WB; Zong, HH; Gao, GF; Zhou, Y; Zhang, CY, " Vibrational properties, phonon spectrum and related thermal parameters of beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study", JOURNAL OF MOLECULAR MODELING, Vol 22, Issue 1, Article No. 9. (Details and Link to paper)

  • 2016 Wang, H; Lang, XF; Hao, R; Guo, L; Li, JH; Wang, LH; Han, XD, " Facet-defined AgCl nanocrystals with surface-electronic-structure-dominated photoreactivities", NANO ENERGY, Vol 19, Page 8-16. (Details and Link to paper) [Cited 10 times]

  • 2016 Li, YG; Li, F; Li, X; Song, H; Lou, ZR; Ye, ZZ; Zhu, LP, " Ultrahigh efficient water oxidation under visible light: Using Fe dopants to integrate nanostructure and cocatalyst in LaTiO2N system", NANO ENERGY, Vol 19, Page 437-445. (Details and Link to paper) [Cited 2 times]

  • 2016 Shen, T; Hu, C; Dai, HL; Yang, WL; Liu, HC; Tan, CL; Wei, XL, " First principles calculations of magnetic, electronic and optical properties of (Mn-Fe) co-doped SrTiO3", OPTIK, Vol 127, Issue 5, Page 3055-3058. (Details and Link to paper)

  • 2016 Bhowmick, P; Banerjee, D; Santra, S; Sen, D; Das, B; Chattopadhyay, KK, " Amorphous carbon nanotubes as potent sorbents for removal of a phenolic derivative compound and arsenic: theoretical support of experimental findings", RSC ADVANCES, Vol 6, Issue 11, Page 8913-8922. (Details and Link to paper) [Cited 2 times]

  • 2016 Sun, HM; Yang, XJ; Zhao, LJ; Li, Y; Zhang, JM; Tang, L; Zou, YN; Dong, C; Lian, JS; Jiang, Q, " Nanostructured CoxNi1-x bimetallic alloys for high efficient and ultrafast adsorption: experiments and first-principles calculations", RSC ADVANCES, Vol 6, Issue 11, Page 9209-9220. (Details and Link to paper) [Cited 3 times]

  • 2016 Wang, WP; Liu, FS; Liu, QJ; Liu, ZT, " First principle calculations of solid nitrobenzene under high pressure", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1075, Page 98-103. (Details and Link to paper) [Cited 4 times]

  • 2016 Li, H; Shang, J; Shi, JG; Zhao, K; Zhang, LZ, " Facet-dependent solar ammonia synthesis of BiOCl nanosheets via a proton-assisted electron transfer pathway", NANOSCALE, Vol 8, Issue 4, Page 1986-1993. (Details and Link to paper) [Cited 11 times]

  • 2016 Guo, J; Chang, BK; Wang, HG; Wang, MS, " Near-infrared photocathode In053Ga0.47As doped with zinc: A first principle study", OPTIK, Vol 127, Issue 3, Page 1268-1271. (Details and Link to paper)

  • 2016 Lei, XW; Yue, CY; Feng, LJ; Han, YF; Meng, RR; Yang, JT; Ding, H; Gao, CS; Wang, CY, " Syntheses, crystal structures and photocatalytic properties of four hybrid iodoargentates with zero- and two-dimensional structures", CRYSTENGCOMM, Vol 18, Issue 3, Page 427-436. (Details and Link to paper) [Cited 13 times]

  • 2016 Gao, EQ; Huang, FX; Chen, ZQ; Wang, LL; Zhang, ZC, " First-principles investigation of mechanical and electronic properties of LaAg5 Laves phase under pressure", JOURNAL OF RARE EARTHS, Vol 34, Issue 1, Page 105-112. (Details and Link to paper)

  • 2016 Hu, JF; Feng, L; Zhang, WX; Li, Y; Lu, YX, " Detection of DNA Bases Using Fe Atoms and Graphene", CHINESE PHYSICS LETTERS, Vol 33, Issue 1, Article No. 17901. (Details and Link to paper)

  • 2016 Xu, B; Wang, YS; Song, NH; Zhang, J; Li, M; Yi, L, " Sc-Decorated WS2 Nanoribbons as Hydrogen Storage Media", CHINESE PHYSICS LETTERS, Vol 33, Issue 1, Article No. 16802. (Details and Link to paper)

  • 2016 Li, GF; Zheng, HZ; Shu, XY; Peng, P, " Structural Stability of Characteristic Interface for NiTi/Nb Nanowire: First-Principle Study", METALS AND MATERIALS INTERNATIONAL, Vol 22, Issue 1, Page 69-74. (Details and Link to paper)

  • 2016 Tan, Y; Zheng, HZ; Li, GF; Xiong, LL; Peng, P, " Cohesive Mechanism of the FeCr/Ni Interface: A First-Principles Study", METALS AND MATERIALS INTERNATIONAL, Vol 22, Issue 1, Page 75-80. (Details and Link to paper)

  • 2016 Dong, HK; Li, MB; Qi, GQ; Xiu, XM; Shi, LB, " The structural phase transition and phase stability of TiO2 (P42/nmc) under high pressure from first-principles calculations", PHYSICA SCRIPTA, Vol 91, Issue 1, Article No. 15701. (Details and Link to paper)

  • 2016 Wang, F; Cao, K; Wu, Y; Zhang, KH; Zhou, Y, " Interfacial properties of the enhanced visible-light plasmonic Ag/Bi2WO6(001) nanocompo site", APPLIED SURFACE SCIENCE, Vol 360, Page 1075-1079. (Details and Link to paper) [Cited 3 times]

  • 2016 Brauniger, T; Hofmann, AJ; Moudrakovski, IL; Hoch, C; Schnick, W, " A Sc-45-NMR and DFT calculation study of crystalline scandium compounds", SOLID STATE SCIENCES, Vol 51, Page 1-7. (Details and Link to paper)

  • 2016 Setlur, AA; Porob, DG; Happek, U; Brikd, MG, " Inhomogenous Broadening, Charge Compensation, and Luminescence Quenching in Ce3+-Doped Sr3AlO4F Phosphors", ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, Vol 5, Issue 1, Page R3089-R3095. (Details and Link to paper)

  • 2016 Lu, PX; Wang, XM, " First-principles Calculation of Silicon Nanowire", ADVANCED MATERIAL ENGINEERING (AME 2015) Page 3-13. (Details)

  • 2016 Cao, Y; Zhu, PX; Zhu, JC; Liu, Y, " First-principles study of NiAl alloyed with Co", COMPUTATIONAL MATERIALS SCIENCE, Vol 111, Page 34-40. (Details and Link to paper) [Cited 7 times]

  • 2016 Zhou, WL; Liu, T; Li, MC; Zhao, T; Duan, YH, " Adsorption of bromine on Mg(0001) surface from first-principles calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 111, Page 47-53. (Details and Link to paper)

  • 2016 Pan, Y; Lin, YH; Wang, H; Guo, JM; Singh, A; Fu, CY, " Interfacial stability, electronic structure and bond characteristics of Pt3Zr (111)/Pt(111) interfaces: A first-principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 111, Page 74-78. (Details and Link to paper) [Cited 2 times]

  • 2016 Kong, LJ; Liu, GH; Qiang, L, " Electronic and optical properties of O-doped monolayer MoS2", COMPUTATIONAL MATERIALS SCIENCE, Vol 111, Page 416-423. (Details and Link to paper) [Cited 3 times]

  • 2016 Yang, GS; Gong, PF; Lin, ZS; Ye, N, " AZn(2)BO(3)X(2)(A = K, Rb, NH4; X = Cl, Br): New Members of KBBF Family Exhibiting Large SHG Response and the Enhancement of Layer Interaction by Modified Structures", CHEMISTRY OF MATERIALS, Vol 28, Issue 24, Page 9122-9131. (Details and Link to paper) [Cited 2 times]

  • 2016 Miyazawa, N; Ishimoto, J; Hakamada, M; Mabuchi, M, " Mechanical characterization of nanoporous Au modified with self-assembled monolayers", APPLIED PHYSICS LETTERS, Vol 109, Issue 26, Article No. 261905. (Details and Link to paper)

  • 2016 Zhou, ML; Jiang, XX; Xia, MJ; Huang, HW; Lin, ZS; Yao, JY; Wu, YC, " A new congruent-melting double phosphate PbCd(PO3)(4) with photocatalytic activity", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 689, Page 599-605. (Details and Link to paper)

  • 2016 Jiang, YC; Liu, GZ; Gao, J; Wang, JF, " Anomalous transition of major charge carriers from holes to electrons observed in single-crystal films of tungsten", PHYSICAL REVIEW B, Vol 94, Issue 24, Article No. 245310. (Details and Link to paper)

  • 2016 Shyichuk, A; Moura, RT; Neto, ANC; Runowski, M; Zarad, MS; Szczeszak, A; Lis, S; Malta, OL, " Effects of Dopant Addition on Lattice and Luminescence Intensity Parameters of Eu(III)-Doped Lanthanum Orthovanadate", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 50, Page 28497-28508. (Details and Link to paper)

  • 2016 Nazarov, R; Majevadia, JS; Patel, M; Wenman, MR; Balint, DS; Neugebauer, J; Sutton, AP, " First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in alpha-zirconium", PHYSICAL REVIEW B, Vol 94, Issue 24, Article No. 241112. (Details and Link to paper)

  • 2016 Liu, LL; Yang, Y; Li, LP; Yang, ZH; Pan, SL, " Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence", DALTON TRANSACTIONS, Vol 45, Issue 47, Page 18977-18983. (Details and Link to paper)

  • 2016 Simmons, TJ; Mortimer, JC; Bernardinelli, OD; Poppler, AC; Brown, SP; Deazevedo, ER; Dupree, R; Dupree, P, " Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR", NATURE COMMUNICATIONS, Vol 7, Article No. 13902. (Details and Link to paper)

  • 2016 Zhou, ML; Xiao, K; Jiang, XX; Huang, HW; Lin, ZS; Yao, JY; Wu, YC, " Visible-Light-Responsive Chalcogenide Photocatalyst Ba2ZnSe3: Crystal and Electronic Structure, Thermal, Optical, and Photocatalytic Activity", INORGANIC CHEMISTRY, Vol 55, Issue 24, Page 12783-12790. (Details and Link to paper)

  • 2016 You, Y; Yan, JH; Yan, MF; Zhang, CS; Chen, HT; Wang, YX; Zhang, YX; Wang, CH, " La interactions with C and N in bcc Fe from first principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 688, Page 261-269. (Details and Link to paper)

  • 2016 Burr, PA; Middleburgh, SC; Grimes, RW, " Solubility and partitioning of impurities in Be alloys", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 688, Page 382-385. (Details and Link to paper)

  • 2016 Xu, WW; Horsfield, AP; Wearing, D; Lee, PD, " Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 688, Page 1233-1240. (Details and Link to paper)

  • 2016 Dreger, ZA; Stash, AI; Yu, ZG; Chen, YS; Tao, YC; Gupta, YM, " High-Pressure Structural Response of an Insensitive Energetic Crystal: 1,1-Diamino-2,2-dinitroethene (FOX-7)", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 48, Page 27600-27607. (Details and Link to paper)

  • 2016 Abudoureheman, M; Han, SJ; Lei, BH; Yang, ZH; Long, XF; Pan, SL, " KPb2(PO3)(5): a novel nonlinear optical lead polyphosphate with a short deep-UV cutoff edge", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 45, Page 10630-10637. (Details and Link to paper) [Cited 4 times]

  • 2016 Chen, DQ; Wan, ZY; Chen, X; Yuan, YJ; Zhong, JS, " Large-scale room-temperature synthesis and optical properties of perovskite-related Cs4PbBr6 fluorophores", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 45, Page 10646-10653. (Details and Link to paper) [Cited 6 times]

  • 2016 Reddy, GNM; Malon, M; Marsh, A; Nishiyama, Y; Brown, SP, " Fast Magic-Angle Spinning Three-Dimensional NMR Experiment for Simultaneously Probing H-H and N-H Proximities in Solids", ANALYTICAL CHEMISTRY, Vol 88, Issue 23, Page 11412-11419. (Details and Link to paper)

  • 2016 Li, Y; Ma, XJ; Liu, QJ; Liu, FS; Ma, HX; Kong, GX; Liu, ZT, " First-principles calculations of the structural, elastic and thermodynamic properties of tetragonal copper-titanium intermetallic compounds", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 687, Page 984-989. (Details and Link to paper)

  • 2016 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " Structural, Anisotropic and Thermodynamic Properties of Imm2-BCN", JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, Vol 31, Issue 6, Page 1272-1279. (Details and Link to paper)

  • 2016 Ma, SY; Zhang, JX, " Alloying effects of refractory elements in the dislocation of Ni-based single crystal superalloys", PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, Vol 26, Issue 6, Page 636-642. (Details and Link to paper)

  • 2016 Ghasemi, A; Kepaptsoglou, D; Figueroa, AI; Naydenov, GA; Hasnip, PJ; Probert, MIJ; Ramasse, Q; van der Laan, G; Hesjedal, T; Lazarov, VK, " Experimental and density functional study of Mn doped Bi2Te3 topological insulator", APL MATERIALS, Vol 4, Issue 12, Article No. 126103. (Details and Link to paper)

  • 2016 Mahammedi, NA; Ferhat, M; Belkada, R, " Prediction of indirect to direct band gap transition under tensile biaxial strain in type-I guest-free silicon clathrate Si-46: A first-principles approach", SUPERLATTICES AND MICROSTRUCTURES, Vol 100, Page 296-305. (Details and Link to paper)

  • 2016 Li, XN; Ao, ZM; Liu, JY; Sun, HQ; Rykov, AI; Wang, JH, " Topotactic Transformation of Metal-Organic Frameworks to Graphene-Encapsulated Transition-Metal Nitrides as Efficient Fenton-like Catalysts", ACS NANO, Vol 10, Issue 12, Page 11532-11540. (Details and Link to paper)

  • 2016 Tra, NT; Bosak, A; Bauer, JD; Luchitskaia, R; Refson, K; Milman, V; Winkler, B, " Lattice dynamics and elasticity of SrCO3", JOURNAL OF APPLIED CRYSTALLOGRAPHY, Vol 49, Page 1982-1990. (Details and Link to paper)

  • 2016 Chaitanya, K; Ju, XH, " Effect of pressure on crystal structure and charge transport properties of 2,6-diphenylanthracene", JOURNAL OF MATERIALS RESEARCH, Vol 31, Issue 23, Page 3731-3744. (Details and Link to paper)

  • 2016 Meng, RS; Jiang, JK; Liang, QH; Yang, Q; Tan, CJ; Sun, X; Chen, XP, " Design of graphene-like gallium nitride and WS2/WSe2 nanocomposites for photocatalyst applications", SCIENCE CHINA-MATERIALS, Vol 59, Issue 12, Page 1027-1036. (Details and Link to paper)

  • 2016 Miyamoto, A; Inaba, K; Ishizawa, Y; Sato, M; Komuro, R; Sato, M; Sato, R; Bonnaud, P; Miura, R; Suzuki, A; Miyamoto, N; Hatakeyama, N; Hariyama, M, " Multiscale, Multiphysics Computational Chemistry Methods Based on Artificial Intelligence Integrated Ultra-Accelerated Quantum Molecular Dynamics for the Application to Automotive Emission Control", SAE INTERNATIONAL JOURNAL OF ENGINES, Vol 9, Issue 4, Page 2434-2441. (Details and Link to paper)

  • 2016 Khalil, RMA, " Structural and dynamical properties of graphite by incorporating dispersion correction: An ab-initio study", CHINESE JOURNAL OF PHYSICS, Vol 54, Issue 6, Page 890-894. (Details and Link to paper)

  • 2016 Ren, Z; Zhao, YM; Jiao, J; Zheng, N; Liu, HY; Li, ST, " Influence of L2 B-1 Disorder on the Spin-Gapless Semiconductor Character in Quaternary Heusler Alloys CoFeMnSi and CoFeVSi", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 29, Issue 12, Page 3181-3186. (Details and Link to paper)

  • 2016 Hou, JG; Cao, SY; Wu, YZ; Liang, F; Ye, L; Lin, ZS; Sun, LC, " Perovskite-based nanocubes with simultaneously improved visible-light absorption and charge separation enabling efficient photocatalytic CO2 reduction", NANO ENERGY, Vol 30, Page 59-68. (Details and Link to paper) [Cited 3 times]

  • 2016 Zhao, ZY; Yang, W; Yang, PZ, " Electronic structure of O-doped SiGe calculated by DFT plus U method", CHINESE PHYSICS B, Vol 25, Issue 12, Article No. 127101. (Details and Link to paper)

  • 2016 Walker, CGH; Frank, L; Mullerova, I, " Simulations and measurements in scanning electron microscopes at low electron energy", SCANNING, Vol 38, Issue 6, Page 802-818. (Details and Link to paper)

  • 2016 Veinberg, SL; Friedl, ZW; Lindquist, AW; Kispal, B; Harris, KJ; O'Dell, LA; Schurko, RW, " N-14 Solid-State NMR Spectroscopy of Amino Acids", CHEMPHYSCHEM, Vol 17, Issue 23, Page 4011-4027. (Details and Link to paper)

  • 2016 Partes, C; Bodach, A; Alig, E; Fink, L, " Syntheses and structures of two [Au(I) PPh3] - complexes with 2-aceneoxazolethiolates as ligands", ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, Vol 231, Issue 12, Page 709-714. (Details and Link to paper)

  • 2016 Hedgeland, H; Sacchi, M; Singh, P; McIntosh, AJ; Jardine, AP; Alexandrowicz, G; Ward, DJ; Jenkins, SJ; Allison, W; Ellis, J, " Mass Transport in Surface Diffusion of van der Waals Bonded Systems: Boosted by Rotations?", Journal of Physical Chemistry Letters, Vol 7, Issue 23, Page 4819-4824. (Details and Link to paper)

  • 2016 Xu, J; Gu, QF; Li, Q; Lu, HS, " Influence of Ti and La Additions on the Formation of Intermetallic Compounds in the Al-Zn-Si Bath", MATERIALS SCIENCE Issue 12, Page 6542-6554. (Details and Link to paper)

  • 2016 Jing, Q; Yang, G; Hou, J; Sun, MZ; Cao, HB, " Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis", JOURNAL OF SOLID STATE CHEMISTRY, Vol 244, Page 69-74. (Details and Link to paper)

  • 2016 Murshed, MM; Zhao, P; Fischer, M; Huq, A; Alekseev, EV; Gesing, TM, " Thermal expansion modeling of framework-type Na[AsW2O9] and K[AsW2O9]", MATERIALS RESEARCH BULLETIN, Vol 84, Page 273-282. (Details and Link to paper)

  • 2016 Feng, L; Feng, X; Liu, EK; Wang, WH; Wu, GH; Hu, JF; Zhang, WX, " Possible martensitic transformation in Heusler alloy Mn2PdSn from first principles", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 419, Page 543-546. (Details and Link to paper)

  • 2016 Rahman, MA; Rahman, MA; Rahaman, MZ, " First-Principles Calculations of Structural, Electronic and Optical Properties of HfZn2", JOURNAL OF ADVANCED PHYSICS, Vol 5, Issue 4, Page 354-358. (Details and Link to paper) [Cited 2 times]

  • 2016 Chohan, UK; Jimenez-Melero, E; Koehler, SPK, " Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles", APPLIED SURFACE SCIENCE, Vol 387, Page 385-392. (Details and Link to paper)

  • 2016 Qin, Y; Shi, LW; Zhang, SB; Jin, F; Zhang, LY; Xia, WS; Duan, YF, " Effects of biaxial strains on the structural, electronic, elastic and lattice vibrational properties in t-BC2N and z-BC2N", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 686, Page 914-922. (Details and Link to paper) [Cited 2 times]

  • 2016 Saghatforoush, L; Khoshtarkib, Z; Keypour, H; Hakimi, M, " Mononuclear, tetranuclear and polymeric cadmium(II) complexes with the 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies", POLYHEDRON, Vol 119, Page 160-174. (Details and Link to paper)

  • 2016 Shen, YG; Zhao, SG; Zhao, BQ; Ji, CM; Li, LN; Sun, ZH; Hong, MC; Luo, JH, " Strong Nonlinear-Optical Response in the Pyrophosphate CsLiCdP2O7 with a Short Cutoff Edge", INORGANIC CHEMISTRY, Vol 55, Issue 22, Page 11626-11629. (Details and Link to paper)

  • 2016 Nedelkoski, Z; Kuerbanjiang, B; Glover, SE; Sanchez, AM; Kepaptsoglou, D; Ghasemi, A; Burrows, CW; Yamada, S; Hamaya, K; Ramasse, QM; Hasnip, PJ; Hase, T; Bell, GR; Hirohata, A; Lazarov, VK, " Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)", SCIENTIFIC REPORTS, Vol 6, Article No. 37282. (Details and Link to paper)

  • 2016 Lin, H; Wang, B; Huang, QM; Huang, F; Xu, J; Chen, H; Lin, ZB; Wang, JM; Hu, T; Wang, YS, " Lu2CaMg2(Si1-xGex)(3)O-12:Ce3+ solid-solution phosphors: bandgap engineering for blue-light activated afterglow applicable to AC-LED", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 43, Page 10329-10338. (Details and Link to paper) [Cited 5 times]

  • 2016 Kong, XQ; Brinkmann, A; Terskikh, V; Wasylishen, RE; Bernard, GM; Duan, Z; Wu, QC; Wu, G, " Proton Probability Distribution in the O center dot center dot center dot H center dot center dot center dot O Low-Barrier Hydrogen Bond: A Combined Solid-State NMR and Quantum Chemical Computational Study of Dibenzoylmethane and Curcumin", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 120, Issue 45, Page 11692-11704. (Details and Link to paper)

  • 2016 Satar, NSA; Aziz, AW; Yaakob, MK; Yahya, MZA; Hassan, OH; Kudin, TIT; Kaus, NHM, " Experimental and First-Principles Investigations of Lattice Strain Effect on Electronic and Optical Properties of Biotemplated BiFeO3 Nanoparticles", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 45, Page 26012-26020. (Details and Link to paper)

  • 2016 Druzbicki, K; Pinna, RS; Rudic, S; Jura, M; Gorini, G; Fernandez-Alonso, F, " Unexpected Cation Dynamics in the Low-Temperature Phase of Methylammonium Lead Iodide: The Need for Improved Models", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol 7, Issue 22, Page 4701-4709. (Details and Link to paper)

  • 2016 Takanabe, A; Tanaka, M; Johmoto, K; Uekusa, H; Mori, T; Koshima, H; Asahi, T, " Optical Activity and Optical Anisotropy in Photomechanical Crystals of Chiral Salicylidenephenylethylamines", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 45, Page 15066-15077. (Details and Link to paper) [Cited 3 times]

  • 2016 Reddy, ASS; Brik, MG; Kumar, JS; Graca, MPF; Raju, GN; Kumar, VR; Piasecki, M; Veeraiah, N, " Structural and electrical properties of zinc tantalum borate glass ceramic", CERAMICS INTERNATIONAL, Vol 42, Issue 15, Page 17269-17282. (Details and Link to paper)

  • 2016 Abujarada, S; AlSalem, H; Chohan, UK; Draper, GL; Koehler, SPK, " Photodesorption of NO from Au(100) using 3D surface-velocity map imaging", JOURNAL OF CHEMICAL PHYSICS, Vol 145, Issue 18, Article No. 184201. (Details and Link to paper)

  • 2016 Shao, XC; Mi, WH; Xu, Q; Wang, YC; Ma, YM, " O(N logN) scaling method to evaluate the ion-electron potential of crystalline solids", JOURNAL OF CHEMICAL PHYSICS, Vol 145, Issue 18, Article No. 184110. (Details and Link to paper)

  • 2016 Kalikka, J; Zhou, XL; Behera, J; Nannicini, G; Simpson, RE, " Evolutionary design of interfacial phase change van der Waals heterostructures", NANOSCALE, Vol 8, Issue 42, Page 18212-18220. (Details and Link to paper)

  • 2016 Halder, S; Dey, A; Ortega-Castro, J; Frontera, A; Ray, PP; Roy, P, " Irradiation Specified Conformational Change in a Small Organic Compound and Its Effect on Electrical Properties", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 44, Page 25557-25563. (Details and Link to paper)

  • 2016 Wang, X; Adeleke, AA; Cao, W; Luo, YH; Zhang, M; Yao, YS, " Structures of Nanoalloy Clusters AunAln (n=1-10) and the Growth Patterns to the Bulk Phase", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 44, Page 25588-25595. (Details and Link to paper)

  • 2016 Si, Y; Wu, HY; Yang, HM; Huang, WQ; Yang, K; Peng, P; Huang, GF, " Dramatically Enhanced Visible Light Response of Monolayer ZrS2 via Non-covalent Modification by Double-Ring Tubular B-20 Cluster", NANOSCALE RESEARCH LETTERS, Vol 11, Article No. 495. (Details and Link to paper)

  • 2016 Santibanez-Mendieta, AB; Didier, C; Inglis, KK; Corkett, AJ; Pitcher, MJ; Zanella, M; Shin, JF; Daniels, LM; Rakhmatullin, A; Li, M; Dyer, MS; Claridge, JB; Blanc, F; Rosseinsky, MJ, " La3Li3W2O12: Ionic Diffusion in a Perovskite with Lithium on both A- and 6-Sites", CHEMISTRY OF MATERIALS, Vol 28, Issue 21, Page 7833-7851. (Details and Link to paper)

  • 2016 Camacho, PS; Mckay, D; Dawson, DM; Kirst, C; Yates, JR; Green, TFG; Cordes, DB; Slawin, AMZ; Woollins, JD; Ashbrook, SE, " Investigating Unusual Homonuclear Intermolecular "Through-Space" J Couplings in Organochalcogen Systems", INORGANIC CHEMISTRY, Vol 55, Issue 21, Page 10881-10887. (Details and Link to paper)

  • 2016 Rittmeyer, SP; Ward, DJ; Gutlein, P; Ellis, J; Allison, W; Reuter, K, " Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs", PHYSICAL REVIEW LETTERS, Vol 117, Issue 19, Article No. 196001. (Details and Link to paper)

  • 2016 Xia, FF; Shao, ZB; He, YY; Wang, RB; Wu, XF; Jiang, TH; Duhm, S; Zhao, JW; Lee, ST; Jie, JS, " Surface Charge Transfer Doping via Transition Metal Oxides for Efficient p-Type Doping of II-VI Nanostructures", ACS NANO, Vol 10, Issue 11, Page 10283-10293. (Details and Link to paper)

  • 2016 Zhou, Y; Doronkin, DE; Chen, ML; Wei, SQ; Grunwaldt, JD, " Interplay of Pt and Crystal Facets of TiO2: CO Oxidation Activity and Operando XAS/DRIFTS Studies", ACS CATALYSIS, Vol 6, Issue 11, Page 7799-7809. (Details and Link to paper)

  • 2016 Tian, KV; Mahmoud, MZ; Cozza, P; Licoccia, S; Fang, DC; Di Tommaso, D; Chass, GA; Greaves, GN, " Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study", JOURNAL OF NON-CRYSTALLINE SOLIDS, Vol 451, Page 138-145. (Details and Link to paper)

  • 2016 Xuan, YY; Zhang, T; Liu, BH; Yang, RH; Ahmad, W; Liu, ZJ; Chen, Z; Li, SB, " High near infrared absorption of hyper-doped silicon induced by co-doping of sulfur and nitrogen", PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, Vol 213, Issue 11, Page 2855-2860. (Details and Link to paper)

  • 2016 Mesch, MB; Barwinkel, K; Krysiak, Y; Martineau, C; Taulelle, F; Neder, RB; Kolb, U; Senker, J, " Solving the Hydrogen and Lithium Substructure of Poly(triazine imide)/LiCl Using NMR Crystallography", CHEMISTRY-A EUROPEAN JOURNAL, Vol 22, Issue 47, Page 16876-16888. (Details and Link to paper)

  • 2016 Braun, DE; Griesser, UJ, " Why Do Hydrates (Solvates) Form in Small Neu tral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 11, Page 6405-6418. (Details and Link to paper)

  • 2016 Hartman, JD; Day, GM; Beran, GJO, " Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab lnitio Chemical Shift Predictions", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 11, Page 6479-6493. (Details and Link to paper)

  • 2016 Song, Y; Lin, CS; Wei, Q; Wu, ZF; Huang, XY, " Three-Dimensional Non-Centrosymmetric Ba(II)/Li(1)Imidazolecarboxylate Coordination Polymers: Second Harmonic Generation and Blue Fluorescence", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 11, Page 6654-6662. (Details and Link to paper)

  • 2016 Ivanov, KA; Girshova, EI; Kaliteevski, MA; Clark, SJ; Gallant, AJ, " Anharmonic Bloch oscillations of electrons in electrically biased superlattices", SEMICONDUCTORS, Vol 50, Issue 11, Page 1463-1468. (Details and Link to paper)

  • 2016 Singh, N; Singh, PK; Shukla, A; Singh, S; Tandon, P, " Synthesis and Characterization of Nanostructured Magnesium Oxide: Insight from Solid-State Density Functional Theory Calculations", JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, Vol 26, Issue 6, Page 1413-1420. (Details and Link to paper)

  • 2016 Hadi, MA; Vovk, RV; Chroneos, A, " Physical properties of the recently discovered Zr-2(Al1-x Bi (x) )C MAX phases", JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, Vol 27, Issue 11, Page 11925-11933. (Details and Link to paper)

  • 2016 Corona-Sanchez, R; Arcos-Ramos, R; Maldonado-Dominguez, M; Amelines-Sarria, O; Jerezano-Dominguez, A; Garcia-Ortega, H; Rivera, M; Carreon-Castro, MD; Farfan, N, " Structural and morphological studies of meso-ethylcarbazole F-BODIPY thin films", MONATSHEFTE FUR CHEMIE, Vol 147, Issue 11, Page 1915-1923. (Details and Link to paper)

  • 2016 Albers, PW; Weber, W; Mobus, K; Wieland, SD; Parker, SF, " Neutron scattering study of the terminating protons in the basic structural units of non-graphitising and graphitising carbons", CARBON, Vol 109, Page 239-245. (Details and Link to paper)

  • 2016 Pedone, A, " Recent Advances in Solid-State NMR Computational Spectroscopy: The Case of Alumino-Silicate Glasses", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol 116, Issue 21, Page 1520-1531. (Details and Link to paper)

  • 2016 Tayran, C; Aydin, S; Cakmak, M; Ellialtioglu, S, " Alkali and Alkaline earth metal doped aluminum tetraborides containing intrinsic planar boron sheet: XAlB4 (X = Li, Mg, Ca, and Na)", COMPUTATIONAL MATERIALS SCIENCE, Vol 124, Page 130-141. (Details and Link to paper)

  • 2016 Chutia, A; Silverwood, IP; Farrow, MR; Scanlon, DO; Wells, PP; Bowker, M; Parker, SF; Catlow, CRA, " Adsorption of formate species on Cu(h,k,l) low index surfaces", SURFACE SCIENCE, Vol 653, Page 45-54. (Details and Link to paper)

  • 2016 Xiao, SL; Yu, WZ; Gao, SP, " Edge preference and band gap characters of MoS2 and WS2 nanoribbons", SURFACE SCIENCE, Vol 653, Page 107-112. (Details and Link to paper)

  • 2016 Rahman, MA; Rahaman, MZ; Rahman, MA, " The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 27, Article No. 1650199. (Details and Link to paper)

  • 2016 Ruiz-Fuertes, J; Hirsch, A; Friedrich, A; Winkler, B; Bayarjargal, L; Morgenroth, W; Peters, L; Roth, G; Milman, V, " High-pressure phase of LaPO4 studied by x-ray diffraction and second harmonic generation", PHYSICAL REVIEW B, Vol 94, Issue 13, Article No. 134109. (Details and Link to paper)

  • 2016 Roukala, J; Orr, ST; Hanna, JV; Vaara, J; Ivanov, AV; Antzutkin, ON; Lantto, P, " Experimental and First-Principles NMR Analysis of Pt(II) Complexes With O,O '-Dialkyldithiophosphate Ligands", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 120, Issue 42, Page 8326-8338. (Details and Link to paper)

  • 2016 Liu, Y; Ojamae, L, " Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 120, Issue 42, Page 11043-11051. (Details and Link to paper)

  • 2016 Drummond, ND; Trail, JR; Needs, RJ, " Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets", PHYSICAL REVIEW B, Vol 94, Issue 16, Article No. 165170. (Details and Link to paper)

  • 2016 Zhou, YQ; Cao, LL; Lin, CS; Luo, M; Yan, T; Ye, N; Cheng, WD, " AMgPO(4)center dot 6H(2)O (A = Rb, Cs): strong SHG responses originated from orderly PO4 groups", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 39, Page 9219-9226. (Details and Link to paper) [Cited 2 times]

  • 2016 Savage, M; Cheng, YG; Easun, TL; Eyley, JE; Argent, SP; Warren, MR; Lewis, W; Murray, C; Tang, CC; Frogley, MD; Cinque, G; Sun, JL; Rudic, S; Murder, RT; Benham, MJ; Fitch, AN; Blake, AJ; Ramirez-Cuesta, AJ; Yang, SH; Schroder, M, " Selective Adsorption of Sulfur Dioxide in a Robust Metal-Organic Framework Material", ADVANCED MATERIALS, Vol 28, Issue 39, Page 8705-8711. (Details and Link to paper) [Cited 3 times]

  • 2016 Li, XN; Liang, JW; Lu, Y; Hou, ZG; Zhang, WQ; Zhu, YC; Qian, YT, " Bi2S3 in-situ formed in molten S environment stabilized sulfur cathodes for high-performance lithium-sulfur batteries", JOURNAL OF POWER SOURCES, Vol 329, Page 379-386. (Details and Link to paper)

  • 2016 Tokarev, A; Kjeang, E; Cannon, M; Bessarabov, D, " Theoretical limit of reversible hydrogen storage capacity for pristine and oxygen-doped boron nitride", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 41, Issue 38, Page 16984-16991. (Details and Link to paper) [Cited 2 times]

  • 2016 Kotmool, K; Bovomratanaraks, T; Pinsook, U; Ahuja, R, " Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 40, Page 23165-23171. (Details and Link to paper)

  • 2016 Bian, Q; Yang, ZH; Wang, Y; Cao, C; Pan, SL, " Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications", SCIENTIFIC REPORTS, Vol 6, Article No. 34839. (Details and Link to paper)

  • 2016 Shen, YG; Yang, Y; Zhao, SG; Zhao, BQ; Lin, ZS; Ji, CM; Li, LN; Fu, P; Hong, MC; Luo, JH, " Deep-Ultraviolet Transparent Cs2LiPO4 Exhibits an Unprecedented Second Harmonic Generation", CHEMISTRY OF MATERIALS, Vol 28, Issue 19, Page 7110-7116. (Details and Link to paper) [Cited 4 times]

  • 2016 Li, HF; Robertson, J; Okuno, Y, " Effect of metal oxide additions to quality on Ge/GeO2 interfaces", JOURNAL OF APPLIED PHYSICS, Vol 120, Issue 13, Article No. 134101. (Details and Link to paper)

  • 2016 Huang, BL, " Energy harvesting and conversion mechanisms for intrinsic upconverted mechano-persistent luminescence in CaZnOS", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 37, Page 25946-25974. (Details and Link to paper) [Cited 4 times]

  • 2016 Xiao, HB; Yang, CP; Wang, RL; Xu, LF; Liu, GZ; Marchenkov, VV, " First-principles study of martensitic transformation and magnetic properties of carbon doped Ni-Mn-Sn Heusler alloys", PHYSICS LETTERS A, Vol 380, Issue 41, Page 3414-3420. (Details and Link to paper)

  • 2016 Jiao, ZB; Zheng, JJ; Feng, CC; Wang, ZL; Wang, XS; Lu, GX; Bi, YP, " Fe/W Co-Doped BiVO4 Photoanodes with a Metal-Organic Framework Cocatalyst for Improved Photoelectrochemical Stability and Activity", CHEMSUSCHEM, Vol 9, Issue 19, Page 2824-2831. (Details and Link to paper) [Cited 2 times]

  • 2016 Waterson, CN; Tasker, PA; Farinato, R; Nagaraj, DR; Shackleton, N; Morrison, CA, " A Computational and Experimental Study on the Binding of Dithio Ligands to Sperrylite, Pentlandite, and Platinum", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 39, Page 22476-22488. (Details and Link to paper)

  • 2016 Wijewardena, UK; Brown, SE; Wang, XQ, " Epoxy-Carbonyl Conformation of Graphene Oxides", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 39, Page 22739-22743. (Details and Link to paper)

  • 2016 Monserrat, B; Needs, RJ; Gregoryanz, E; Pickard, CJ, " Hexagonal structure of phase III of solid hydrogen", PHYSICAL REVIEW B, Vol 94, Issue 13, Article No. 134101. (Details and Link to paper) [Cited 3 times]

  • 2016 Orisakwe, E; Marchal, R; Fontaine, B; Gautier, R; Halet, JF, " Structural and electronic structures of alkaline-earth transition metal oxynitride perovskites", JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, Vol 124, Issue 10, Page 1056-1062. (Details and Link to paper)

  • 2016 Tan, L; Chai, CC; Fan, QY; Yang, YT, " Mechanical and electronic properties of C-Si alloys in the P222(1) structure", CHINESE JOURNAL OF PHYSICS, Vol 54, Issue 5, Page 700-710. (Details and Link to paper)

  • 2016 Scherf, LM; Pecher, O; Griffith, KJ; Haarmann, F; Grey, CP; Fassler, TF, " Zintl Phases K4-xNaxSi4 (1 <= x <= 2.2) and K7NaSi8: Synthesis, Crystal Structures, and Solid-State NMR Spectroscopic Investigations", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 28, Page 4674-4682. (Details and Link to paper) [Cited 2 times]

  • 2016 Kwon, KD; Newton, AG, " Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential", GEOCHIMICA ET COSMOCHIMICA ACTA, Vol 190, Page 100-114. (Details and Link to paper) [Cited 2 times]

  • 2016 Kamruzzaman, M; Helal, MA; Ara, IE; Ul Islam, AKMF; Rahaman, MM, " A comparative study based on the first principles calculations of ATiO(3) (A = Ba, Ca, Pb and Sr) perovskite structure", INDIAN JOURNAL OF PHYSICS, Vol 90, Issue 10, Page 1105-1113. (Details and Link to paper)

  • 2016 Zhao, ZY; Tian, F, " Theoretical Study of the Interfacial Structure and Properties of a CdS/FeP Composite Photocatalyst", ACTA PHYSICO-CHIMICA SINICA, Vol 32, Issue 10, Page 2511-2517. (Details and Link to paper)

  • 2016 Tse, G; Yu, DP, " The Structural, Electronic, Optical and Elastic Properties of epsilon-Type Gallium Selenide: A First Principle Study", JOURNAL OF NANOELECTRONICS AND OPTOELECTRONICS, Vol 11, Issue 5, Page 561-567. (Details and Link to paper)

  • 2016 Hadi, MA; Nasir, MT; Roknuzzaman, M; Rayhan, MA; Naqib, SH; Islam, AKMA, " First-principles prediction of mechanical and bonding characteristics of new T-2 superconductor Ta5GeB2", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 10, Page 2020-2026. (Details and Link to paper)

  • 2016 Shan, P; Sun, TQ; Liu, HD; Liu, SG; Chen, SL; Liu, XW; Kong, YF; Xu, JJ, " Growth, Properties, and Theoretical Analysis of KBa2(PO3)(5) Single Crystal", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 10, Page 5588-5592. (Details and Link to paper) [Cited 2 times]

  • 2016 Chaudhry, AR; Ahmed, R; Irfan, A; Mohamad, M; Muhammad, S; Ul Haq, B; Al-Sehemi, AG; Al-Douri, Y, " Optoelectronic properties of naphtho[2,1-b:6,5-b ']difuran derivatives for photovoltaic application: a computational study", JOURNAL OF MOLECULAR MODELING, Vol 22, Issue 10, Article No. 248. (Details and Link to paper)

  • 2016 Xie, MQ; Zhang, SL; Cai, B; Huang, Y; Zou, YS; Guo, B; Gu, Y; Zeng, HB, " A promising two-dimensional solar cell donor: Black arsenic-phosphorus monolayer with 1.54 eV direct bandgap and mobility exceeding 14,000 cm(2) V-1 s(-1)", NANO ENERGY, Vol 28, Page 433-439. (Details and Link to paper) [Cited 4 times]

  • 2016 Hadi, MA; Ali, MS, " New ordered MAX phase Mo2TiAlC2: Elastic and electronic properties from first-principles", CHINESE PHYSICS B, Vol 25, Issue 10, Article No. 107103. (Details and Link to paper)

  • 2016 Cole, DJ; Hine, NDM, " Applications of large-scale density functional theory in biology", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 28, Issue 39, Article No. 393001. (Details and Link to paper) [Cited 2 times]

  • 2016 Yu, T; Lai, WP; Liu, YZ; Wu, B; Ge, ZX; Bu, JH, " The outlook for platonic and cubic gauche nitrogens", COMPUTATIONAL MATERIALS SCIENCE, Vol 123, Page 31-39. (Details and Link to paper)

  • 2016 Lei, RB; Jian, JK; Zhang, ZH; Song, B; Wu, R, " Bifunctional Ag/C3N4.5 composite nanobelts for photocatalysis and antibacterium", NANOTECHNOLOGY, Vol 27, Issue 39, Article No. 395603. (Details and Link to paper)

  • 2016 Qi, GY; Wang, K; Yang, K; Zou, B, " Pressure-Induced Phase Transition of Hydrogen Storage Material Hydrazine Bisborane: Evolution of Dihydrogen Bonds", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 38, Page 21293-21298. (Details and Link to paper)

  • 2016 Zhou, S; Zhao, JJ, " Electronic Structures of Germanene on MoS2: Effect of Substrate and Molecular Adsorption", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 38, Page 21691-21698. (Details and Link to paper) [Cited 7 times]

  • 2016 Schneider, AG; Schomborg, L; Ulpe, AC; Ruscher, CH; Bredow, T, " Structure, Vibrational Spectra and B-11-NMR Chemical Shift of Na-8[AlSiO4](6)(B(OH)(4))(2): Comparison of Theory and Experiment", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 120, Issue 38, Page 7503-7509. (Details and Link to paper)

  • 2016 Kolobov, AV; Fons, P; Tominaga, J, " Electronic excitation-induced semiconductor-to-metal transition in monolayer MoTe2", PHYSICAL REVIEW B, Vol 94, Issue 9, Article No. 94114. (Details and Link to paper)

  • 2016 Luo, K; Zhao, ZS; Ma, MD; Zhang, SS; Yuan, XH; Gao, GY; Zhou, XF; He, JL; Yu, DL; Liu, ZY; Xu, B; Tian, YJ, " Si-10: A sp(3) Silicon Allotrope with Spirally Connected Si-5 Tetrahedrons", CHEMISTRY OF MATERIALS, Vol 28, Issue 18, Page 6441-6445. (Details and Link to paper)

  • 2016 Yang, ZJ; Linghu, RF; Gao, QH; Xiong, HN; Xu, ZJ; Tang, L; Jia, GZ; Guo, YD, " Magnetic moment collapse induced axial alternative compressibility of Cr2TiAlC2 at 420 GPa from first principle", SCIENTIFIC REPORTS, Vol 6, Article No. 34092. (Details and Link to paper)

  • 2016 Pushparaj, SSC; Jensen, ND; Forano, C; Rees, GJ; Prevot, V; Hanna, JV; Ravnsbaek, DB; Bjerring, M; Nielsen, UG, " Structural Investigation of Zn(II) Insertion in Bayerite, an Aluminum Hydroxide", INORGANIC CHEMISTRY, Vol 55, Issue 18, Page 9306-9315. (Details and Link to paper)

  • 2016 Fernandes, A; McKay, D; Sneddon, S; Dawson, DM; Lawson, S; Veazey, R; Whittle, KR; Ashbrook, SE, " Phase Composition and Disorder in La-2(Sn,Ti)(2)O-7 Ceramics: New Insights from NMR Crystallography", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 36, Page 20288-20296. (Details and Link to paper)

  • 2016 Zhang, YK; Wu, LL; Wan, B; Lin, YZ; Hu, QY; Zhao, Y; Gao, R; Li, ZP; Zhang, JW; Gou, HY, " Diverse ruthenium nitrides stabilized under pressure: a theoretical prediction", SCIENTIFIC REPORTS, Vol 6, Article No. 33506. (Details and Link to paper)

  • 2016 Fan, SW; Song, T; Huang, XN; Yang, L; Ding, LJ; Pan, LQ, " Electronic structures and magnetism for carbon doped CdSe: Modified Becke-Johnson density functional calculations", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 414, Page 10-13. (Details and Link to paper)

  • 2016 Zhang, HY; Pan, HZ; Zhang, M; Luo, YH, " First-principles prediction of a new planar hydrocarbon material: half-hydrogenated 14,14,14-graphyne", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 34, Page 23954-23960. (Details and Link to paper)

  • 2016 Pickard, CJ; Salamat, A; Bojdys, MJ; Needs, RJ; McMillan, PF, " Carbon nitride frameworks and dense crystalline polymorphs", PHYSICAL REVIEW B, Vol 94, Issue 9, Article No. 94104. (Details and Link to paper) [Cited 3 times]

  • 2016 Hou, CC; Chen, QQ; Wang, CJ; Liang, F; Lin, ZS; Fu, WF; Chen, Y, " Self-Supported Cedarlike Semimetallic Cu3P Nanoarrays as a 3D High-Performance Janus Electrode for Both Oxygen and Hydrogen Evolution under Basic Conditions", ACS APPLIED MATERIALS & INTERFACES, Vol 8, Issue 35, Page 23037-23048. (Details and Link to paper) [Cited 6 times]

  • 2016 Kunioku, H; Higashi, M; Abe, R, " Low-Temperature Synthesis of Bismuth Chalcohalides: Candidate Photovoltaic Materials with Easily, Continuously Controllable Band gap", SCIENTIFIC REPORTS, Vol 6, Article No. 32664. (Details and Link to paper)

  • 2016 Zhu, JL; Li, S; Zhang, Y; Howard, JW; Lu, XJ; Li, YT; Wang, YG; Kumar, RS; Wang, LP; Zhao, YS, " Enhanced ionic conductivity with Li7O2Br3 phase in Li3OBr anti-perovskite solid electrolyte", APPLIED PHYSICS LETTERS, Vol 109, Issue 10, Article No. 101904 Page 61-65. (Details and Link to paper)

  • 2016 Yelisseyev, AP; Isaenko, LI; Krinitsin, P; Liang, F; Goloshumova, AA; Naumov, DY; Lin, ZS, " Crystal Growth, Structure, and Optical Properties of LiGaGe2Se6", INORGANIC CHEMISTRY, Vol 55, Issue 17, Page 8672-8680. (Details and Link to paper) [Cited 2 times]

  • 2016 Liu, Q; Zhang, XY; Yang, ZH; Zhang, FF; Liu, LL; Han, J; Li, Z; Pan, SL, " K3B3O4(OH)(4)center dot 2H(2)O: A UV Nonlinear Optical Crystal with Isolated [B3O4(OH)(4)](3-) Anion Groups", INORGANIC CHEMISTRY, Vol 55, Issue 17, Page 8744-8749. (Details and Link to paper) [Cited 2 times]

  • 2016 Litvinchuk, AP; Dzhagan, VM; Yukhymchuk, VO; Valakh, MY; Parasyuk, OV; Piskach, LV; Wang, X; Jacobson, AJ; Zahn, DRT, " Crystal structure and vibrational properties of Cu2ZnSiSe4 quaternary semiconductor", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 9, Page 1808-1815. (Details and Link to paper) [Cited 2 times]

  • 2016 Marron, AO; Chappell, H; Ratcliffe, S; Goldstein, RE, " A model for the effects of germanium on silica biomineralization in choanoflagellates", JOURNAL OF THE ROYAL SOCIETY INTERFACE, Vol 13, Issue 122, Article No. 20160485. (Details and Link to paper)

  • 2016 Dai, WW; Zhao, ZY, " Defect Physics of BiOI as High Efficient Photocatalyst Driven by Visible Light", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 9, Page 3015-3024. (Details and Link to paper) [Cited 2 times]

  • 2016 Suzuki, M; Umesaki, N; Okajima, T; Tanaka, T, " Formation and Local Structure Analysis of High-Valence Chromium Ion in Dicalcium Silicate", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 99, Issue 9, Page 3151-3158. (Details and Link to paper)

  • 2016 Bainsla, L; Suresh, KG, " Equiatomic quaternary Heusler alloys: A material perspective for spintronic applications", APPLIED PHYSICS REVIEWS, Vol 3, Issue 3, Article No. 31101. (Details and Link to paper) [Cited 3 times]

  • 2016 Geatches, DL; Metz, S; Mueller, DN; Wilcox, J, " An ab initio characterization of the electronic structure of LaCoxFe1-xO3 for x <= 0.5", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 9, Page 1673-1687. (Details and Link to paper)

  • 2016 Dai, WW; Zhao, ZY, " Electronic Structure and Optical Properties of BiOI as a Photocatalyst Driven by Visible Light", CATALYSTS, Vol 6, Issue 9, Article No. 133. (Details and Link to paper) [Cited 3 times]

  • 2016 Sturniolo, S; Green, TFG; Hanson, RM; Zilka, M; Refson, K; Hodgkinson, P; Brown, SP; Yates, JR, " Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 78, Page 64-70. (Details and Link to paper) [Cited 3 times]

  • 2016 Bashir, B; Zhang, BB; Lei, BH; Yang, ZH; Lee, MH; Pan, SL, " DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 9, Page 5067-5073. (Details and Link to paper)

  • 2016 Putra, OD; Yoshida, T; Umeda, D; Higashi, K; Uekusa, H; Yonemochi, E, " Crystal Structure Determination of Dimenhydrinate after More than 60 Years: Solving Salt-Cocrystal Ambiguity via Solid-State Characterizations and Solubility Study", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 9, Page 5223-5229. (Details and Link to paper) [Cited 2 times]

  • 2016 Dudek, MK; Pawlak, T; Paluch, P; Jeziorna, A; Potrzebowski, MJ, " A Multi-Technique Experimental and Computational Approach To Study the Dehydration Processes in the Crystals of Endomorphin Opioid Peptide Derivative", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 9, Page 5312-5322. (Details and Link to paper)

  • 2016 Colinet, C; Tedenac, JC, " Enthalpies of formation of TM-X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data", CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, Vol 54, Page 16-34. (Details and Link to paper)

  • 2016 Liu, QJ; Qin, H; Jiao, Z; Liu, FS; Liu, ZT, " First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO3 under pressure", MATERIALS CHEMISTRY AND PHYSICS, Vol 180, Page 75-81. (Details and Link to paper)

  • 2016 Jun, L; Xiao-Lan, Y; Wei, K, " Research on new rare-earth half-metallic ferromagnets X0.75Eu0.25O (X = Ca, Sr and Ba) based on the first-principles calculations", SOLID STATE COMMUNICATIONS, Vol 242, Page 11-15. (Details and Link to paper)

  • 2016 Liu, J, " Synthesis, crystal structure and optical properties of a new nocentrosymmetric borate: Ba-7(BO3)(3)F-5", MATERIALS RESEARCH BULLETIN, Vol 81, Page 114-118. (Details and Link to paper)

  • 2016 Camino, B; Noakes, TCQ; Surman, M; Seddon, EA; Harrison, NM, " Photoemission simulation for photocathode design: theory and application to copper and silver surfaces", COMPUTATIONAL MATERIALS SCIENCE, Vol 122, Page 331-340. (Details and Link to paper) [Cited 2 times]

  • 2016 Spassky, DA; Brik, MG; Kozlova, NS; Kozlova, AP; Zabelina, EV; Buzanov, OA; Belsky, A, " Luminescent, optical and electronic properties of La3Ta0.5Ga5.5O14 single crystals grown in different atmospheres", JOURNAL OF LUMINESCENCE, Vol 177, Page 152-159. (Details and Link to paper) [Cited 2 times]

  • 2016 Hartman, JD; Kudla, RA; Day, GM; Mueller, LJ; Beran, GJO, " Benchmark fragment-based H-1, C-13, N-15 and O-17 chemical shift predictions in molecular crystals", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 31, Page 21686-21709. (Details and Link to paper) [Cited 7 times]

  • 2016 Palagin, D; Doye, JPK, " DNA-stabilized Ag-Au bimetallic clusters: the effects of alloying and embedding on optical properties", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 32, Page 22311-22322. (Details and Link to paper)

  • 2016 Dai, YX; Wang, K; Li, XD; Zou, B, " High-Pressure-Induced Planarity of the Molecular Arrangement in Maleic Anhydride", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 33, Page 18503-18509. (Details and Link to paper)

  • 2016 Liu, LL; Yang, Y; Jing, Q; Dong, XY; Yang, ZH; Pan, SL; Wu, K, " K5Ba10(BO3)(8)F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 33, Page 18763-18770. (Details and Link to paper) [Cited 5 times]

  • 2016 Huang, BL; Dong, H; Wong, KL; Sun, LD; Yan, CH, " Fundamental View of Electronic Structures off beta-NaYF4, beta-NaGdF4, and beta-NaLuF4", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 33, Page 18858-18870. (Details and Link to paper) [Cited 4 times]

  • 2016 Dimitrievska, M; Ivetic, TB; Litvinchuk, AP; Fairbrother, A; Miljevic, BB; Strbac, GR; Rodriguez, AP; Lukic-Petrovic, SR, " Eu3+-Doped Wide Band Gap Zn2SnO4 Semiconductor Nanoparticles: Structure and Luminescence", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 33, Page 18887-18894. (Details and Link to paper)

  • 2016 Hanke, F; Hindley, S; Jones, AC; Steiner, A, " The solid state structures of the high and low temperature phases of dimethylcadmium", CHEMICAL COMMUNICATIONS, Vol 52, Issue 66, Page 10144-10146. (Details and Link to paper)

  • 2016 Song, Y; Cao, Y; Wang, J; Zhou, YN; Fang, F; Li, YS; Gao, SP; Gu, QF; Hu, LF; Sun, DL, " Bottom-up Approach Design, Band Structure, and Lithium Storage Properties of Atomically Thin gamma-FeOOH Nanosheets", ACS APPLIED MATERIALS & INTERFACES, Vol 8, Issue 33, Page 21334-21342. (Details and Link to paper) [Cited 2 times]

  • 2016 Zhao, ZY; Liu, QL; Dai, WW, " Structural, Electronic, and Optical Properties of BiOX1-xYx (X, Y = F, Cl, Br, and I) Solid Solutions from DFT Calculations", SCIENTIFIC REPORTS, Vol 6, Article No. 31449. (Details and Link to paper) [Cited 2 times]

  • 2016 Li, XZ; Tapmeyer, L; Bolte, M; van de Streek, J, " Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography", CHEMPHYSCHEM, Vol 17, Issue 16, Page 2496-2502. (Details and Link to paper) [Cited 3 times]

  • 2016 Novak, V; Dendisova, M; Matejka, P; Bour, P, " Explanation of Surface-Enhanced Raman Scattering Intensities of p-Aminobenzenethiol by Density Functional Computations", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 32, Page 18275-18280. (Details and Link to paper)

  • 2016 Liu, GQ; Li, QW; Qiu, NX; He, J; Huang, Q; Luo, K; Lin, F; Lin, CT; Du, SY, " Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1090, Page 58-66. (Details and Link to paper)

  • 2016 Mazdziarz, M; Moscicki, T, " Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations", MATERIALS CHEMISTRY AND PHYSICS, Vol 179, Page 92-102. (Details and Link to paper)

  • 2016 Rastogi, M; Bowen, C; Kushwaha, HS; Vaish, R, " First principles insights into improved catalytic performance of BaTiO3- graphene nanocomposites in conjugation with experimental investigations", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 51, Page 33-41. (Details and Link to paper)

  • 2016 Lu, HC; Guo, YZ; Robertson, J, " Chemical trends of Schottky barrier behavior on monolayer hexagonal B, Al, and Ga nitrides", JOURNAL OF APPLIED PHYSICS, Vol 120, Issue 6, Article No. 65302. (Details and Link to paper)

  • 2016 Sen, S; Ghosh, H, " Nematicity, magnetic fluctuation and ferro-spin-orbital ordering in BaFe2As2 family", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 675, Page 416-422. (Details and Link to paper) [Cited 4 times]

  • 2016 Liu, SJ; Yao, MG; Ma, FX; Liu, B; Yao, Z; Liu, R; Cui, T; Liu, BB, " High Energetic Polymeric Nitrogen Stabilized in the Confinement of Boron Nitride Nanotube at Ambient Conditions", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 30, Page 16412-16417. (Details and Link to paper)

  • 2016 Li, XN; Lu, Y; Hou, ZG; Zhang, WQ; Zhu, YC; Qian, YT; Liang, JW; Qian, YT, " SnS2- Compared to Sn0(2)-Stabilized S/C Composites toward High Performance Lithium Sulfur Batteries", ACS APPLIED MATERIALS & INTERFACES, Vol 8, Issue 30, Page 19550-19557. (Details and Link to paper) [Cited 2 times]

  • 2016 Diez-Gomez, V; Arbi, K; Sanz, J, " Modeling Ti/Ge Distribution in LiTi2-xGex(PO4)(3) NASICON Series by (31)p MAS NMR and First-Principles DFT Calculations", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 30, Page 9479-9486. (Details and Link to paper)

  • 2016 Giuliano, BM; Martin-Domenech, R; Escribano, RM; Manzano-Santamaria, J; Caro, GMM, " Interstellar ice analogs: H2O ice mixtures with CH3OH and NH3 in the far-IR region", ASTRONOMY & ASTROPHYSICS, Vol 592,. (Details and Link to paper)

  • 2016 Parvin, R; Parvin, F; Ali, MS; Islam, AKMA, " Band structure, Fermi surface, elastic, thermodynamic, and optical properties of AlZr3, AlCu3, and AlCu2Zr: First-principles study", CHINESE PHYSICS B, Vol 25, Issue 8, Article No. 83101. (Details and Link to paper)

  • 2016 Fan, QY; Chai, CC; Wei, Q; Zhou, PK; Yang, YT, " Elastic anisotropy and electronic properties of Si3N4 under pressures", AIP ADVANCES, Vol 6, Issue 8, Article No. 85207. (Details and Link to paper)

  • 2016 Cai, B; Xie, MQ; Zhang, SL; Huang, CX; Kan, EJ; Chen, XP; Gu, Y; Zeng, HB, " A promising two-dimensional channel material: monolayer antimonide phosphorus", SCIENCE CHINA-MATERIALS, Vol 59, Issue 8, Page 648-656. (Details and Link to paper)

  • 2016 Lorenzi, JM; Matera, S; Reuter, K, " Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO plus CO Oxidation at Pd(100)", ACS CATALYSIS, Vol 6, Issue 8, Page 5191-5197. (Details and Link to paper)

  • 2016 Zhang, EZ; Wang, P; Li, Z; Wang, HF; Song, CY; Huang, C; Chen, ZG; Yang, L; Zhang, KT; Lu, SH; Wang, WY; Liu, SS; Fang, HH; Zhou, XH; Yang, HG; Zou, J; Wan, XG; Zhou, P; Hu, WD; Xiu, FX, " Tunable Ambipolar Polarization-Sensitive Photodetectors Based on High-Anisotropy ReSe2 Nanosheets", ACS NANO, Vol 10, Issue 8, Page 8067-8077. (Details and Link to paper)

  • 2016 Zheng, LJ; Zhang, BP; Han, CG; Pei, J; Chen, N, " Mechanical alloying-spark plasma sintering synthesis and thermoelectric properties of n-type NiSe2+x semiconductors: analysis of intrinsic defects and phase structures", JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, Vol 27, Issue 8, Page 8363-8369. (Details and Link to paper)

  • 2016 Kolobov, AV; Fons, P; Tominaga, J; Hyot, B; Andre, B, " Instability and Spontaneous Reconstruction of Few-Monolayer Thick GaN Graphitic Structures", NANO LETTERS, Vol 16, Issue 8, Page 4849-4856. (Details and Link to paper)

  • 2016 Dewaele, A; Worth, N; Pickard, CJ; Needs, RJ; Pascarelli, S; Mathon, O; Mezouar, M; Irifune, T, " Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure", Nature Chemistry, Vol 8, Issue 8, Page 784-790. (Details and Link to paper) [Cited 8 times]

  • 2016 Jimeno, ML; Benito, MT; Doyaguez, EG; Claramunt, RM; Sanz, D; Marin-Luna, M; Alkorta, I; Elguero, J, " A theoretical and experimental NMR study of BODIPY 493/503: difluoro{2-[1-(3,5-dimethyl-2H-pyrrol-2-ylidene-N)ethyl]-3,5-dimethyl-1H -pyrrolato-N}boron", MAGNETIC RESONANCE IN CHEMISTRY, Vol 54, Issue 8, Page 684-688. (Details and Link to paper)

  • 2016 Chan, KS; Peng, XH, " First-Principles Study of Electronic Structure of Type I Hybrid Carbon-Silicon Clathrates", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 8, Page 4246-4255. (Details and Link to paper)

  • 2016 Sun, F; Wang, L; Stoumpos, CC, " Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb2O[BO2(OH)] based on anion-centered OPb4 tetrahedra", JOURNAL OF SOLID STATE CHEMISTRY, Vol 240, Page 61-66. (Details and Link to paper)

  • 2016 Ding, KN; Lin, YH; Huang, MY, " The enhancement of NO detection by doping strategies on monolayer MoS2", VACUUM, Vol 130, Page 146-153. (Details and Link to paper)

  • 2016 Gumbert, SD; Korbitzer, M; Alig, E; Schmidt, MU; Chierotti, MR; Gobetto, R; Li, XZ; van de Streek, J, " Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR", DYES AND PIGMENTS, Vol 131, Page 364-372. (Details and Link to paper) [Cited 2 times]

  • 2016 Wu, ZL; Wang, YY; Ye, YZ; Feng, JM; Zhang, M; Luo, YH; He, LM; Cao, W, " First-principles study of monolayer MoS2 with deficient and excessive Mo-n and S-n (n =-3 -> 3) clusters on 5 x 5 supercells", COMPUTATIONAL MATERIALS SCIENCE, Vol 121, Page 124-130. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, WP; Liu, FS; Liu, QJ; Wang, YG; Liu, ZT, " Density functional theory calculations of the nitrogen-rich energetic compound 3,4-diamino-1,2,4-triazolium 1-aminotetrazol-5-oneate", COMPUTATIONAL MATERIALS SCIENCE, Vol 121, Page 225-231. (Details and Link to paper)

  • 2016 Cantatore, V; Panas, I, " Possible socket-plug standard connection for functionalized graphene - Validation by DFT", CARBON, Vol 104, Page 40-46. (Details and Link to paper) [Cited 2 times]

  • 2016 Whitehead, TM; Michael, MH; Conduit, GJ, " Jastrow correlation factor for periodic systems", PHYSICAL REVIEW B, Vol 94, Issue 3, Article No. 35157. (Details and Link to paper)

  • 2016 Engel, EA; Monserrat, B; Needs, RJ, " Vibrational effects on surface energies and band gaps in hexagonal and cubic ice", JOURNAL OF CHEMICAL PHYSICS, Vol 145, Issue 4, Article No. 44703. (Details and Link to paper)

  • 2016 Han, GP; Liu, Q; Wang, Y; Su, X; Yang, ZH; Pan, SL, " Experimental and theoretical studies on the linear and nonlinear optical properties of lead phosphate crystals LiPbPO4", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 28, Page 19123-19129. (Details and Link to paper)

  • 2016 Ding, KN; Wen, LL; Huang, MY; Zhang, YF; Lu, YP; Chen, ZF, " How does the B,F-monodoping and B/F-codoping affect the photocatalytic water-splitting performance of g-C3N4?", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 28, Page 19217-19226. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, YY; Li, JZ; Xiong, JH; Pan, YY; Ye, M; Guo, Y; Zhang, H; Quhe, R; Lu, J, " Does the Dirac cone of germanene exist on metal substrates?", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 28, Page 19451-19456. (Details and Link to paper) [Cited 4 times]

  • 2016 Li, L; Wang, Y; Lei, BH; Han, SJ; Yang, ZH; Poeppelmeier, KR; Pan, SL, " A New Deep-Ultraviolet Transparent Orthophosphate LiCs2PO4 with Large Second Harmonic Generation Response", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 29, Page 9101-9104. (Details and Link to paper) [Cited 15 times]

  • 2016 Savage, M; da Silva, I; Johnson, M; Carter, JH; Newby, R; Suyetin, M; Besley, E; Manuel, P; Rudic, S; Fitch, AN; Murray, C; David, WIF; Yang, SH; Schroder, M, " Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 29, Page 9119-9127. (Details and Link to paper) [Cited 6 times]

  • 2016 Zhang, LL; Guo, YZ; Hassan, VV; Tang, KC; Foad, MA; Woicik, JC; Pianetta, P; Robertson, J; McIntyre, PC, " Interface Engineering for Atomic Layer Deposited Alumina Gate Dielectric on SiGe Substrates", ACS Applied Materials & Interfaces, Vol 8, Issue 29, Page 19110-19118. (Details and Link to paper) [Cited 3 times]

  • 2016 Costa, SN; Freire, VN; Caetano, EWS; Maia, FF; Barboza, CA; Fulco, UL; Albuquerque, EL, " DFT Calculations with van der Waals Interactions of Hydrated Calcium Carbonate Crystals CaCO3 center dot(H2O, 6H(2)O): Structural, Electronic, Optical, and Vibrational Properties", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 120, Issue 28, Page 5752-5765. (Details and Link to paper)

  • 2016 Xin, YP; Ma, YX; Hao, HY; Meng, FB; Liu, HY; Luo, HZ, " Site preference in isoelectronic Heusler alloy Fe2RuSi", ACTA PHYSICA SINICA, Vol 65, Issue 14, Article No. 147102. (Details and Link to paper)

  • 2016 Tao, HL; Lina, L; Zhang, ZH; He, M; Song, B, " Electronic and magnetic properties of a new diluted magnetic semiconductor Li(Zn,TM) As (TM:V, Cr, Mn, Fe, Co and Ni)", CHEMICAL PHYSICS LETTERS, Vol 657, Page 39-43. (Details and Link to paper)

  • 2016 Rychkov, DA; Hunter, S; Kovalskii, VY; Lomzov, AA; Pulham, CR; Boldyreva, EV, " Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1088, Page 52-61. (Details and Link to paper) [Cited 2 times]

  • 2016 Qin, H; Liu, QJ; Chai, RQ; Liu, FS; Liu, ZT, " Electronic properties and chemical bondings of C-H-N-O compounds", JOURNAL OF MOLECULAR STRUCTURE, Vol1116, Page 236-255. (Details and Link to paper)

  • 2016 Kang, L; Wang, K; Li, XD; Zou, B, " High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 27, Page 14758-14766. (Details and Link to paper)

  • 2016 Parker, SF; Adroj, D; Jimenez-Ruiz, M; Tischer, M; Mobus, K; Wieland, SD; Albers, P, " Characterisation of the surface of freshly prepared precious metal catalysts", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 26, Page 17196-17201. (Details and Link to paper)

  • 2016 McFarlane, AR; Geller, H; Silverwood, IP; Cooper, RI; Watkin, DJ; Parker, SF; Winfield, JM; Lennon, D, " The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 26, Page 17210-17216. (Details and Link to paper)

  • 2016 Rogers, SM; Dimitratos, N; Jones, W; Bowker, M; Kanaras, AG; Wells, PP; Catlow, CRA; Parker, SF, " The adsorbed state of a thiol on palladium nanoparticles", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 26, Page 17265-17271. (Details and Link to paper) [Cited 2 times]

  • 2016 Yang, LM; Ganz, E, " Adding a new dimension to the chemistry of phosphorus and arsenic", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 26, Page 17586-17591. (Details and Link to paper) [Cited 2 times]

  • 2016 Veinberg, SL; Johnston, KE; Jaroszewicz, MJ; Kispal, BM; Mireault, CR; Kobayashi, T; Pruski, M; Schurko, RW, " Natural abundance N-14 and N-15 solid-state NMR of pharmaceuticals and their polymorphs", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 26, Page 17713-17730. (Details and Link to paper) [Cited 3 times]

  • 2016 Ceriotti, M; Fang, W; Kusalik, PG; McKenzie, RH; Michaelides, A; Morales, MA; Markland, TE, " Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges", CHEMICAL REVIEWS, Vol 116, Issue 13, Page 7529-7550. (Details and Link to paper) [Cited 30 times]

  • 2016 Yu, N; Wang, SC; Ye, N; Liang, F; Lin, ZS; Luo, M; Poeppelmeier, KR, " A Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate Fluoride with Planar Be(O/F)(3) Groups", CHEMISTRY OF MATERIALS, Vol 28, Issue 13, Page 4563-4571. (Details and Link to paper) [Cited 4 times]

  • 2016 Arhangelskis, M; Eddleston, MD; Reid, DG; Day, GM; Bucar, DK; Morris, AJ; Jones, W, " Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study", CHEMISTRY-A EUROPEAN JOURNAL, Vol 22, Issue 29, Page 10065-10073. (Details and Link to paper)

  • 2016 Molpeceres, G; Satorre, MA; Ortigoso, J; Millan, C; Escribano, R; Mate, B, " OPTICAL CONSTANTS AND BAND STRENGTHS OF CH4:C2H6 ICES IN THE NEAR- AND MID-INFRARED", ASTROPHYSICAL JOURNAL, Vol 825, Issue 2, Article No. 156. (Details and Link to paper)

  • 2016 Jia, JJ; Yamamoto, H; Okajima, T; Shigesato, Y, " On the Crystal Structural Control of Sputtered TiO2 Thin Films", NANOSCALE RESEARCH LETTERS, Vol 11, Article No. 324. (Details and Link to paper)

  • 2016 Stan, CV; Dutta, R; White, CE; Prakapenka, V; Duffy, TS, " High-pressure polymorphism of PbF2 to 75 GPa", PHYSICAL REVIEW B, Vol 94, Issue 2, Article No. 24104. (Details and Link to paper)

  • 2016 Chi, BQ; Liu, Y; Xu, JC; Qin, XM; Sun, C; Bai, CH; Liu, YF; Zhao, XL; Li, XW, " Density functional theory study of structure stability and electronic structures of beta graphyne derivatives", ACTA PHYSICA SINICA, Vol 65, Issue 13, Article No. 133101. (Details and Link to paper)

  • 2016 Holmes, ST; Alkan, F; Iuliucci, RJ; Mueller, KT; Dybowski, C, " Analysis of the Bond-Valence Method for Calculating Si-29 and P-31 Magnetic Shielding in Covalent Network Solids", JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol 37, Issue 18, Page 1704-1710. (Details and Link to paper) [Cited 3 times]

  • 2016 Guo, S; Liu, LJ; Xia, MJ; Kang, L; Huang, Q; Li, C; Wang, XY; Lin, ZS; Chen, CT, " Be2BO3F: A Phase of Beryllium Fluoride Borate Derived from KBe2BO3F2 with Short UV Absorption Edge", INORGANIC CHEMISTRY, Vol 55, Issue 13, Page 6586-6591. (Details and Link to paper) [Cited 3 times]

  • 2016 Zhang, P; Wang, Z; Lu, YB; Ding, ZW, " The normal modes of lattice vibrations of ice XI", SCIENTIFIC REPORTS, Vol 6, Article No. 29273. (Details and Link to paper)

  • 2016 Su, W; Zhao, R; Zheng, SK, " Electronic Structures of Cu/S Co-doped/Anatase TiO2 by First-principles", MATERIA-RIO DE JANEIRO, Vol 21, Issue 3, Page 599-605. (Details and Link to paper)

  • 2016 Mutailipu, M; Hou, DW; Zhang, M; Yang, ZH; Pan, SL, " Manipulation of birefringence via substitution of Sr2+ by Pb2+ based on the structure model of LiSr1-xPbxBO3 ( 0 <= x <= 0.5)", NEW JOURNAL OF CHEMISTRY, Vol 40, Issue 7, Page 6120-6126. (Details and Link to paper) [Cited 2 times]

  • 2016 Liu, L; Lv, CJ; Zhuang, CQ; Yi, L; Liu, H; Dui, JG, " Effects of differential stress on the structure and Raman spectra of calcite from first-principles calculations", AMERICAN MINERALOGIST, Vol 101, Issue 7-8, Page 1892-1897. (Details and Link to paper)

  • 2016 Liu, X; Mashimo, T; Kawai, N; Sekine, T; Zeng, ZY; Zhou, XM, " Phase transition and equation of state of paratellurite (TeO2) under high pressure", MATERIALS RESEARCH EXPRESS, Vol 3, Issue 7, Article No. 76206. (Details and Link to paper)

  • 2016 Wei, Q; Zhang, Q; Zhang, MG, " Crystal Structures and Mechanical Properties of Ca2C at High Pressure", MATERIALS, Vol 9, Issue 7, Article No. 570. (Details and Link to paper)

  • 2016 Wang, YG; Zhu, JL; Yang, WG; Wen, T; Pravica, M; Liu, ZX; Hou, MQ; Fei, YW; Kang, L; Lin, ZS; Jin, CQ; Zhao, YS, " Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets", Nature Communications, Vol 7, Article No. 12214. (Details and Link to paper)

  • 2016 Putra, OD; Furuish, T; Yonemochi, E; Terada, K; Uekusa, H, " Drug-Drug Multicomponent Crystals as an Effective Technique to Overcome Weaknesses in Parent Drugs", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 7, Page 3577-3581. (Details and Link to paper) [Cited 2 times]

  • 2016 Truger, M; Roscioni, OM; Rothel, C; Kriegner, D; Simbrunner, C; Ahmed, R; Glowacki, ED; Simbrunner, J; Salzmann, I; Coclite, AM; Jones, AOF; Resel, R, " Surface-Induced Phase of Tyrian Purple (6,6 '-Dibromoindigo): Thin Film Formation and Stability", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 7, Page 3647-3655. (Details and Link to paper)

  • 2016 Gowda, V; Sarma, B; Oberg, S; Telkki, VV; Larsson, AC; Lantto, P; Antzutkin, ON, " Structure Elucidation of an Yttrium Diethyldithiocarbamato-Phenanthroline Complex by X-ray Crystallography, Solid-State NMR, and ab-initio Quantum Chemical Calculations", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 20, Page 3278-3291. (Details and Link to paper) [Cited 2 times]

  • 2016 Struzhkin, VV; Kim, DY; Stavrou, E; Muramatsu, T; Mao, HK; Pickard, CJ; Needs, RJ; Prakapenka, VB; Goncharov, AF, " Synthesis of sodium polyhydrides at high pressures", NATURE COMMUNICATIONS, Vol 7, Article No. 12267. (Details and Link to paper) [Cited 4 times]

  • 2016 Farstad, MH; Ragazzon, D; Gronbeck, H; Stromsheim, MD; Stavrakas, C; Gustafson, J; Sandell, A; Borg, A, " TiOx thin films grown on Pd(100) and Pd(111) by chemical vapor deposition", SURFACE SCIENCE, Vol 649, Page 80-89. (Details and Link to paper)

  • 2016 Hedenstedt, K; Gomes, ASO; Busch, M; Ahlberg, E, " Study of Hypochlorite Reduction Related to the Sodium Chlorate Process", ELECTROCATALYSIS, Vol 7, Issue 4, Page 326-335. (Details and Link to paper)

  • 2016 Huang, JB; Mamat, M; Pan, SL; Yang, ZH, " Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds", JOURNAL OF SOLID STATE CHEMISTRY, Vol 239, Page 30-35. (Details and Link to paper) [Cited 2 times]

  • 2016 Meng, CY; Wei, MF; Geng, L; Hu, PQ; Yu, MX; Cheng, WD, " Synthesis, structure, and characterization of two new bismuth(III) selenite/tellurite nitrates: [(Bi3O2)(SeO3)(2)](NO3) and [Bi(TeO3)](NO3)", JOURNAL OF SOLID STATE CHEMISTRY, Vol 239, Page 46-52. (Details and Link to paper) [Cited 5 times]

  • 2016 Huang, B, " Strong compensation hinders the p-type doping of ZnO: a glance over surface defect levels", SOLID STATE COMMUNICATIONS, Vol 237, Page 34-37. (Details and Link to paper) [Cited 7 times]

  • 2016 Zhou, XQ; Lu, ZP; Zhang, Q; Chen, D; Li, HZ; Nie, FD; Zhang, CY, " Mechanical Anisotropy of the Energetic Crystal of 1,1-Diamino-2,2-dinitroethylene (FOX-7): A Study by Nanoindentation Experiments and Density Functional Theory Calculations", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 25, Page 13434-13442. (Details and Link to paper)

  • 2016 Ali, MA; Roknuzzaman, M; Nasir, MT; Islam, AKMA; Naqib, SH, " Structural, elastic, electronic and optical properties of Cu3MTe4 (M=Nb, Ta) sulvanites: An ab initio study", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 30, Issue 16, Article No. 1650089. (Details and Link to paper)

  • 2016 Magos-Palasyuk, E; Fijalkowski, KJ; Palasyuk, T, " Chemically driven negative linear compressibility in sodium amidoborane, Na(NH2BH3)", SCIENTIFIC REPORTS, Vol 6, Article No. 28745. (Details and Link to paper)

  • 2016 Bonales, LJ; Colmenero, F; Cobos, J; Timon, V, " Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 24, Page 16575-16584. (Details and Link to paper) [Cited 3 times]

  • 2016 Fang, J; Gao, XY; Song, HF; Wang, H, " On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 24, Article No. 244103. (Details and Link to paper)

  • 2016 Flores-Huerta, AG; Tkatchenko, A; Galvan, M, " Nature of Hydrogen Bonds and S center dot center dot center dot S Interactions in the L-Cystine Crystal", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 120, Issue 24, Page 4223-4230. (Details and Link to paper)

  • 2016 Quijano-Briones, JJ; Fernandez-Escamilla, HN; Tlahuice-Flores, A, " Doped penta-graphene and hydrogenation of its related structures: a structural and electronic DFT-D study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 23, Page 15505-15509. (Details and Link to paper)

  • 2016 Zhang, GK; Xiang, X; Yang, FL; Liu, L; Tang, T; Shi, Y; Wang, XL, " First principles investigation of helium physisorption on an alpha-Al2O3(0001) surface", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 23, Page 15711-15718. (Details and Link to paper)

  • 2016 Fischer, M, " Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 23, Page 15738-15750. (Details and Link to paper)

  • 2016 Zhu, JL; Wang, YG; Li, S; Howard, JW; Neuefeind, J; Ren, Y; Wang, H; Liang, CD; Yang, WG; Zou, RQ; Jin, CQ; Zhao, YS, " Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study", INORGANIC CHEMISTRY, Vol 55, Issue 12, Page 5993-5998. (Details and Link to paper)

  • 2016 Trejo, A; Miranda, A; Toscano-Medina, LK; Vazquez-Medina, R; Cruz-Irisson, M, " Optical vibrational modes of Ge nanowires: A computational approach", MICROELECTRONIC ENGINEERING, Vol 159, Page 215-220. (Details and Link to paper)

  • 2016 Li, GM; Wu, K; Liu, Q; Yang, ZH; Pan, SL, " Na2ZnGe2S6: A New Infrared Nonlinear Optical Material with Good Balance between Large Second-Harmonic Generation Response and High Laser Damage Threshold", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 23, Page 7422-7428. (Details and Link to paper) [Cited 17 times]

  • 2016 Cortez-Valadez, M; Fierro, C; Farias-Mancilla, JR; Vargas-Ortiz, A; Flores-Acosta, M; Ramirez-Bon, R; Enriquez-Carrejo, JL; Soubervielle-Montalvo, C; Mani-Gonzalez, PG, " Comparison of HfCl4, Hfl(4), TEMA-Hf, and TDMA-Hf as precursors in early growing stages of HfO2 films deposited by ALD: A DFT study", CHEMICAL PHYSICS, Vol 472, Page 81-88. (Details and Link to paper)

  • 2016 Kendrick, J; Burnett, AD, " PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals", JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol 37, Issue 16, Page 1491-1504. (Details and Link to paper) [Cited 2 times]

  • 2016 Badrudin, FW; Taib, MFM; Hassan, OH; Yahya, MZA, " Effect of lithium intercalation on the structural and electronic properties of layered LiFeSO4OH and layered FeSO4OH using first-principle calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 119, Page 144-151. (Details and Link to paper)

  • 2016 Zhang, ZJ; Feng, A; Zhang, SL; Zhang, WB; Yang, W, " Mechanical properties of layered oxysulfide CaZnOS from first principle calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 670, Page 41-47. (Details and Link to paper)

  • 2016 Watanabe, K; Sakaguchi, I; Hashiguchi, M; Saito, N; Ross, EM; Haneda, H; Ohsawa, T; Ohashi, N, " Isotope tracer investigation and ab-initio simulation of an isotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide", JOURNAL OF APPLIED PHYSICS, Vol 119, Issue 22, Article No. 225704. (Details and Link to paper)

  • 2016 Mostaani, E; Monserrat, B; Drummond, ND; Lambert, CJ, " Quasiparticle and excitonic gaps of one-dimensional carbon chains", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 22, Page 14810-14821. (Details and Link to paper) [Cited 3 times]

  • 2016 Yang, ZH; Lei, BH; Yang, B; Pan, SL, " "XA(6)'' octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA(3) (X = Cl, Br; A = alkali metal)", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 22, Page 15394-15398. (Details and Link to paper)

  • 2016 Zhang, SL; Xie, MQ; Cai, B; Zhang, HJ; Ma, YD; Chen, ZF; Zhu, Z; Hu, ZY; Zeng, HB, " Semiconductor-topological insulator transition of two-dimensional SbAs induced by biaxial tensile strain", PHYSICAL REVIEW B, Vol 93, Issue 24, Article No. 245303. (Details and Link to paper) [Cited 10 times]

  • 2016 Zhuo, ZW; Wu, XJ; Yang, JL, " Two-Dimensional Phosphorus Porous Polymorphs with Tunable Band Gaps", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 22, Page 7091-7098. (Details and Link to paper) [Cited 4 times]

  • 2016 Liu, QJ; Jiao, Z; Liv, FS; Liu, ZT, " Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 21, Page 14317-14322. (Details and Link to paper)

  • 2016 Guo, YZ; Robertson, J, " Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures", APPLIED PHYSICS LETTERS, Vol 108, Issue 23, Article No. 233104. (Details and Link to paper) [Cited 3 times]

  • 2016 Gong, PF; Jiang, XX; Yang, Y; Luo, SY; Huang, RJ; Li, LF; Chen, CT; Lin, ZS, " Cs3W3PO13: A Tungsten Phosphate with One-Dimensional Zigzag Tunnels Exhibiting Strongly Anisotropic Thermal Expansion", INORGANIC CHEMISTRY, Vol 55, Issue 11, Page 5113-5115. (Details and Link to paper)

  • 2016 Scheil, K; Gopakumar, TG; Bahrenburg, J; Temps, F; Maurer, RJ; Reuter, K; Berndt, R, " Switching of an Azobenzene-Tripod Molecule on Ag(111)", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol 7, Issue 11, Page 2080-2084. (Details and Link to paper)

  • 2016 Gharsallah, M; Serrano-Sanchez, F; Nemes, NM; Mompean, FJ; Martinez, JL; Fernandez-Diaz, MT; Elhalouani, F; Alonso, JA, " Giant Seebeck effect in Ge-doped SnSe", SCIENTIFIC REPORTS, Vol 6, Article No. 26774. (Details and Link to paper) [Cited 4 times]

  • 2016 Guo, SD; Wang, JL, " Interesting pressure dependence of power factor in BiTeI", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 49, Issue 21, Article No. 215107. (Details and Link to paper) [Cited 5 times]

  • 2016 Braun, DE; Gelbrich, T; Wurst, K; Griesser, UJ, " Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder, and Stoichiometric 0.8-Hydrate", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 6, Page 3480-3496. (Details and Link to paper)

  • 2016 Liang, CX; Chai, CC; Fan, QY; Yang, YT; Xing, MJ, " Elastic and electronic properties of M585 carbon under pressure", CHINESE JOURNAL OF PHYSICS, Vol 54, Issue 3, Page 398-407. (Details and Link to paper)

  • 2016 Newton, AG; Kwon, KD; Cheong, DK, " Edge Structure of Montmorillonite from Atomistic Simulations", MINERALS, Vol 6, Issue 2,. (Details and Link to paper) [Cited 3 times]

  • 2016 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN", ACTA PHYSICA POLONICA A, Vol 129, Issue 6, Page 1124-1130. (Details and Link to paper)

  • 2016 Zhao, SN; Larsson, K, " First principle study of the attachment of graphene onto non-doped and doped diamond (111)", DIAMOND AND RELATED MATERIALS, Vol 66, Page 52-60. (Details and Link to paper)

  • 2016 Li, H; Gillen, R; Robertson, J, " The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem", AIP ADVANCES, Vol 6, Issue 6, Article No. 65309. (Details and Link to paper)

  • 2016 Fan, QY; Chai, CC; Wei, Q; Yang, YT, " Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties", MATERIALS, Vol 9, Issue 6, Article No. 427. (Details and Link to paper)

  • 2016 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " A Reinvestigation of a Superhard Tetragonal sp(3) Carbon Allotrope", MATERIALS, Vol 9, Issue 6, Article No. 484. (Details and Link to paper)

  • 2016 Kalikka, J; Zhou, XL; Dilcher, E; Wall, S; Li, J; Simpson, RE, " Strain-engineered diffusive atomic switching in two-dimensional crystals", NATURE COMMUNICATIONS, Vol 7, Article No. 11983. (Details and Link to paper) [Cited 6 times]

  • 2016 Simsek, M, " Electro-Optical Properties of the Perfect Reflector Material: Poly(3-thiophene boronic acid) Semiconducting Polymer", POLYMER ENGINEERING AND SCIENCE, Vol 56, Issue 6, Page 707-714. (Details and Link to paper)

  • 2016 Li, WJ; Liu, J; Sun, ZH; Liu, TF; Lu, J; Gao, SY; He, C; Cao, R; Luo, JH, " Integration of metal-organic frameworks into an electrochemical dielectric thin film for electronic applications", NATURE COMMUNICATIONS, Vol 7, Article No. 11830. (Details and Link to paper) [Cited 2 times]

  • 2016 Valla, M; Wischert, R; Comas-Vives, A; Conley, MP; Verel, R; Coperet, C; Sautet, P, " Role of Tricoordinate Al Sites in CH3ReO3/Al2O3 Olefin Metathesis Catalysts", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 21, Page 6774-6785. (Details and Link to paper) [Cited 3 times]

  • 2016 Zhang, XJ; Liu, ZH; Zhang, YJ; Liu, HY; Liu, GD; Cui, YT; Ma, XQ, " Theoretical and experimental study of the phase formation for Ti2YAl and Ti2Y ' Ga (Y = Co, Fe; Y ' = Cr, Fe)", INTERMETALLICS, Vol 73, Page 26-30. (Details and Link to paper) [Cited 3 times]

  • 2016 Ayadi, A; Mydlova, L; Zouari, N; Makowska-Janusik, M; Sahraoui, B; El-Ghayoury, A, " Electronic and optical properties of new synthesized TTF-based azine derivatives - Experimental and theoretical study", OPTICAL MATERIALS, Vol 56, Page 27-35. (Details and Link to paper)

  • 2016 Ruan, LM; Zhao, HZ; Li, DD; Jin, SF; Li, SM; Gu, L; Liang, JK, " Enhancement of Thermoelectric Properties of Molybdenum Diselenide Through Combined Mg Intercalation and Nb Doping", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 6, Page 2926-2934. (Details and Link to paper)

  • 2016 Tse, G; Yu, DP, " First Principle Study: Electronic Properties of Graphene on Boron Phosphide", JOURNAL OF NANOELECTRONICS AND OPTOELECTRONICS, Vol 11, Issue 3, Page 334-338. (Details and Link to paper)

  • 2016 Calderon, HA; Estrada-Guel, I; Alvarez-Ramriez, F; Hadjiev, VG; Hernandez, FCR, " Morphed graphene nanostructures: Experimental evidence for existence", CARBON, Vol 102, Page 288-296. (Details and Link to paper) [Cited 2 times]

  • 2016 Szell, PMJ; Bryce, DL, " Cl-35 Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 20, Page 11121-11130. (Details and Link to paper) [Cited 7 times]

  • 2016 Verbiest, GJ; Stampfer, C; Huber, SE; Andersen, M; Reuter, K, " Interplay between nanometer-scale strain variations and externally applied strain in graphene", PHYSICAL REVIEW B, Vol 93, Issue 19, Article No. 195438. (Details and Link to paper)

  • 2016 Wang, L; Huang, XL; Li, D; Huang, YP; Bao, K; Li, FF; Wu, G; Liu, BB; Cui, T, " Pressure-induced structural transformation of CaC2", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 19, Article No. 194506. (Details and Link to paper)

  • 2016 Huang, B, " Unraveling energy conversion modeling in the intrinsic persistent upconverted luminescence of solids: a study of native point defects in antiferromagnetic Er2O3", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 19, Page 13564-13582. (Details and Link to paper) [Cited 6 times]

  • 2016 Gu, QF; Wang, ZY; Filinchuk, Y; Kimpton, JA; Brand, HEA; Li, Q; Yu, XB, " Aluminum Borohydride Complex with Ethylenediamine: Crystal Structure and Dehydrogenation Mechanism Studies", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 19, Page 10192-10198. (Details and Link to paper) [Cited 5 times]

  • 2016 Zou, YM; Larsson, K, " Effect of Boron Doping on the CVD Growth Rate of Diamond", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 19, Page 10658-10666. (Details and Link to paper)

  • 2016 Tait, EW; Ratcliff, LE; Payne, MC; Haynes, PD; Hine, NDM, " Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 28, Issue 19, Article No. 195202. (Details and Link to paper)

  • 2016 Zahedi, E; Xiao, B; Shayestefar, M, " First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi2M4O9 (M = Al3+, Ga3+)", INORGANIC CHEMISTRY, Vol 55, Issue 10, Page 4824-4835. (Details and Link to paper) [Cited 3 times]

  • 2016 Bean, JJ; McKenna, KP, " Origin of differences in the excess volume of copper and nickel grain boundaries", ACTA MATERIALIA, Vol 110, Page 246-257. (Details and Link to paper) [Cited 4 times]

  • 2016 Liu, C; Hu, M; Luo, K; Yu, DL; Zhao, ZS; He, JL, " Novel high-pressure phases of AlP from first principles", JOURNAL OF APPLIED PHYSICS, Vol 119, Issue 18, Article No. 185101. (Details and Link to paper) [Cited 2 times]

  • 2016 Lee, K; Joshi, K; Chaudhuri, S; Stewart, DS, " Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 18, Article No. 184111. (Details and Link to paper)

  • 2016 Fernandez-Escamilla, HN; Quijano-Briones, JJ; Tlahuice-Flores, A, " Chiral phosphorus nanotubes: structure, bonding, and electronic properties", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 18, Page 12414-12418. (Details and Link to paper) [Cited 2 times]

  • 2016 Fan, QY; Chai, CC; Wei, Q; Yang, YT, " Two novel silicon phases with direct band gaps", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 18, Page 12905-12913. (Details and Link to paper) [Cited 4 times]

  • 2016 Jin, Y; Fang, MH; Grinberg, M; Mahlik, S; Lesniewski, T; Brik, MG; Luo, GY; Lin, JG; Liu, RS, " Narrow Red Emission Band Fluoride Phosphor KNaSiF6:Mn4+ for Warm White Light-Emitting Diodes", ACS APPLIED MATERIALS & INTERFACES, Vol 8, Issue 18, Page 11194-11203. (Details and Link to paper) [Cited 16 times]

  • 2016 Xu, PT; Milstein, TJ; Mallouk, TE, " Flat-Band Potentials of Molecularly Thin Metal Oxide Nanosheets", ACS APPLIED MATERIALS & INTERFACES, Vol 8, Issue 18, Page 11539-11547. (Details and Link to paper)

  • 2016 Borstad, GM; Batyrev, IG; Ciezak-Jenkins, JA, " Cyanoacetohydrazide under Pressure: Chemical Changes in a Hydrogen-Bonded Material", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 120, Issue 17, Page 2712-2719. (Details and Link to paper)

  • 2016 Alsayoud, AQ; Rao, MV; Edwards, AN; Deymier, PA; Muralidharan, K; Potter, BG; Runge, K; Lucas, P, " Structure of ZnCl2 Melt. Part I: Raman Spectroscopy Analysis Driven by Ab Initio Methods", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 120, Issue 17, Page 4174-4181. (Details and Link to paper) [Cited 2 times]

  • 2016 Nichol, A; Ackland, GJ, " Property trends in simple metals: An empirical potential approach", PHYSICAL REVIEW B, Vol 93, Issue 18, Article No. 184101. (Details and Link to paper)

  • 2016 Seppala, A; Puhakka, E; Olin, M, " Effect of layer charge on the crystalline swelling of Na+, K+ and Ca2+ montmorillonites: DFT and molecular dynamics studies", CLAY MINERALS, Vol 51, Issue 2, Page 197-211. (Details and Link to paper)

  • 2016 Zeng, W; Liu, QJ; Liu, ZT, " First-principles study of the structural, elastic, mechanical, electronic, and optical properties of cubic Mg2TiO4", MOSCOW UNIVERSITY PHYSICS BULLETIN, Vol 71, Issue 3, Page 272-278. (Details and Link to paper)

  • 2016 Hetmanczyk, J; Hetmanczyk, L; Migdal-Mikuli, A; Mikuli, E, " Vibrational and reorientational dynamics, crystal structure and solid-solid phase transition studies in [Ca(H2O)(6)]Cl-2 supported by theoretical (DFT) calculations", JOURNAL OF RAMAN SPECTROSCOPY, Vol 47, Issue 5, Page 591-601. (Details and Link to paper)

  • 2016 Araki, S; Gao, B; Nishizawa, S; Nakano, S; Kakimoto, K, " Total pressure-controlled PVT SiC growth for polytype stability during using 2D nucleation theory", CRYSTAL RESEARCH AND TECHNOLOGY, Vol 51, Issue 5, Page 344-348. (Details and Link to paper)

  • 2016 Maurer, RJ; Ruiz, VG; Camarillo-Cisneros, J; Liu, W; Ferri, N; Reuter, K; Tkatchenko, A, " Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory", PROGRESS IN SURFACE SCIENCE, Vol 91, Issue 2, Page 72-100. (Details and Link to paper) [Cited 12 times]

  • 2016 Fan, QY; Chai, CC; Wei, Q; Yang, YT, " The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide", MATERIALS, Vol 9, Issue 5, Article No. 333. (Details and Link to paper)

  • 2016 Hu, M; Ma, MD; Zhao, ZS; Yu, DL; He, JL, " Superhard sp(2)-sip(3) hybrid carbon allotropes with tunable electronic properties", AIP ADVANCES, Vol 6, Issue 5, Article No. 55020. (Details and Link to paper) [Cited 2 times]

  • 2016 Needs, RJ; Pickard, CJ, " Perspective: Role of structure prediction in materials discovery and design", APL MATERIALS, Vol 4, Issue 5, Article No. 53210. (Details and Link to paper) [Cited 7 times]

  • 2016 Zhang, Z; Zhao, Q; Li, Y; Ouyang, XP, " Electronic structure and optical properties of CsI, CsI(Ag), and CsI(Tl)", JOURNAL OF THE KOREAN PHYSICAL SOCIETY, Vol 68, Issue 9, Page 1069-1074. (Details and Link to paper)

  • 2016 Schusteritsch, G; Uhrin, M; Pickard, CJ, " Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material", NANO LETTERS, Vol 16, Issue 5, Page 2975-2980. (Details and Link to paper) [Cited 9 times]

  • 2016 Zhang, Q; Wei, Q; Yan, HY; Fan, QY; Zhu, XM; Zhang, JQ; Zhang, DY, " Mechanical and Electronic Properties of P4(2)/mnm Silicon Carbides", ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, Vol 71, Issue 5, Page 387-396. (Details and Link to paper) [Cited 2 times]

  • 2016 Potticary, J; Terry, LR; Bell, C; Papanikolopoulos, AN; Christianen, PCM; Engelkamp, H; Collins, AM; Fontanesi, C; Kociok-Kohn, G; Crampin, S; Da Como, E; Hall, SR, " An unforeseen polymorph of coronene by the application of magnetic fields during crystal growth", NATURE COMMUNICATIONS, Vol 7, Article No. 11555. (Details and Link to paper)

  • 2016 Han, SJ; Bai, CY; Zhang, BB; Yang, ZH; Pan, SL, " Synthesis, structure and optical properties of two isotypic crystals, Na3MO4Cl (M=W, Mo)", JOURNAL OF SOLID STATE CHEMISTRY, Vol 237, Page 14-18. (Details and Link to paper)

  • 2016 Hadi, MA, " New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC", COMPUTATIONAL MATERIALS SCIENCE, Vol 117, Page 422-427. (Details and Link to paper) [Cited 3 times]

  • 2016 Liu, C; Hu, M; Luo, K; Cui, L; Yu, DL; Zhao, ZS; He, JL, " Novel high-pressure phases of AlN: A first-principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 117, Page 496-501. (Details and Link to paper) [Cited 4 times]

  • 2016 Goumri-Said, S; Ahmed, R; Kanoun, MB, " Density-functional theory study of high hydrogen content complex hydrides Mg(BH4)(2) at low temperature", RENEWABLE ENERGY, Vol 90, Page 114-119. (Details and Link to paper) [Cited 2 times]

  • 2016 Liu, HY; Li, YS; Tian, FY; Li, GT, " Influence of main-group element on half-metallic properties in half-Heusler compound", MODERN PHYSICS LETTERS B, Vol 30, Issue 11, Article No. 1650206. (Details and Link to paper)

  • 2016 Hashimoto, M; Kitaoka, S; Muto, S; Tatsumi, K; Obata, Y, " The microstructure of scale formed by oxynitriding of Ti and exhibiting significant apatite-forming ability", JOURNAL OF MATERIALS RESEARCH, Vol 31, Issue 8, Page 1004-1011. (Details and Link to paper)

  • 2016 Packwood, D; Kermode, J; Mones, L; Bernstein, N; Woolley, J; Gould, N; Ortner, C; Csanyi, G, " A universal preconditioner for simulating condensed phase materials", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 16, Article No. 164109. (Details and Link to paper)

  • 2016 Wu, K; Yang, ZH; Pan, SL, " Na2Hg3M2S8 (M = Si, Ge, and Sn): New Infrared Nonlinear Optical Materials with Strong Second Harmonic Generation Effects and High Laser-Damage Thresholds", CHEMISTRY OF MATERIALS, Vol 28, Issue 8, Page 2795-2801. (Details and Link to paper) [Cited 19 times]

  • 2016 Ye, CH; Chen, JS; Xu, MJ; Wei, X; Lu, H, " Multi-scale simulation of nanoindentation on cast Inconel 718 and NbC precipitate for mechanical properties prediction", MICROSTRUCTURE AND PROCESSING, Vol 662, Page 385-394. (Details and Link to paper)

  • 2016 Kuerbanjiang, B; Nedelkoski, Z; Kepaptsoglou, D; Ghasemi, A; Glover, SE; Yamada, S; Saerbeck, T; Ramasse, QM; Hasnip, PJ; Hase, TPA; Bell, GR; Hamaya, K; Hirohata, A; Lazarov, VK, " The role of chemical structure on the magnetic and electronic properties of Co2FeAl0.5Si0.5/Si(111) interface", APPLIED PHYSICS LETTERS, Vol 108, Issue 17, Article No. 172412. (Details and Link to paper) [Cited 3 times]

  • 2016 Cantatore, V; Panas, I, " Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 15, Article No. 151102. (Details and Link to paper) [Cited 3 times]

  • 2016 Moran, RF; McKay, D; Pickard, CJ; Berry, AJ; Griffin, JM; Ashbrook, SE, " Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 15, Page 10173-10181. (Details and Link to paper) [Cited 2 times]

  • 2016 Fan, XB; Xu, PT; Li, YC; Zhou, DK; Sun, YF; Nguyen, MAT; Terrones, M; Mallouk, TE, " Controlled Exfoliation of MoS2 Crystals into Trilayer Nanosheets", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 15, Page 5143-5149. (Details and Link to paper) [Cited 19 times]

  • 2016 Cheng, XB; Hou, TZ; Zhang, R; Peng, HJ; Zhao, CZ; Huang, JQ; Zhang, Q, " Dendrite-Free Lithium Deposition Induced by Uniformly Distributed Lithium Ions for Efficient Lithium Metal Batteries", ADVANCED MATERIALS, Vol 28, Issue 15, Page 2888-2895. (Details and Link to paper) [Cited 33 times]

  • 2016 Zhou, ML; Kang, L; Yao, JY; Lin, ZS; Wu, YC; Chen, CT, " Midinfrared Nonlinear Optical Thiophosphates from LiZnPS4 to AgZnPS4: A Combined Experimental and Theoretical Study", INORGANIC CHEMISTRY, Vol 55, Issue 8, Page 3724-3726. (Details and Link to paper) [Cited 10 times]

  • 2016 Zhang, H; Wu, XZ; Li, DD; Jin, SF; Chen, X; Zhang, T; Lin, ZP; Shen, SJ; Yuan, DD; Chen, XL, " Ca2O3Fe2.6S2: an antiferromagnetic Mott insulator at proximity to bad metal", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 28, Issue 14, Article No. 145701. (Details and Link to paper)

  • 2016 Mayo, M; Griffith, KJ; Pickard, CJ; Morris, AJ, " Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries", CHEMISTRY OF MATERIALS, Vol 28, Issue 7, Page 2011-2021. (Details and Link to paper) [Cited 9 times]

  • 2016 Luo, M; Song, YX; Lin, CS; Ye, N; Cheng, WD; Long, XF, " Molecular Engineering as an Approach To Design a New Beryllium-Free Fluoride Carbonate as a Deep-Ultraviolet Nonlinear Optical Material", CHEMISTRY OF MATERIALS, Vol 28, Issue 7, Page 2301-2307. (Details and Link to paper) [Cited 10 times]

  • 2016 Zhang, H; Fan, LW; Dong, HL; Zhang, PP; Nie, KQ; Zhong, J; Li, YY; Guo, JH; Sun, XH, " Spectroscopic Investigation of Plasma-Fluorinated Monolayer Graphene and Application for Gas Sensing", ACS APPLIED MATERIALS & INTERFACES, Vol 8, Issue 13, Page 8652-8661. (Details and Link to paper) [Cited 2 times]

  • 2016 Huang, BL, " 4f Fine-Structure Levels as the Dominant Error in the Electronic Structures of Binary Lanthanide Oxides", JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol 37, Issue 9, Page 825-835. (Details and Link to paper) [Cited 8 times]

  • 2016 Zhang, BL, " Design novel hard materials B3N4 via first-principles calculation", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 663, Page 862-866. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, K; Robelin, C; Wu, Z; Li, CH; Xie, LD; Chartrand, P, " Thermodynamic description of the AgCl-CoCl2-InCl3-NaCl system", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 663, Page 885-898. (Details and Link to paper)

  • 2016 Fahlquist, H; Moser, D; Noreus, D; Refson, K; Parker, SF, " Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H-5], BaH2Mg5[Co(-I)H-4](2), and RbH2Mg5[Co(-I)H4Ni(0)H-4] via Easily Polarizable Hydride Ligands", INORGANIC CHEMISTRY, Vol 55, Issue 7, Page 3576-3582. (Details and Link to paper)

  • 2016 Sun, J; Muruganathan, M; Mizuta, H, " Room temperature detection of individual molecular physisorption using suspended bilayer graphene", SCIENCE ADVANCES, Vol 2, Issue 4,. (Details and Link to paper) [Cited 7 times]

  • 2016 Zhang, YH; Chai, CC; Fan, QY; Yang, YT; Xing, MJ, " Mechanical and electronic properties of Si-Ge alloy in Cmmm structure", CHINESE JOURNAL OF PHYSICS, Vol 54, Issue 2, Page 298-307. (Details and Link to paper)

  • 2016 Callear, SK; Silverwood, IP; Chutia, A; Catlow, CRA; Parker, SF, " The reaction of formic acid with Raney (TM) copper", SCIENCES, Vol 472, Issue 2188,. (Details and Link to paper)

  • 2016 Hao, AM; Bai, J; Luo, SH; Qi, XW, " First Principles Investigation of Electronic Property and High Pressure Phase Stability of SmN", CHINESE JOURNAL OF CHEMICAL PHYSICS, Vol 29, Issue 2, Page 219-222. (Details and Link to paper)

  • 2016 Zheng, SK, " First-principles calculations of Ca/F co-doped anatase TiO2", KUWAIT JOURNAL OF SCIENCE, Vol 43, Issue 2, Page 162-171. (Details)

  • 2016 Liu, QJ; Qin, H; Liu, ZT, " A Density Functional Theory Study of Codoping Characteristics of Sulfur with Alkaline Earth in Delafossite CuAlO2", COMMUNICATIONS IN THEORETICAL PHYSICS, Vol 65, Issue 4, Page 527-530. (Details)

  • 2016 Cui, XM; Bai, PC; Hou, XH; Liu, F; Wang, XX; Zhao, LL; Chen, MY, " Relationship between Structural Stabilities and Electronic Structures of Mg17Al12, Al2Ca, Al2Nd and Al2Er Intermetallic Compounds Studied by First-principles", RARE METAL MATERIALS AND ENGINEERING, Vol 45, Issue 4, Page 1044-1049. (Details)

  • 2016 Fan, QY; Wei, Q; Chai, CC; Yan, HY; Zhang, MG; Zhang, ZX; Zhang, JQ; Zhang, DY, " Structural, anisotropic and thermodynamic properties of boron carbide: First principles calculations", INDIAN JOURNAL OF PURE & APPLIED PHYSICS, Vol 54, Issue 4, Page 227-235. (Details)

  • 2016 Fan, QY; Chai, CC; Wei, Q; Zhou, PK; Zhang, JQ; Yang, YT, " Si-96: A New Silicon Allotrope with Interesting Physical Properties", MATERIALS, Vol 9, Issue 4, Article No. 284. (Details and Link to paper)

  • 2016 Sovago, I; Wang, WB; Qiu, DW; Raijada, D; Rantanen, J; Grohganz, H; Rades, T; Bond, AD; Lobmann, K, " Properties of the Sodium Naproxen-Lactose-Tetrahydrate Co-Crystal upon Processing and Storage", MOLECULES, Vol 21, Issue 4, Article No. 509. (Details and Link to paper)

  • 2016 Bernert, T; Ley, MB; Ruiz-Fuertes, J; Fischer, M; Felderhoff, M; Weidenthaler, C, " Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study", AND MATERIALS, Vol 72, Page 232-240. (Details and Link to paper)

  • 2016 Jackson, ML; Burr, PA; Grimes, RW, " Resolving the structure of TiBe12", AND MATERIALS, Vol 72, Page 277-280. (Details and Link to paper)

  • 2016 Matsui, Y; Mizoguchi, T, " First principles calculation of oxygen K edge absorption spectrum of acetic acid: Relationship between the spectrum and molecular dynamics", CHEMICAL PHYSICS LETTERS, Vol 649, Page 92-96. (Details and Link to paper)

  • 2016 Maeda, T; Gong, WY; Wada, T, " Crystallographic and optical properties and band structures of CuInSe2, CuIn3Se5, and CuIn5Se8 phases in Cu-poor Cu2Se-In2Se3 pseudo-binary system", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 55, Issue 4,. (Details and Link to paper) [Cited 3 times]

  • 2016 Nishihara, H; Maeda, T; Shigemi, A; Wada, T, " First-principles study of defect formation in the photovoltaic semiconductor Cu2SnS3 for comparison with Cu2ZnSnS4 and CuInSe2", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 55, Issue 4,. (Details and Link to paper)

  • 2016 Watts, AE; Maruyoshi, K; Hughes, CE; Brown, SP; Harris, KDM, " Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 4, Page 1798-1804. (Details and Link to paper) [Cited 4 times]

  • 2016 Hojamberdiev, M; Bekheet, MF; Zahedi, E; Wagata, H; Kamei, Y; Yubuta, K; Gurlo, A; Matsushita, N; Domen, K; Teshima, K, " New Dion-Jacobson Phase Three-Layer Perovskite CsBa2Ta3O10 and Its Conversion to Nitrided Ba2Ta3O10 Nanosheets via a Nitridation-Protonation-Intercalation-Exfoliation Route for Water Splitting", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 4, Page 2302-2308. (Details and Link to paper)

  • 2016 Bell, BDC; Murphy, ST; Burr, PA; Comstock, RJ; Partezana, JM; Grimes, RW; Wenman, MR, " The influence of alloying elements on the corrosion of Zr alloys", CORROSION SCIENCE, Vol 105, Page 36-43. (Details and Link to paper)

  • 2016 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " Structural, elastic and thermodynamic properties of the tetragonal structure of germanium carbonitride", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 91, Page 106-113. (Details and Link to paper)

  • 2016 Sun, KW; Litvinchuk, AP; Tapp, J; Moller, A, " Synthesis, crystal structures, magnetic properties, and lattice dynamics of Ba2XCu(OH)[V2O7] with X=Cl, Br", JOURNAL OF SOLID STATE CHEMISTRY, Vol 236, Page 69-77. (Details and Link to paper)

  • 2016 Atuchin, VV; Goloshumova, AA; Isaenko, LI; Jiang, XX; Lobanov, SI; Zhang, ZM; Lin, ZS, " Crystal growth and electronic structure of low-temperature phase SrMgF4", JOURNAL OF SOLID STATE CHEMISTRY, Vol 236, Page 89-93. (Details and Link to paper)

  • 2016 Turban, DHP; Teobaldi, G; O'Regan, DD; Hine, NDM, " Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT", PHYSICAL REVIEW B, Vol 93, Issue 16, Article No. 165102. (Details and Link to paper) [Cited 6 times]

  • 2016 Ascherl, L; Sick, T; Margraf, JT; Lapidus, SH; Calik, M; Hettstedt, C; Karaghiosoff, K; Doblinger, M; Clark, T; Chapman, KW; Auras, F; Bein, T, " Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks", NATURE CHEMISTRY, Vol 8, Issue 4, Page 310-316. (Details and Link to paper) [Cited 28 times]

  • 2016 Nieto, CI; Cabildo, P; Claramunt, RM; Cornago, P; Sanz, D; Torralba, MC; Torres, MR; Ferraro, MB; Alkorta, I; Marin-Luna, M; Elguero, J, " The structure of beta-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations", STRUCTURAL CHEMISTRY, Vol 27, Issue 2, Page 705-730. (Details and Link to paper) [Cited 2 times]

  • 2016 Tunghathaithip, N; Pakornchote, T; Phaisangittisakul, N; Bovornratanaraks, T; Pinsook, U, " Pressure effects on hydrogen atoms near the metal plane in the HCP phase of rare-earth metal trihydrides", SOLID STATE COMMUNICATIONS, Vol 231, Page 48-52. (Details and Link to paper)

  • 2016 Jiao, Z; Liu, QJ; Liu, FS; Wang, WP; Wang, YG; Li, Y; Liu, ZT, " Electronic and Mechanical Properties of Tetragonal Nb2Al Under High Pressure: First-Principles Calculations", BRAZILIAN JOURNAL OF PHYSICS, Vol 46, Issue 2, Page 213-219. (Details and Link to paper) [Cited 3 times]

  • 2016 Wang, LP; Cui, LC; Lu, ZB; Zhou, H, " Understanding the unusual friction behavior of hydrogen-free diamond-like carbon films in oxygen atmosphere by first-principles calculations", CARBON, Vol 100, Page 556-563. (Details and Link to paper)

  • 2016 Li, YP; Han, C; Zhang, CL; Jia, K; Han, PD; Wu, XL, " Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe", COMPUTATIONAL MATERIALS SCIENCE, Vol 115, Page 170-176. (Details and Link to paper)

  • 2016 Wehinger, B; Bosak, A; Nazzareni, S; Antonangeli, D; Mirone, A; Chaplot, SL; Mittal, R; Ohtani, E; Shatskiy, A; Saxena, S; Ghose, S; Krisch, M, " Dynamical and elastic properties of MgSiO3 perovskite (bridgmanite)", GEOPHYSICAL RESEARCH LETTERS, Vol 43, Issue 6, Page 2568-2575. (Details and Link to paper) [Cited 3 times]

  • 2016 Calvino, M; Trejo, A; Crisostomo, MC; Iturrios, MI; Carvajal, E; Cruz-Irisson, M, " Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC", THEORETICAL CHEMISTRY ACCOUNTS, Vol 135, Issue 4, Article No. 104. (Details and Link to paper)

  • 2016 Wen, M; Su, X; Wu, HP; Lu, JJ; Yang, ZH; Pan, SL, " NaBa4(GaB4O9)(2)X-3 (X = Cl, Br) with NLO-Active GaO4 Tetrahedral Unit: Experimental and ab Initio Studies", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 11, Page 6190-6197. (Details and Link to paper) [Cited 2 times]

  • 2016 Yang, D; Wei, LL; Chao, XL; Yang, ZP; Zhou, XY, " First-principles calculation of the effects of Li-doping on the structure and piezoelectricity of (K0.5Na0.5)NbO3 lead-free ceramics", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 11, Page 7702-7706. (Details and Link to paper)

  • 2016 Liu, Y; Liu, TH; Bi, SX; An, W; Li, GB; Tian, GS; Jiao, H; Jing, XP, " Correlation Between the Body Color of YAlO3 and Its Defect Equilibrium", CHINESE JOURNAL OF INORGANIC CHEMISTRY, Vol 32, Issue 3, Page 491-498. (Details)

  • 2016 Atuchin, VV; Vinnik, DA; Gavrilova, TA; Gudkova, SA; Isaenko, LI; Jiang, XX; Pokrovsky, LD; Prosvirin, IP; Mashkovtseva, LS; Lin, ZS, " Flux Crystal Growth and the Electronic Structure of BaFe12O19 Hexaferrite", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 9, Page 5114-5123. (Details and Link to paper) [Cited 4 times]

  • 2016 Zhao, SG; Kang, L; Shen, YG; Wang, XD; Asghar, MA; Lin, ZS; Xu, YY; Zeng, SY; Hong, MC; Luo, JH, " Designing a Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material without a Structural Instability Problem", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 9, Page 2961-2964. (Details and Link to paper) [Cited 20 times]

  • 2016 Wu, Q; Liu, HM; Jiang, FC; Kang, L; Yang, L; Lin, ZS; Hu, ZG; Chen, XG; Meng, XG; Qin, JG, " RbIO3 and RbIO2F2: Two Promising Nonlinear Optical Materials in Mid-IR Region and Influence of Partially Replacing Oxygen with Fluorine for Improving Laser Damage Threshold", CHEMISTRY OF MATERIALS, Vol 28, Issue 5, Page 1413-1418. (Details and Link to paper) [Cited 8 times]

  • 2016 Ding, KN; Wen, LL; Xu, LT; Wu, HD; Ye, YG; Zhang, YF, " Predicting the Electronic and Optical Properties of IB Metals Doped Monoclinic BiVO4: First Principle Calculations", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol 116, Issue 5, Page 388-395. (Details and Link to paper) [Cited 2 times]

  • 2016 Wu, WK; Zhang, LN; Liu, SD; Ren, HR; Zhou, XY; Li, H, " Liquid-Liquid Phase Transition in Nanoconfined Silicon Carbide", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 8, Page 2815-2822. (Details and Link to paper) [Cited 3 times]

  • 2016 Papulovskiy, ES; Shubin, AA; Lapina, OB, " First principles calculation of the stacking fault in (111) low-temperature metastable alumina", JOURNAL OF STRUCTURAL CHEMISTRY, Vol 57, Issue 2, Page 294-300. (Details and Link to paper)

  • 2016 Terskikh, VV; Pawsey, S; Ripmeester, JA, " High-field solid-state Cl-35 NMR in selenium(IV) and tellurium(IV) hexachlorides", JOURNAL OF STRUCTURAL CHEMISTRY, Vol 57, Issue 2, Page 308-318. (Details and Link to paper)

  • 2016 Nour, S; Widdifield, CM; Kobera, L; Burgess, KMN; Errulat, D; Terskikh, VV; Bryce, DL, " Oxygen-17 NMR spectroscopy of water molecules in solid hydrates", CANADIAN JOURNAL OF CHEMISTRY, Vol 94, Issue 3, Page 189-197. (Details and Link to paper)

  • 2016 Zhou, WL; Zhao, ZY, " Electronic structures of efficient MBiO3 (M = Li, Na, K, Ag) photocatalyst", CHINESE PHYSICS B, Vol 25, Issue 3, Article No. 37102. (Details and Link to paper)

  • 2016 Wu, GH; Zheng, SK; Yan, XB, " Electronic and optical properties of Mn-S co-doped anatase TiO2 from first-principles calculations", MATERIALS SCIENCE-POLAND, Vol 34, Issue 1, Page 38-44. (Details and Link to paper)

  • 2016 Hetmanczyk, J; Hetmanczyk, L, " Raman light scattering, infrared absorption and neutron scattering studies of the phase transition and reorientational dynamics of H2O ligands and ClO4- anions in [Ca(H2O)(4)](ClO4)(2)", VIBRATIONAL SPECTROSCOPY, Vol 83, Page 26-35. (Details and Link to paper)

  • 2016 Dracinsky, M; Bour, P; Hodgkinson, P, " Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol 12, Issue 3, Page 968-973. (Details and Link to paper) [Cited 10 times]

  • 2016 Berzins, A; Actins, A, " Why Do Chemically Similar Pharmaceutical Molecules Crystallize in Different Structures: A Case of Droperidol and Benperidol", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 3, Page 1643-1653. (Details and Link to paper)

  • 2016 Braun, DE; Nartowski, KP; Khimyak, YZ; Morris, KR; Byrn, SR; Griesser, UJ, " Structural Properties, Order-Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms", MOLECULAR PHARMACEUTICS, Vol 13, Issue 3, Page 1012-1029. (Details and Link to paper) [Cited 8 times]

  • 2016 Weiss, F; Kubel, F; Galvez, O; Hoelzel, M; Parker, SF; Baloh, P; Iannarelli, R; Rossi, MJ; Grothe, H, " Metastable Nitric Acid Trihydrate in Ice Clouds", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 55, Issue 10, Page 3276-+. (Details and Link to paper) [Cited 3 times]

  • 2016 Motamarri, P; Gavini, V; Blesgen, T, " Tucker-tensor algorithm for large-scale Kohn-Sham density functional theory calculations", PHYSICAL REVIEW B, Vol 93, Issue 12, Article No. 125104. (Details and Link to paper) [Cited 3 times]

  • 2016 Aydin, S; Tatar, A; Ciftci, YO, " Some new members of MAX family including light-elements: Nanolayered Hf2XY (X= Al, Si, P and Y=B, C, N)", SOLID STATE SCIENCES, Vol 53, Page 44-55. (Details and Link to paper)

  • 2016 Gregoire, B; Erastova, V; Geatches, DL; Clark, SJ; Greenwell, HC; Fraser, DG, " Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals", GEOCHIMICA ET COSMOCHIMICA ACTA, Vol 176, Page 239-258. (Details and Link to paper) [Cited 3 times]

  • 2016 Fan, QY; Chai, CC; Wei, Q; Yang, Q; Zhou, PK; Xing, MJ; Yang, YT, " Mechanical and electronic properties of Si, Ge and their alloys in P4(2)/mnm structure", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 43, Page 187-195. (Details and Link to paper) [Cited 5 times]

  • 2016 Kamiyama, E; Matsutani, R; Suwa, R; Vanhellemont, J; Sueoka, K, " The Hakoniwa method, an approach to predict material properties based on statistical thermodynamics and ab initio calculations", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 43, Page 209-213. (Details and Link to paper) [Cited 4 times]

  • 2016 Levushkina, VS; Spassky, DA; Aleksanyan, EM; Brik, MG; Tretyakova, MS; Zadneprovski, BI; Belsky, AN, " Bandgap engineering of the LuxY1-xPO4 mixed crystals", JOURNAL OF LUMINESCENCE, Vol 171, Page 33-39. (Details and Link to paper) [Cited 2 times]

  • 2016 Roy, T; Chakrabarti, A, " Possibility of martensite transition in Pt-Y-Ga (Y = Cr, Mn, and Fe) system: An ab-initio calculation of the bulk mechanical, electronic and magnetic properties", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 401, Page 929-937. (Details and Link to paper) [Cited 4 times]

  • 2016 Kong, QR; Yang, Y; Liu, LL; Bian, Q; Lei, BH; Li, LP; Yang, ZH; Su, Z; Pan, SL, " Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6", JOURNAL OF MATERIALS RESEARCH, Vol 31, Issue 4, Page 488-494. (Details and Link to paper)

  • 2016 He, CN; Huang, WQ; Xu, L; Yang, YC; Zhou, BX; Huang, GF; Peng, P; Liu, WM, " Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects", SCIENTIFIC REPORTS, Vol 6, Article No. 22267. (Details and Link to paper) [Cited 3 times]

  • 2016 Li, LP; Yang, ZH; Lei, BH; Kong, QR; Lee, MH; Zhang, BB; Pan, SL; Zhang, J, " Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 8, Page 6077-6084. (Details and Link to paper)

  • 2016 Liu, LL; Yang, Y; Dong, XY; Zhang, BB; Wang, Y; Yang, ZH; Pan, SL, " Design and Syntheses of Three Novel Carbonate Halides: Cs3Pb2(CO3)(3)I, KBa2(CO3)(2)F, and RbBa2(CO3)(2)F", CHEMISTRY-A EUROPEAN JOURNAL, Vol 22, Issue 9, Page 2944-2954. (Details and Link to paper) [Cited 3 times]

  • 2016 Chen, S; Xu, ZP; Li, JC, " The observation of oxygen-oxygen interactions in ice", NEW JOURNAL OF PHYSICS, Vol 18, Article No. 23052. (Details and Link to paper)

  • 2016 Fujito, H; Kunioku, H; Kato, D; Suzuki, H; Higashi, M; Kageyama, H; Abe, R, " Layered Perovskite Oxychloride Bi4NbO8Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 138, Issue 7, Page 2082-2085. (Details and Link to paper) [Cited 19 times]

  • 2016 Williams, RC; Xiao, F; Thomas, IO; Clark, SJ; Lancaster, T; Cornish, GA; Blundell, SJ; Hayes, W; Paul, AK; Felser, C; Jansen, M, " Muon-spin relaxation study of the double perovskite insulators Sr2BOsO6 (B = Fe, Y, In)", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 28, Issue 7, Article No. 76001. (Details and Link to paper)

  • 2016 Aramini, M; Niskanen, J; Cavallari, C; Pontiroli, D; Musazay, A; Krisch, M; Hakala, M; Huotari, S, " Probing the thermal stability and the decomposition mechanism of a magnesium-fullerene polymer via X-ray Raman spectroscopy, X-ray diffraction and molecular dynamics simulations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 7, Page 5366-5371. (Details and Link to paper)

  • 2016 Huang, ZJ; Wang, ZX; Jing, Q; Guo, HJ; Li, XH; Yang, ZH, " Investigation on the effect of Na doping on structure and Li-ion kinetics of layered LiNi0.6Co0.2Mn0.2O2 cathode material", ELECTROCHIMICA ACTA, Vol 192, Page 120-126. (Details and Link to paper) [Cited 6 times]

  • 2016 Tse, G; Yu, DP, " The bandgap distribution investigated across the strain-induced bending ZnO nanowire", MODERN PHYSICS LETTERS B, Vol 30, Issue 5, Article No. 1650048. (Details and Link to paper)

  • 2016 Valakh, MY; Litvinchuk, AP; Dzhagan, VM; Yukhymchuk, VO; Yaremko, AM; Romanyuk, YA; Guc, M; Bodnar, IV; Perez-Rodriguez, A; Zahn, DRT, " Fermi resonance in the phonon spectra of quaternary chalcogenides of the type Cu2ZnGeS4", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 28, Issue 6, Article No. 65401. (Details and Link to paper) [Cited 4 times]

  • 2016 Shu, Y; Hu, WT; Liu, ZY; Shen, GY; Xu, B; Zhao, ZS; He, JL; Wang, YB; Tian, YJ; Yu, DL, " Coexistence of multiple metastable polytypes in rhombohedral bismuth", SCIENTIFIC REPORTS, Vol 6, Article No. 20337. (Details and Link to paper)

  • 2016 Jung, MC; Lee, YM; Lee, HK; Park, J; Raga, SR; Ono, LK; Wang, S; Leyden, MR; Yu, BD; Hong, S; Qi, YB, " The presence of CH3NH2 neutral species in organometal halide perovskite films", APPLIED PHYSICS LETTERS, Vol 108, Issue 7, Article No. 73901. (Details and Link to paper) [Cited 6 times]

  • 2016 Li, SF; Liu, BW; Zhang, MJ; Fan, YH; Zeng, HY; Guo, GC, " Syntheses, Structures, and Nonlinear Optical Properties of Two Sulfides Na2In2MS6 (M = Si, Ge)", INORGANIC CHEMISTRY, Vol 55, Issue 4, Page 1480-1485. (Details and Link to paper) [Cited 11 times]

  • 2016 Roknuzzaman, M; Hadi, MA; Abden, MJ; Nasir, MT; Islam, AKMA; Ali, MS; Ostrikov, K; Naqib, SH, " Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study", COMPUTATIONAL MATERIALS SCIENCE, Vol 113, Page 148-153. (Details and Link to paper) [Cited 3 times]

  • 2016 Hu, W; Shan, P; Sun, TQ; Liu, HD; Zhang, JM; Liu, XW; Kong, YF; Xu, JJ, " Preparation, nonlinear optical properties, and theoretical analysis of the non-centrosymmetric bismuth oxyfluoride, Bi7F11O5", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 658, Page 788-794. (Details and Link to paper) [Cited 2 times]

  • 2016 Wang, XY; Huang, YJ; Zhong, ZP; Pan, ZG; Liu, CQ, " Theoretical investigation of cadmium vapor adsorption on kaolinite surfaces with DFT calculations", FUEL, Vol 166, Page 333-339. (Details and Link to paper)

  • 2016 Chen, XL; Zhang, FF; Liu, LL; Lei, BH; Dong, XY; Yang, ZH; Lia, HY; Pan, SL, " Li3AlSiO5: the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 6, Page 4362-4369. (Details and Link to paper)

  • 2016 Jiang, XX; Molokeev, MS; Li, W; Wu, SF; Lin, ZS; Wu, YC; Chen, CT, " The mechanism of the area negative thermal expansion in KBe2BO3F2 family crystals: A first-principles study", JOURNAL OF APPLIED PHYSICS, Vol 119, Issue 5, Article No. 55901. (Details and Link to paper)

  • 2016 Li, HF; Guo, YZ; Robertson, J; Okuno, Y, " Ab-initio simulations of higher Miller index Si:SiO2 interfaces for fin field effect transistor and nanowire transistors", JOURNAL OF APPLIED PHYSICS, Vol 119, Issue 5, Article No. 54103. (Details and Link to paper)

  • 2016 Mazdziarz, M; Moscicki, T, " Structural, mechanical, optical, thermodynamical and phonon properties of stable ReB2 polymorphs from density functional calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 657, Page 878-888. (Details and Link to paper) [Cited 4 times]

  • 2016 Benarous, N; Cherouana, A; Aubert, E; Durand, P; Dahaoui, S, " Synthesis, characterization, crystal structure and DFT study of two new polymorphs of a Schiff base (E)-2-((2,6-dichlorobenzylidene) amino)benzonitrile", JOURNAL OF MOLECULAR STRUCTURE, Vol1105, Page 186-193. (Details and Link to paper) [Cited 3 times]

  • 2016 Baumgartner, B; Bojdys, MJ; Skrinjar, P; Unterlass, MM, " Design Strategies in Hydrothermal Polymerization of Polyimides", MACROMOLECULAR CHEMISTRY AND PHYSICS, Vol 217, Issue 3, Page 485-500. (Details and Link to paper)

  • 2016 Ma, CG; Liu, DX; Hu, TP; Wang, Y; Tian, Y; Brik, MG, " Ab Initio Calculations of the Structural, Electronic and Elastic Properties of the MZN(2) (M = Be, Mg; Z = C, Si) Chalcopyrite Semiconductors", SCIENCE OF ADVANCED MATERIALS, Vol 8, Issue 2, Page 466-475. (Details and Link to paper)

  • 2016 Caputo, R, " An Insight into Sodiation of Antimony from First-Principles Crystal Structure Prediction", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 2, Page 999-1010. (Details and Link to paper)

  • 2016 Ishimoto, T; Ito, Y; Tada, T; Oike, R; Nakamura, T; Amezawa, K; Koyama, M, " Theoretical study on temperature effect of electronic structure and spin state in LaCoO3 by using density functional theory", SOLID STATE IONICS, Vol 285, Page 195-201. (Details and Link to paper) [Cited 3 times]

  • 2016 Chen, PY; Zhang, L; Zhu, SG; Cheng, GB, " Intermolecular Interactions, Thermodynamic Properties, Detonation Performance, and Sensitivity of TNT/CL-20 Cocrystal Explosive", CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, Vol 35, Issue 2, Page 246-256. (Details)

  • 2016 Zhang, H; Jin, SF; Guo, LW; Shen, SJ; Lin, ZP; Chen, XL, " Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2 layer", CHINESE PHYSICS B, Vol 25, Issue 2, Article No. 26101. (Details and Link to paper) [Cited 2 times]

  • 2016 An, L; Yan, HJ; Chen, X; Li, B; Xia, ZH; Xia, DG, " Catalytic performance and mechanism of N-CoTi@CoTiO3 catalysts for oxygen reduction reaction", NANO ENERGY, Vol 20, Page 134-143. (Details and Link to paper) [Cited 4 times]

  • 2016 Farooq, R; Mahmood, T; Anwar, AW; Abbasi, GN, " First-principles calculation of electronic and optical properties of graphene like ZnO (G-ZnO)", SUPERLATTICES AND MICROSTRUCTURES, Vol 90, Page 165-169. (Details and Link to paper)

  • 2016 Litvinchuk, AP, " Optical properties and lattice dynamics of CuZnGeSe quaternary semiconductor: A density-functional study", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 253, Issue 2, Page 323-328. (Details and Link to paper) [Cited 6 times]

  • 2016 Fink, L; Samigullin, K; Bodach, A; Alig, E; Wagner, M; Lerner, HW, " Donor-unsupported Phosphanylmethanides Li[CH2PR2] (R = tBu, Ph) Crystal Structure of Li[CH2PtBu2] Solved by XRPD and DFT-D Calculations", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 642, Issue 3, Page 282-287. (Details and Link to paper)

  • 2016 Rychkov, D; Arkhipov, S; Boldyreva, E, " Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate", AND MATERIALS, Vol 72, Page 160-163. (Details and Link to paper)

  • 2016 Vykhodets, VB; Jarvis, EAA; Kurennykh, TE; Beketov, IV; Obukhov, SI; Samatov, OM; Medvedev, AI; Davletshin, AE; Whyte, TH, " Inhomogeneous depletion of oxygen ions in metal oxide nanoparticles", SURFACE SCIENCE, Vol 644, Page 141-147. (Details and Link to paper)

  • 2016 Salazar-Villanueva, M; Hernandez, AB; Briones, JJQ; Anota, EC; Carrillo, FS, " Influence of doping on chain-like TiO2 clusters: A DFT study", CURRENT APPLIED PHYSICS, Vol 16, Issue 2, Page 197-206. (Details and Link to paper)

  • 2016 Wang, H; Wang, YC; Lv, J; Li, Q; Zhang, LJ; Ma, YM, " CALYPSO structure prediction method and its wide application", COMPUTATIONAL MATERIALS SCIENCE, Vol 112, Page 406-415. (Details and Link to paper) [Cited 5 times]

  • 2016 Tse, G; Yu, DP, " The first principle study of electronic and optical properties in rhombohedral BiAlO3", MODERN PHYSICS LETTERS B, Vol 30, Issue 3, Article No. 1650006. (Details and Link to paper)

  • 2016 Zhang, YK; Wu, LL; Wan, B; Zhao, Y; Gao, R; Li, ZP; Zhang, JW; Gou, HY; Mao, HK, " Structural variety beyond appearance: high-pressure phases of CrB4 in comparison with FeB4", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 4, Page 2361-2368. (Details and Link to paper) [Cited 2 times]

  • 2016 Guo, ML; Gao, Y; Shao, G, " Complex doping chemistry owing to Mn incorporation in nanocrystalline anatase TiO2 powders", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 4, Page 2818-2829. (Details and Link to paper)

  • 2016 Wang, S; Tu, JG; Yuan, Y; Ma, R; Jiao, SQ, " Sodium modified molybdenum sulfide via molten salt electrolysis as an anode material for high performance sodium-ion batteries", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 4, Page 3204-3213. (Details and Link to paper) [Cited 4 times]

  • 2016 Cheng, HQ; Lv, XJ; Cao, S; Zhao, ZY; Chen, Y; Fu, WF, " Robustly photogenerating H-2 in water using FeP/CdS catalyst under solar irradiation", SCIENTIFIC REPORTS, Vol 6, Article No. 19846. (Details and Link to paper) [Cited 8 times]

  • 2016 Rubel, MHK; Takei, T; Kumada, N; Ali, MM; Miura, A; Tadanaga, K; Oka, K; Azuma, M; Yashima, M; Fujii, K; Magome, E; Moriyoshi, C; Kuroiwa, Y; Hester, JR; Aydeev, M, " Hydrothermal Synthesis, Crystal Structure, and Superconductivity of a Double-Perovskite Bi Oxide", CHEMISTRY OF MATERIALS, Vol 28, Issue 2, Page 459-465. (Details and Link to paper) [Cited 6 times]

  • 2016 Deng, HC, " Theoretical prediction of the structural, electronic, mechanical and thermodynamic properties of the binary alpha-As2Te3 and beta-As2Te3", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 656, Page 695-701. (Details and Link to paper) [Cited 5 times]

  • 2016 Jiang, YC; Gao, J; Wang, L, " Raman fingerprint for semi-metal WTe2 evolving from bulk to monolayer", SCIENTIFIC REPORTS, Vol 6, Article No. 19624. (Details and Link to paper) [Cited 19 times]

  • 2016 Liu, Y; Ojamae, L, " C-13 Chemical Shift in Natural Gas Hydrates from First-Principles Solid-State NMR Calculations", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 120, Issue 2, Page 1130-1136. (Details and Link to paper)

  • 2016 Stinson, JL; Kathmann, SM; Ford, IJ, " A classical reactive potential for molecular clusters of sulphuric acid and water", MOLECULAR PHYSICS, Vol 114, Issue 2, Page 172-185. (Details and Link to paper) [Cited 3 times]

  • 2016 Karan, S; Li, N; Zhang, YJ; He, Y; Hong, IP; Song, HJ; Lu, JT; Wang, YF; Peng, L; Wu, K; Michelitsch, GS; Maurer, RJ; Diller, K; Reuter, K; Weismann, A; Berndt, R, " Spin Manipulation by Creation of Single-Molecule Radical Cations", PHYSICAL REVIEW LETTERS, Vol 116, Issue 2, Article No. 27201. (Details and Link to paper) [Cited 11 times]

  • 2016 Wang, YG; Wen, T; Park, C; Kenney-Benson, C; Pravica, M; Yang, WG; Zhao, YS, " Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2", JOURNAL OF APPLIED PHYSICS, Vol 119, Issue 2, Article No. 25901. (Details and Link to paper)

  • 2016 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " Structural, anisotropic and electronic properties of C-96 under pressure", EUROPEAN PHYSICAL JOURNAL B, Vol 89, Issue 1, Article No. 9. (Details and Link to paper)

  • 2016 Tian, WY; Chen, HC, " Insight into the mechanical, thermodynamics and superconductor properties of NbRuB via first-principles calculation", SCIENTIFIC REPORTS, Vol 6, Article No. 19055. (Details and Link to paper)

  • 2016 Li, YW; Wang, L; Liu, HY; Zhang, YW; Hao, J; Pickard, CJ; Nelson, JR; Needs, RJ; Li, WT; Huang, YW; Errea, I; Calandra, M; Mauri, F; Ma, YM, " Dissociation products and structures of solid H2S at strong compression", PHYSICAL REVIEW B, Vol 93, Issue 2, Article No. 20103. (Details and Link to paper) [Cited 27 times]

  • 2016 Wehinger, B; Bosak, A; Jochym, PT, " Soft phonon modes in rutile TiO2", PHYSICAL REVIEW B, Vol 93, Issue 1, Article No. 14303. (Details and Link to paper) [Cited 3 times]

  • 2016 Demmel, F; Mukhopadhyay, S, " Quasielastic neutron scattering measurements and ab initio MD-simulations on single ion motions in molten NaF", JOURNAL OF CHEMICAL PHYSICS, Vol 144, Issue 1, Article No. 14503. (Details and Link to paper)

  • 2016 Mahmood, Q; Park, SK; Kwon, KD; Chang, SJ; Hong, JY; Shen, GZ; Jung, YM; Park, TJ; Khang, SW; Kim, WS; Kong, J; Park, HS, " Transition from Diffusion-Controlled Intercalation into Extrinsically Pseudocapacitive Charge Storage of MoS2 by Nanoscale Heterostructuring", ADVANCED ENERGY MATERIALS, Vol 6, Issue 1, Article No. 1501115. (Details and Link to paper) [Cited 9 times]

  • 2016 Wang, JJ; Umezawa, N; Hosono, H, " Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications", ADVANCED ENERGY MATERIALS, Vol 6, Issue 1, Article No. 1501190. (Details and Link to paper) [Cited 8 times]

  • 2016 Monserrat, B, " Vibrational averages along thermal lines", PHYSICAL REVIEW B, Vol 93, Issue 1, Article No. 14302. (Details and Link to paper) [Cited 6 times]

  • 2016 He, YM, " The structural, electronic, elastic and thermodynamics properties of 2D transition-metal electride Y2C via first-principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 654, Page 180-184. (Details and Link to paper) [Cited 2 times]

  • 2016 Stevens, CJ; Prescimone, A; Tuna, F; McInnes, EJL; Parsons, S; Morrison, CA; Arnold, PL; Love, JB, " Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation", INORGANIC CHEMISTRY, Vol 55, Issue 1, Page 214-220. (Details and Link to paper)

  • 2016 Zurek, E, " DISCOVERING NEW MATERIALS VIA A PRIORI CRYSTAL STRUCTURE PREDICTION", REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 29, Vol 29, Page 274-326. (Details)

  • 2016 Chowdhury, UK; Rahman, MA; Rahman, MA; Bhuiyan, MTH; Ali, ML, " Ab initio study on structural, elastic, electronic and optical properties of cuprate based superconductor", COGENT PHYSICS, Vol 3,. (Details and Link to paper)

  • 2016 Chowdhury, UK; Rahman, MA; Rahman, MA; Bhuiyan, MTH, " Ab-initio study on structural, elastic, electronic and optical properties of iron-based superconductor", COGENT PHYSICS, Vol 3,. (Details and Link to paper)

  • 2016 Rahman, MA; Rahman, MA; Chowdhury, UK; Bhuiyan, MTH; Ali, ML; Sarker, MAR, " First principles investigation of structural, elastic, electronic and optical properties of ABi(2)O(6) (A = Mg, Zn) with trirutile-type structure", COGENT PHYSICS, Vol 3,. (Details and Link to paper)

  • 2016 Wang, WN; Sun, P; Liu, W; Xie, YJ, " Vibrational spectral investigation of anhydrous glucose in the terahertz range", INFRARED, MILLIMETER-WAVE, AND TERAHERTZ TECHNOLOGIES IV, Vol****, Article No. 1003026. (Details and Link to paper)

  • 2016 Bensalem, S; Chegaar, M; Bouhemadou, A, " Computational insight on the structural, mechanical and thermal properties of Cu2CdSnSe4 and Cu2HgSnSe4 adamantine materials", CONDENSED MATTER PHYSICS, Vol 19, Issue 4, Article No. 43601. (Details and Link to paper)

  • 2016 Burnett, AD; Kendrick, J, " Calculating the Complex Permittivity of Powdered Crystalline Material at Infrared and Terahertz Frequencies", TERAHERTZ WAVES (IRMMW-THZ). (Details)

  • 2016 Ouserigha, CE; Wang, HY; Burrows, CW; Bell, GR, " Enhanced Spin Polarization at n-MnSb(0001)/InP(111) Interface", INTERNATIONAL SYMPOSIUM ON COMPOUND SEMICONDUCTORS (ISCS). (Details)

  • 2016 Fu, XX; Chen, N; Liu, XX; Li, Y, " Theoretical Predication of the Synthesis of ReNCl", SIMULATION AND MODELLING, Vol 41, Page 184-185. (Details)

  • 2016 Jiao, Z; Liu, QJ; Liu, FS; Liu, ZT, " Stable Properties of NbAl3 under High Pressure: Theoretical Predictions and First-Principles Calculations", AND ENGINEERING (ICMSE 2016), Vol 101, Page 215-219. (Details)

  • 2016 Bostrom, HLB; Hill, JA; Goodwin, AL, " Columnar shifts as symmetry-breaking degrees of freedom in molecular perovskites", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 18, Issue 46, Page 31881-31894. (Details and Link to paper)

  • 2016 Udagawa, A; Johnston, P; Sakon, A; Toyoshima, R; Uekusa, H; Koshima, H; Saito, K; Asahi, T, " Crystal-to-crystal photo-reversible polymerization mechanism of bis-thymine derivative", RSC ADVANCES, Vol 6, Issue 109, Page 107317-107322. (Details and Link to paper)

  • 2016 Xia, MJ; Hou, ZY; Yang, Y; Xu, B; Liu, LJ; Wang, XY; Lin, ZS; Li, RK; Chen, CT, " Chemical engineering of mixed halide hexaborates as nonlinear optical materials", RSC ADVANCES, Vol 6, Issue 109, Page 107810-107815. (Details and Link to paper)

  • 2016 Shalaby, EM; Girgis, AS; Farag, H; Mabied, AF; Fitch, AN, " Synthesis, X-ray powder diffraction and DFT calculations of vasorelaxant active 3-(arylmethylidene)pyrrolidine-2,5-diones", RSC ADVANCES, Vol 6, Issue 114, Page 112950-112959. (Details and Link to paper)

  • 2016 Chen, JS; Yu, C; Lu, H; Chen, JM, " Theoretical study on the phase stability, elasticity, hardness and electronic structures of Ni-P compounds", PHASE TRANSITIONS, Vol 89, Issue 11, Page 1078-1089. (Details and Link to paper)

  • 2016 Kamaruddin, KH; Zabidi, NA; Rosli, AN; Yahya, MZA; Taib, MFM, " Electronic structure and Phase Stability of low-temperature Ba(Fe1-xNix)(2)As-2 Superconductor", Applied Sciences 2016 (ICFAS2016), Vol1787,. (Details and Link to paper)

  • 2016 Rehman, ZU; Yahya, N; Shafie, A; Soleimani, H; Alqasim, BH; Irfan, M; Qureshi, S, " Band Gap and Conductivity Evaluation of Carbon Nanotube with Hematite for Green Ammonia Synthesis", Applied Sciences 2016 (ICFAS2016), Vol1787,. (Details and Link to paper)

  • 2016 Samat, MH; Ali, AMM; Taib, MFM; Hassan, OH; Yahya, MZA, " Hubbard U calculations on optical properties of 3d transition metal oxide TiO2", Results in Physics, Vol 6, Page 891-896. (Details and Link to paper)

  • 2016 Wu, Q; Liu, HM; Kang, L; Lin, ZS; Meng, XG; Chen, XG; Qin, JG, " Rb2SeOCl4 center dot H2O: a polar material among the alkali metal selenite halides with a strong SHG response", DALTON TRANSACTIONS, Vol 45, Issue 44, Page 17723-17728. (Details and Link to paper)

  • 2016 Yang, LM; Frauenheim, T; Ganz, E, " Properties of the Free-Standing Two-Dimensional Copper Monolayer", JOURNAL OF NANOMATERIALS Article No. 8429510. (Details and Link to paper) [Cited 2 times]

  • 2016 Chen, HP; Zhou, SX; Han, ZY; Jiang, YY; Yu, H; Zhou, XP; Jiang, RQ; Liu, XJ; Li, XY, " A copper-based sorbent with oxygen-vacancy defects from mechanochemical reduction for carbon disulfide absorption", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 43, Page 17207-17214. (Details and Link to paper)

  • 2016 Wang, XF; Zhang, FF; Lei, BH; Yang, ZH; Pan, SL, " Nonlinear optical response mechanism of noncentrosymmetric lead borate Pb-6[B4O7(OH)(2)](3) with three crystallographically independent [B4O7(OH)(2)](4-) chains", RSC ADVANCES, Vol 6, Issue 103, Page 100849-100856. (Details and Link to paper)

  • 2016 Xia, X; Yates, JLR; Jones, G; Sarwar, M; Harkness, I; Thompsett, D, " Theoretical exploration of novel catalyst support materials for fuel cell applications", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 39, Page 15181-15188. (Details and Link to paper)

  • 2016 Tang, F; Su, ZC; Ye, HG; Wang, MZ; Lan, X; Phillips, DL; Cao, YG; Xu, SJ, " A set of manganese ion activated fluoride phosphors (A(2)BF(6):Mn4+, A = K, Na, B = Si, Ge, Ti): synthesis below 0 degrees C and efficient room-temperature photoluminescence", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 40, Page 9561-9568. (Details and Link to paper) [Cited 2 times]

  • 2016 Lu, Y; Li, XN; Liang, JW; Hu, L; Zhu, YC; Qian, YT, " A simple melting-diffusing-reacting strategy to fabricate S/NiS2-C for lithium-sulfur batteries", NANOSCALE, Vol 8, Issue 40, Page 17616-17622. (Details and Link to paper)

  • 2016 Wang, XP; Garcia, T; Monaco, S; Schatschneider, B; Marom, N, " Effect of crystal packing on the excitonic properties of rubrene polymorphs", CRYSTENGCOMM, Vol 18, Issue 38, Page 7353-7362. (Details and Link to paper) [Cited 5 times]

  • 2016 Su, X; Yang, ZH; Han, GP; Wang, Y; Wen, M; Pan, SL, " Role of the metal cation types around VO4 groups on the nonlinear optical behavior of materials: experimental and theoretical analysis", DALTON TRANSACTIONS, Vol 45, Issue 36, Page 14394-14402. (Details and Link to paper)

  • 2016 Ding, KN; Wen, LL; Huang, SP; Li, YL; Zhang, YF; Lu, YP, " Electronic properties of red and black phosphorous and their potential application as photocatalysts", RSC ADVANCES, Vol 6, Issue 84, Page 80872-80884. (Details and Link to paper)

  • 2016 Sato, T; Ramirez-Cuesta, AJ; Daemen, L; Cheng, YQ; Tomiyasu, K; Takagi, S; Orimo, S, " Hydrogen release reactions of Al-based complex hydrides enhanced by vibrational dynamics and valences of metal cations", CHEMICAL COMMUNICATIONS, Vol 52, Issue 79, Page 11807-11810. (Details and Link to paper)

  • 2016 Zhang, RQ; Szanyi, J; Gao, F; McEwen, JS, " The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: an energetic and ab initio X-ray absorption modeling study", CATALYSIS SCIENCE & TECHNOLOGY, Vol 6, Issue 15, Page 5812-5829. (Details and Link to paper) [Cited 3 times]

  • 2016 Namespetra, AM; Hirsh, DA; Hildebrand, MP; Sandre, AR; Hamaed, H; Rawson, JM; Schurko, RW, " Cl-35 solid-state NMR spectroscopy of HCl pharmaceuticals and their polymorphs in bulk and dosage forms", CRYSTENGCOMM, Vol 18, Issue 33, Page 6213-6232. (Details and Link to paper) [Cited 2 times]

  • 2016 Sun, K; Wu, LN; Qin, W; Zhou, JG; Hu, YF; Jiang, ZH; Shen, BZ; Wang, ZJ, " Enhanced electrochemical reduction of CO2 to CO on Ag electrocatalysts with increased unoccupied density of states", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 32, Page 12616-12623. (Details and Link to paper)

  • 2016 Xu, DD; Zhang, FF; Sun, YZ; Yang, ZH; Dong, XY; Pan, SL, " Hydrogen bond-assisted crystallization: structure, growth and characterization of a new mixed-anion transition metal fluoride Na3NH4(TiF6)(SO4)center dot H2O", NEW JOURNAL OF CHEMISTRY, Vol 40, Issue 9, Page 7407-7413. (Details and Link to paper)

  • 2016 Lai, XF; Lin, ZP; Bu, KJ; Wang, X; Zhang, H; Li, DD; Wang, YQ; Gu, YH; Lin, JH; Huang, FQ, " Ammonia and iron cointercalated iron sulfide (NH3) Fe0.25Fe2S2: hydrothermal synthesis, crystal structure, weak ferromagnetism and crossover from a negative to positive magnetoresistance", RSC ADVANCES, Vol 6, Issue 85, Page 81886-81893. (Details and Link to paper) [Cited 3 times]

  • 2016 Martin, TW; Gorelik, TE; Greim, D; Butterhof, C; Kolb, U; Senker, J; Breu, J, " Microphase separation upon crystallization of small amphiphilic molecules: 'low' temperature form II of sodium benzoate (E 211)", CRYSTENGCOMM, Vol 18, Issue 31, Page 5811-5817. (Details and Link to paper)

  • 2016 Kerr, HE; Mason, HE; Sparkes, HA; Hodgkinson, P, " Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate", CRYSTENGCOMM, Vol 18, Issue 35, Page 6700-6707. (Details and Link to paper)

  • 2016 Schmieder, P; Denysenko, D; Grzywa, M; Magdysyuk, O; Volkmer, D, " A structurally flexible triazolate-based metal-organic framework featuring coordinatively unsaturated copper(I) sites", DALTON TRANSACTIONS, Vol 45, Issue 35, Page 13853-13862. (Details and Link to paper)

  • 2016 Corpinot, MK; Stratford, SA; Arhangelskis, M; Anka-Lufford, J; Halasz, I; Judas, N; Jones, W; Bucar, DK, " On the predictability of supramolecular interactions in molecular cocrystals - the view from the bench", CRYSTENGCOMM, Vol 18, Issue 29, Page 5434-5439. (Details and Link to paper) [Cited 6 times]

  • 2016 Gao, JH; Sha, XS; Liu, X; Song, LM; Zhao, P, " Preparation, structure and properties of Na2Mn3(SO4)(4): a new potential candidate with high voltage for Na-ion batteries", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 30, Page 11870-11877. (Details and Link to paper)

  • 2016 Boudrifa, O; Bouhemadou, A; Ugur, S; Khenata, R; Bin-Omran, S; Al-Douri, Y, " Structural, electronic, optical and elastic properties of the complex K2PtCl6-structure hydrides ARuH(6) (A = Mg, Ca, Sr and Ba): first-principles study", PHILOSOPHICAL MAGAZINE, Vol 96, Issue 22, Page 2328-2361. (Details and Link to paper)

  • 2016 Pajzderska, A; Druzbicki, K; Kiwilsza, A; Gonzalez, MA; Jenczyk, J; Jurga, S; Mielcarek, J; Wasicki, J, " On the molecular dynamics in long-acting calcium channel blocker lacidipine: solid-state NMR, neutron scattering and periodic DFT study", RSC ADVANCES, Vol 6, Issue 71, Page 66617-66629. (Details and Link to paper)

  • 2016 Valakh, MY; Litvinchuk, AP; Dzhagan, VM; Yukhymchuk, VO; Havryliuk, YO; Guc, M; Bodnar, IV; Izquierdo-Roca, V; Perez-Rodriguez, A; Zahn, DRT, " Optical properties of quaternary kesterite-type Cu2Zn(Sn1-xGex)S-4 crystalline alloys: Raman scattering, photoluminescence and first-principle calculations", RSC ADVANCES, Vol 6, Issue 72, Page 67756-67763. (Details and Link to paper)

  • 2016 Staszak-Jirkovsky, J; Ahlberg, E; Panas, I; Schiffrin, DJ, " The bifurcation point of the oxygen reduction reaction on Au-Pd nanoalloys", FARADAY DISCUSSIONS, Vol 188, Page 257-278. (Details and Link to paper)

  • 2016 Zahedi, E; Hojamberdiev, M; Bekheet, MF, " Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb): a DFT study using HSE06", RSC ADVANCES, Vol 6, Issue 66, Page 61150-61161. (Details and Link to paper)

  • 2016 Beldon, PJ; Henke, S; Monserrat, B; Tominaka, S; Stock, N; Cheetham, AK, " Transition metal coordination complexes of chrysazin", CRYSTENGCOMM, Vol 18, Issue 27, Page 5121-5129. (Details and Link to paper)

  • 2016 Dudek, MK; Jeziorna, A; Potrzebowski, MJ, " Computational and experimental study of reversible hydration/dehydration processes in molecular crystals of natural products - a case of catechin", CRYSTENGCOMM, Vol 18, Issue 28, Page 5267-5277. (Details and Link to paper)

  • 2016 Lei, BH; Kong, QR; Yang, ZH; Yang, Y; Wang, Y; Pan, SL, " Hierarchized band gap and enhanced optical responses of trivalent rare-earth metal nitrates due to (d-p)pi conjugation interactions", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 26, Page 6295-6301. (Details and Link to paper) [Cited 3 times]

  • 2016 Xie, MQ; Zhang, SL; Cai, B; Zhu, Z; Zou, YS; Zeng, HB, " Two-dimensional BX (X = P, As, Sb) semiconductors with mobilities approaching graphene", NANOSCALE, Vol 8, Issue 27, Page 13407-13413. (Details and Link to paper) [Cited 4 times]

  • 2016 Bedjaoui, A; Bouhemadou, A; Bin-Omran, S, " Structural, elastic and thermodynamic properties of tetragonal and orthorhombic polymorphs of Sr2GeN2: an ab initio investigation", HIGH PRESSURE RESEARCH, Vol 36, Issue 2, Page 198-219. (Details and Link to paper)

  • 2016 Chen, HA; Lee, MH; Chen, CW, " Wavelength-dependent optical transition mechanisms for light-harvesting of perovskite MAPbI(3) solar cells using first-principles calculations", JOURNAL OF MATERIALS CHEMISTRY C, Vol 4, Issue 23, Page 5248-5254. (Details and Link to paper)

  • 2016 Srirambhatla, VK; Guo, R; Price, SL; Florence, AJ, " Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs", CHEMICAL COMMUNICATIONS, Vol 52, Issue 46, Page 7384-7386. (Details and Link to paper)

  • 2016 Braun, DE; Oberacher, H; Arnhard, K; Orlova, M; Griesser, UJ, " 4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided discovery of a difficult to access stable form", CRYSTENGCOMM, Vol 18, Issue 22, Page 4053-4067. (Details and Link to paper) [Cited 6 times]

  • 2016 Karaush, NN; Bondarchuk, SV; Baryshnikov, GV; Minaeva, VA; Sun, WH; Minaev, BF, " Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues", RSC ADVANCES, Vol 6, Issue 55, Page 49505-49516. (Details and Link to paper) [Cited 5 times]

  • 2016 Ashbrook, SE; McKay, D, " Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography", CHEMICAL COMMUNICATIONS, Vol 52, Issue 45, Page 7186-7204. (Details and Link to paper) [Cited 23 times]

  • 2016 Sen, S; Ghosh, H, " Interdependence of Spin Structure, Anion Height and Electronic Structure of BaFe2As2", 2015), Vol1728, Article No. 20180. (Details and Link to paper)

  • 2016 Cheng, HP; Huang, ZM; Chen, TN, " Electronic structure and optical properties of alpha-RDX crystal under pressure from first-principles calculations", MOLECULAR PHYSICS, Vol 114, Issue 12, Page 1931-1938. (Details and Link to paper)

  • 2016 Chang, SLY; Barnard, AS; Dwyer, C; Boothroyd, CB; Hocking, RK; Osawa, E; Nicholls, RJ, " Counting vacancies and nitrogen-vacancy centers in detonation nanodiamond", NANOSCALE, Vol 8, Issue 20, Page 10548-10552. (Details and Link to paper)

  • 2016 Widdifield, CM; Robson, H; Hodgkinson, P, " Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics", CHEMICAL COMMUNICATIONS, Vol 52, Issue 40, Page 6685-6688. (Details and Link to paper) [Cited 5 times]

  • 2016 Fan, QY; Chai, CC; Wei, Q; Yang, JH; Zhou, PK; Zhang, DY; Yang, YT, " A New Phase of GaN", JOURNAL OF CHEMISTRY Article No. 8612892. (Details and Link to paper)

  • 2016 Chimupala, Y; Junploy, P; Hardcastle, T; Westwood, A; Scott, A; Johnson, B; Brydson, R, " Universal synthesis method for mixed phase TiO2(B)/anatase TiO2 thin films on substrates via a modified low pressure chemical vapour deposition (LPCVD) route", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 15, Page 5685-5699. (Details and Link to paper) [Cited 4 times]

  • 2016 Shimoda, K; Minato, T; Nakanishi, K; Komatsu, H; Matsunaga, T; Tanida, H; Arai, H; Ukyo, Y; Uchimoto, Y; Ogumi, Z, " Oxidation behaviour of lattice oxygen in Li-rich manganese-based layered oxide studied by hard X-ray photoelectron spectroscopy", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 16, Page 5909-5916. (Details and Link to paper) [Cited 2 times]

  • 2016 Lynch, CI, " An overview of first-principles calculations of NMR parameters for paramagnetic materials", MATERIALS SCIENCE AND TECHNOLOGY, Vol 32, Issue 2, Page 181-194. (Details and Link to paper)

  • 2016 Gao, GY; Ding, GQ; Li, J; Yao, KL; Wu, MH; Qian, MC, " Monolayer MXenes: promising half-metals and spin gapless semiconductors", NANOSCALE, Vol 8, Issue 16, Page 8986-8994. (Details and Link to paper) [Cited 17 times]

  • 2016 Ferreira, AR; Reuter, K; Scheurer, C, " DFT simulations of Li-7 solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3", RSC ADVANCES, Vol 6, Issue 47, Page 41015-41024. (Details and Link to paper)

  • 2016 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " Monoclinic C2/m-20 carbon: a novel superhard sp(3) carbon allotrope", RSC ADVANCES, Vol 6, Issue 39, Page 32740-32745. (Details and Link to paper) [Cited 6 times]

  • 2016 Yan, L; Du, JJ; Jing, CY, " How TiO2 facets determine arsenic adsorption and photooxidation: spectroscopic and DFT studies", CATALYSIS SCIENCE & TECHNOLOGY, Vol 6, Issue 7, Page 2419-2426. (Details and Link to paper) [Cited 5 times]

  • 2016 Florence, AJ, " Aims and Objectives", AND COMPUTATIONAL APPROACHES Page 29-37. (Details and Link to paper)

  • 2016 Florence, AJ, " Development and Validation of High-Throughput Crystallisation and Analysis (HTCAA) Methodology for Physical Form Screening", AND COMPUTATIONAL APPROACHES Page 39-75. (Details and Link to paper)

  • 2016 Florence, AJ, " Exploring the Physical Form Landscape of Clozapine, Amoxapine and Loxapine", AND COMPUTATIONAL APPROACHES Page 153-193. (Details and Link to paper)

  • 2016 Li, L; Han, SJ; Lei, BH; Wang, Y; Li, HY; Yang, ZH; Pan, SL, " Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)(2) and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7", DALTON TRANSACTIONS, Vol 45, Issue 9, Page 3936-3942. (Details and Link to paper) [Cited 7 times]

  • 2016 Wang, S; Jiang, M; Gao, LH; Ma, Z; Wang, FC, " Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4", MATERIALS, Vol 9, Issue 1, Article No. 55. (Details and Link to paper)

  • 2016 Liu, FC; Zheng, SJ; Chaturvedi, A; Zolyomi, V; Zhou, JD; Fu, QD; Zhu, C; Yu, P; Zeng, QS; Drummond, ND; Fan, HJ; Kloc, C; Fal'ko, VI; He, XX; Liu, Z, " Optoelectronic properties of atomically thin ReSSe with weak interlayer coupling", NANOSCALE, Vol 8, Issue 11, Page 5826-5834. (Details and Link to paper) [Cited 2 times]

  • 2016 Fan, QY; Wei, Q; Chai, CC; Yang, YT; Yu, XH; Liu, Y; Zheng, JP; Zhou, PK; Zhang, DY, " The Elastic Anisotropic and Thermodynamic Properties of I4mm-B3C", ACTA PHYSICA POLONICA A, Vol 129, Issue 1, Page 103-108. (Details)

  • 2016 Feng, GQ; Jiang, XX; Wei, WJ; Gong, PF; Kang, L; Li, ZH; Li, YC; Li, XD; Wu, X; Lin, ZS; Li, W; Lu, PX, " High pressure behaviour and elastic properties of a dense inorganic-organic framework", DALTON TRANSACTIONS, Vol 45, Issue 10, Page 4303-4308. (Details and Link to paper) [Cited 5 times]

  • 2016 Pawlukojc, A; Hetmanczyk, L, " INS, DFT and temperature dependent IR studies on dynamical properties of acetylcholine chloride", VIBRATIONAL SPECTROSCOPY, Vol 82, Page 37-43. (Details and Link to paper)

  • 2016 Casco, ME; Cheng, YQ; Daemen, LL; Fairen-Jimenez, D; Ramos-Fernandez, EV; Ramirez-Cuesta, AJ; Silvestre-Albero, J, " Gate-opening effect in ZIF-8: the first experimental proof using inelastic neutron scattering", CHEMICAL COMMUNICATIONS, Vol 52, Issue 18, Page 3639-3642. (Details and Link to paper) [Cited 4 times]

  • 2016 Awang, M; Mohammadpour, E; Muhammad, ID, " Interatomic Bonding", MODELS Page 15-25. (Details and Link to paper)

  • 2016 Awang, M; Mohammadpour, E; Muhammad, ID, " Linear Finite Element Analysis of Nanotubes", MODELS Page 63-106. (Details and Link to paper)

  • 2016 Li, X; Huang, XL; Duan, DF; Wu, G; Liu, MK; Zhuang, Q; Wei, SL; Huang, YP; Li, FF; Zhou, Q; Liu, BB; Cui, T, " The stability of B-6 octahedron in BaB6 under high pressure", RSC ADVANCES, Vol 6, Issue 22, Page 18077-18081. (Details and Link to paper)

  • 2016 Saghatforoush, L; Khoshtarkib, Z; Amani, V; Bakhtiari, A; Hakimi, M; Keypour, H, " One-dimensional mercury(II) halide coordination polymers of 3,6-bis (2-pyridyl)-1,2,4,5-tetrazine ligand: Synthesis, crystal structure, spectroscopic and DFT studies", JOURNAL OF SOLID STATE CHEMISTRY, Vol 233, Page 311-319. (Details and Link to paper) [Cited 2 times]

  • 2016 Fan, QY; Chai, CC; Wei, Q; Yang, YT; Yang, Q; Chen, PY; Xing, MJ; Zhang, JQ; Yao, RH, " Prediction of novel phase of silicon and Si-Ge alloys", JOURNAL OF SOLID STATE CHEMISTRY, Vol 233, Page 471-483. (Details and Link to paper) [Cited 9 times]

  • 2016 Abraham, A; Apperley, DC; Byard, SJ; Ilott, AJ; Robbins, AJ; Zorin, V; Harris, RK; Hodgkinson, P, " Characterising the role of water in sildenafil citrate by NMR crystallography", CRYSTENGCOMM, Vol 18, Issue 6, Page 1054-1063. (Details and Link to paper) [Cited 4 times]

  • 2016 Kong, LJ; Liu, GH; Zhang, YJ, " Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping", RSC ADVANCES, Vol 6, Issue 13, Page 10919-10929. (Details and Link to paper) [Cited 8 times]

  • 2016 Guc, M; Litvinchuk, AP; Levcenko, S; Valakh, MY; Bodnar, IV; Dzhagan, VM; Izquierdo-Roca, V; Arushanov, E; Perez-Rodrigueza, A, " Optical phonons in the kesterite Cu2ZnGeS4 semiconductor: polarized Raman spectroscopy and first-principle calculations", RSC ADVANCES, Vol 6, Issue 16, Page 13278-13285. (Details and Link to paper) [Cited 7 times]

  • 2016 Liu, DM; Xu, XX; Du, Y; Qin, X; Zhang, YH; Ma, CS; Wen, SH; Ren, W; Goldys, EM; Piper, JA; Dou, SX; Liu, XG; Jin, DY, " Three-dimensional controlled growth of monodisperse sub-50 nm heterogeneous nanocrystals", NATURE COMMUNICATIONS, Vol 7, Article No. 10254. (Details and Link to paper) [Cited 26 times]

  • 2016 Li, S; Zhu, JL; Wang, YG; Howard, JW; Lu, XJ; Li, YT; Kumar, RS; Wang, LP; Daemen, LL; Zhao, YS, " Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li3OX (X = Cl, Br)", SOLID STATE IONICS, Vol 284, Page 14-19. (Details and Link to paper) [Cited 3 times]

  • 2016 Feng, YX; Chen, J; Li, XZ; Wang, EG, " Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds", CHINESE PHYSICS B, Vol 25, Issue 1, Article No. 13104. (Details and Link to paper)

  • 2016 Xu, N; Li, JF; Huang, BL; Wang, BL, " A new family of sp(3)-hybridized carbon phases", CHINESE PHYSICS B, Vol 25, Issue 1, Article No. 16103. (Details and Link to paper)

  • 2016 Gorelik, TE; Czech, C; Hammer, SM; Schmidt, MU, " Crystal structure of disordered nanocrystalline alpha(vertical bar vertical bar)- quinacridone determined by electron diffraction", CRYSTENGCOMM, Vol 18, Issue 4, Page 529-535. (Details and Link to paper) [Cited 2 times]

  • 2016 Kane, SR; Kumar, S; Ghosh, H; Singh, AK; Tiwari, MK, " Study of XANES near Ta-L edges in LiTaO3 through thermal wave, fluorescence and first principles", APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, Vol 122, Issue 1,. (Details and Link to paper)

  • 2016 Eddleston, MD; Arhangelskis, M; Fabian, L; Tizzard, GJ; Coles, SJ; Jones, W, " Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 1, Page 51-58. (Details and Link to paper) [Cited 4 times]

  • 2016 Martins, ICB; Sardo, M; Santos, SM; Femandes, A; Antunes, A; Andre, V; Mafra, L; Duarte, MT, " Packing Interactions and Physicochemical Properties of Novel Multicomponent Crystal Forms of the Anti-Inflammatory Azelaic Acid Studied by X-ray and Solid-State NMR", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 1, Page 154-166. (Details and Link to paper) [Cited 4 times]

  • 2016 Tian, H; Tan, P; Meng, XD; Hu, CP; Shi, G; Zhou, ZX; Wang, XO, " Effects of Growth Temperature on Crystal Morphology and Size Uniformity in KTa1-xNbxO3 and K1-yNayNbO3 Single Crystals", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 1, Page 325-330. (Details and Link to paper)

  • 2016 Lundvall, F; Vajeeston, P; Wragg, DS; Dietzel, PDC; Fjellvag, H, " Two New Series of Coordination Polymers and Evaluation of Their Properties by Density Functional Theory", CRYSTAL GROWTH & DESIGN, Vol 16, Issue 1, Page 339-346. (Details and Link to paper) [Cited 2 times]

  • 2016 Li, XS; Li, C; Gong, PF; Lin, ZS; Yao, JY; Wu, YC, " Syntheses, crystal structures and physical properties of three new chalcogenides: NaGaGe3Se8, K3Ga3Ge7S20, and K3Ga3Ge7Se20", DALTON TRANSACTIONS, Vol 45, Issue 2, Page 532-538. (Details and Link to paper)

  • 2016 Skotnicki, M; Apperley, DC; Aguilar, JA; Milanowski, B; Pyda, M; Hodgkinson, P, " Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR", MOLECULAR PHARMACEUTICS, Vol 13, Issue 1, Page 211-222. (Details and Link to paper) [Cited 3 times]

  • 2016 Azam, S; Khan, SA; Goumri-Said, S, " Engel-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4", JOURNAL OF ELECTRONIC MATERIALS, Vol 45, Issue 1, Page 746-754. (Details and Link to paper)

  • 2016 Zhang, DY; Zhang, YH; Li, XW; Luo, YS; Huang, HW; Wang, JP; Chu, PK, " Self-assembly of mesoporous ZnCo2O4 nanomaterials: density functional theory calculation and flexible all-solid-state energy storage", JOURNAL OF MATERIALS CHEMISTRY A, Vol 4, Issue 2, Page 568-577. (Details and Link to paper) [Cited 3 times]

  • 2016 Du, LY; Wu, ZM; Li, SB; Hu, Z; Jiang, YD, " First-principles calculations of properties for chalcogen (S, Se, Te) doped silicon", SOLID STATE COMMUNICATIONS, Vol 226, Page 1-4. (Details and Link to paper) [Cited 2 times]

  • 2016 Pakornchote, T; Bovornratanaraks, T; Vannarat, S; Pinsook, U, " Strong influence of off-site symmetry positions of hydrogen atoms in ScH3 hcp phases", SOLID STATE COMMUNICATIONS, Vol 225, Page 48-55. (Details and Link to paper) [Cited 3 times]

  • 2016 Wang, YY; Yang, RX; Quhe, R; Zhong, HX; Cong, LX; Ye, M; Ni, ZY; Song, ZG; Yang, JB; Shi, JJ; Li, J; Lu, J, " Does p-type ohmic contact exist in WSe2-metal interfaces?", NANOSCALE, Vol 8, Issue 2, Page 1179-1191. (Details and Link to paper) [Cited 16 times]

  • 2016 Miller, DC; Terrones, M; Terrones, H, " Mechanical properties of hypothetical graphene foams: Giant Schwarzites", CARBON, Vol 96, Page 1191-1199. (Details and Link to paper) [Cited 4 times]

  • 2016 Zhou, ML; Jiang, XX; Li, C; Lin, ZS; Yao, JY; Wu, YC, " Ca2SnS4: Crystal structure, optical property, and electronic structure", JOURNAL OF CRYSTAL GROWTH, Vol 434, Page 67-71. (Details and Link to paper)

  • 2016 Liu, QJ; Liu, ZT, " Density functional theory study of nitrogen-induced magnetism in rutile TiO2", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 41, Page 257-260. (Details and Link to paper)

  • 2016 Wang, X; Ran, JC; Tao, M; He, Y; Zhang, YH; Li, XW; Huang, HW, " Two novel Bi-based oxychloride photocatalysts: Synthesis, optical property and visible-light-responsive photocatalytic activity", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 41, Page 317-322. (Details and Link to paper) [Cited 2 times]

  • 2016 Andriyevsky, B; Kurlyak, V; Stadnyk, V; Romanyuk, M; Stakhura, V; Piasecki, M, " Electronic band structure and related properties of Rb2ZnCl4 crystals at different hydrostatic pressures", COMPUTATIONAL MATERIALS SCIENCE, Vol 111, Page 257-262. (Details and Link to paper)

  • 2016 Zhou, YN; Wang, YG; Wen, T; Chang, BB; Guo, YZ; Lin, ZS; Yang, BC, " Enhanced visible-light-driven photocatalytic activity in yellow and black orthorhombic NaTaO3 nanocubes by surface modification and simultaneous N/Ta4+ co-doping", JOURNAL OF COLLOID AND INTERFACE SCIENCE, Vol 461, Page 185-194. (Details and Link to paper) [Cited 4 times]

  • 2016 Fischer, M, " DFT-based evaluation of porous metal formates for the storage and separation of small molecules", MICROPOROUS AND MESOPOROUS MATERIALS, Vol 219, Page 249-257. (Details and Link to paper)

  • 2015 Hu, T; Hu, MM; Li, ZJ; Zhang, H; Zhang, C; Wang, JM; Wang, XH, " Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 52, Page 12977-12984. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, CT; Chang, HY; Li, YY; Huang, YJ; Tsai, YL; Vittal, R; Sheng, YJ; Ho, KC, " Electrocatalytic Zinc Composites as the Efficient Counter Electrodes of Dye-Sensitized Solar Cells: Study on the Electrochemical Performances and Density Functional Theory Calculations", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 51, Page 28254-28263. (Details and Link to paper) [Cited 5 times]

  • 2015 Li, YR; Wang, JM; Wang, JY, " Approaching extremely low thermal conductivity by crystal structure engineering in Mg2Al4Si5O18", JOURNAL OF MATERIALS RESEARCH, Vol 30, Issue 24, Page 3729-3739. (Details and Link to paper)

  • 2015 Hou, QY; Zhao, CW, " A first-principle study of the effect of W-doping on physical properties of anatase TiO2", ACTA PHYSICA SINICA, Vol 64, Issue 24, Article No. 247201. (Details and Link to paper)

  • 2015 Zhang, JF; Yu, WL; Liu, JJ; Liu, BS, " Illustration of high-active Ag2CrO4 photocatalyst from the first-principle calculation of electronic structures and carrier effective mass", APPLIED SURFACE SCIENCE, Vol 358, Page 457-462. (Details and Link to paper) [Cited 10 times]

  • 2015 Xiao, ZX; Zhu, YL; Zhao, Y; Xing, JC; Jiao, QJ, " Simulation on the Growth of NiCl2 Crystal", CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, Vol 36, Issue 12, Page 2497-2503. (Details and Link to paper)

  • 2015 Silva, AM; Costa, SN; Sales, FAM; Freire, VN; Bezerra, EM; Santos, RP; Fulco, UL; Albuquerque, EL; Caetano, EWS, " Vibrational Spectroscopy and Phonon-Related Properties of the (L)-Aspartic Acid Anhydrous Monoclinic Crystal", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 49, Page 11791-11803. (Details and Link to paper)

  • 2015 Southern, SA; Bryce, DL, " NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 49, Page 11891-11899. (Details and Link to paper) [Cited 9 times]

  • 2015 Zhang, CZ; Kuang, XY; Jin, YY; Lu, C; Zhou, DW; Li, PF; Bao, G; Hermann, A, " Prediction of Stable Ruthenium Silicides from First-Principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 48, Page 26776-26782. (Details and Link to paper) [Cited 4 times]

  • 2015 Wang, B; Lin, H; Xu, J; Chen, H; Lin, ZB; Huang, F; Wang, YS, " Design, Preparation, and Characterization of a Novel Red Long-Persistent Perovskite Phosphor: Ca3Ti2O7:Pr3+", INORGANIC CHEMISTRY, Vol 54, Issue 23, Page 11299-11306. (Details and Link to paper) [Cited 16 times]

  • 2015 Chen, JJ; Duan, JZ; Zhang, XZ; Jiang, X; Duan, WS, " Theoretical investigation of the effects of impurity on the properties of Nb2GeC", ACTA PHYSICA SINICA, Vol 64, Issue 23, Article No. 238101. (Details and Link to paper)

  • 2015 Pan, Y; Lin, YH; Wang, H; Zhang, CM, " Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles", MATERIALS & DESIGN, Vol 86, Page 259-265. (Details and Link to paper) [Cited 8 times]

  • 2015 Reeve, ZEM; Pauric, AD; Harris, KJ; Goward, GR, " Evaluation of the Stability of Trimethyl Phosphate as a Li-O-2 Battery Electrolyte via Multinuclear Solid-State NMR", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 48, Page 26840-26848. (Details and Link to paper)

  • 2015 Cheng, S; Wei, SJ; Yi, XY; Wang, J; Liu, CC; Li, J; Yang, TY, " Investigations on phase change characteristics of Ti-doped Ge2Sb2Te5 system", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 48, Issue 47, Article No. 475108. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, SL; Liu, SG; Huang, SP; Cai, B; Xie, MQ; Qu, LH; Zou, YS; Hu, ZY; Yu, XC; Zeng, HB, " Structural and electronic properties of atomically thin germanium selenide polymorphs", SCIENCE CHINA-MATERIALS, Vol 58, Issue 12, Page 929-935. (Details and Link to paper) [Cited 4 times]

  • 2015 Shen, YY; Liu, C; Hou, PP; Zhi, MJ; Zhou, CM; Chai, WX; Cheng, JW; Liu, Y; Zhang, QC, " Preparation of Porous Three-Dimensional Quaternary Thioantimonates(III) ACuSb(2)S(4) (A = Rb, Cs) through a Surfactant-Thermal Method", CHEMISTRY-AN ASIAN JOURNAL, Vol 10, Issue 12, Page 2603-2607. (Details and Link to paper) [Cited 9 times]

  • 2015 Yin, LJ; Chen, GZ; Zhou, ZY; Jian, X; Xu, B; He, JH; Tang, H; Luan, CH; Xu, X; van Ommen, JR; Hintzen, HT, " Improved Blue-Emitting AlN:Eu2+ Phosphors by Alloying with GaN", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 98, Issue 12, Page 3897-3904. (Details and Link to paper) [Cited 7 times]

  • 2015 Zhang, DY; Yang, P; Du, Z; Yuan, QH; Song, SH; Ren, XZ; Zhang, PX, " Atomistic simulation of defected magnesium hydroxide as flame retardants", TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, Vol 25, Issue 12, Page 4080-4088. (Details and Link to paper)

  • 2015 Zhao, YX; Zhu, J; Hao, YJ; Li, ZY; Chen, LQ; Ji, GF, " Electronic structure, phase transition, and elastic properties of ScC under high pressure", JOURNAL OF THE KOREAN PHYSICAL SOCIETY, Vol 67, Issue 12, Page 2070-2076. (Details and Link to paper)

  • 2015 Wang, LY; Dai, XF; Wang, XT; Lin, TT; Chen, L; Liu, R; Cui, YT; Liu, GD, " Electronic structures and magnetisms of the Co2TiSb1-xSnx (x=0, 0.25, 0.5) Heusler alloys: A theoretical study of the shape-memory behavior", CHINESE PHYSICS B, Vol 24, Issue 12, Article No. 126201. (Details and Link to paper)

  • 2015 Etacheri, V; Di Valentin, C; Schneider, J; Bahnemann, D; Pillai, SC, " Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments", JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, Vol 25, Page 1-29. (Details and Link to paper) [Cited 61 times]

  • 2015 Yang, YJ; Teng, BT; Liu, Y; Wen, XD, " Crotonaldehyde adsorption on Ir(111), an interesting trans- and cis-configuration transformation", APPLIED SURFACE SCIENCE, Vol 357, Page 369-375. (Details and Link to paper) [Cited 3 times]

  • 2015 Chen, XR; Zhong, MM; Feng, Y; Zhou, Y; Yuan, HK; Chen, H, " Structural, electronic, elastic, and thermodynamic properties of the spin-gapless semiconducting Mn2CoAl inverse Heusler alloy under pressure", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 252, Issue 12, Page 2830-2839. (Details and Link to paper) [Cited 4 times]

  • 2015 Xiong, L; Tong, ZH; Chen, JJ; Li, LL; Yu, HQ, " Morphology-dependent antimicrobial activity of Cu/CuxO nanoparticles", ECOTOXICOLOGY, Vol 24, Issue 10, Page 2067-2072. (Details and Link to paper) [Cited 2 times]

  • 2015 Huang, L; Tang, MC; Fan, MH; Cheng, HS, " Density functional theory study on the reaction between hematite and methane during chemical looping process", APPLIED ENERGY, Vol 159, Page 132-144. (Details and Link to paper) [Cited 5 times]

  • 2015 Zhang, L; Wang, XT; Rozale, H; Lu, JW; Wang, LY, " Prediction of d (0) Half-Metallic Properties in CsMgS2 Full-Heusler Compound from First-Principle Calculations", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 28, Issue 12, Page 3701-3705. (Details and Link to paper) [Cited 3 times]

  • 2015 Xu, YB; Kang, YZF; Fan, Y; Xiao, LL; Bo, QR; Ding, TZ, " Structural, optical, and electrical properties of pulsed laser deposition CIGSS thin films", RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, Vol 89, Issue 13, Page 2398-2401. (Details and Link to paper)

  • 2015 Su, YL; Zhang, QY; Pu, CY; Tang, X; Zhao, JJ, " First-principles study on the lattice dynamics of the layered ZnO in comparison with the wurtzite structure", SOLID STATE COMMUNICATIONS, Vol 223, Page 19-23. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhou, YC; Xiang, HM; Feng, ZH; Li, ZP, " Theoretical prediction on electronic structure, mechanical properties and lattice dynamics of YB4 for ultrahigh temperature applications", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 35, Issue 16, Page 4437-4445. (Details and Link to paper) [Cited 2 times]

  • 2015 Liu, JJ; Hua, ED, " Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 40, Page 446-452. (Details and Link to paper) [Cited 5 times]

  • 2015 Lakel, S; Elhamra, F; Almi, K; Meradji, H, " First-principles investigation of electronic and optical properties and thermodynamic stability of Zn1-xBexO semiconductor alloy", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 40, Page 803-810. (Details and Link to paper)

  • 2015 Duan, YH; Wu, ZY; Huang, B; Chen, S, " Phase stability and anisotropic elastic properties of the Hf-Al intermetallics: A DFT calculation", COMPUTATIONAL MATERIALS SCIENCE, Vol 110, Page 10-19. (Details and Link to paper) [Cited 9 times]

  • 2015 Yi, GH; Zhang, XY; Qin, JQ; Ning, JL; Zhang, SH; Ma, MZ; Liu, RP, " Effects of Ni and Ti on the phase stability, martensitic transformation and mechanical properties of B2 CuZr phase", COMPUTATIONAL MATERIALS SCIENCE, Vol 110, Page 121-125. (Details and Link to paper)

  • 2015 Timon, V; Senent, ML; Hochlaf, M, " Structural single and multiple molecular adsorption of CO2 and H2O in zeolitic imidazolate framework (ZIF) crystals", MICROPOROUS AND MESOPOROUS MATERIALS, Vol 218, Page 33-41. (Details and Link to paper) [Cited 6 times]

  • 2015 Wang, LN; Hou, SJ; Liang, DW, " First-principles investigations on the phase stability, elastic and thermodynamic properties of Zr-Al alloys", INTERNATIONAL JOURNAL OF MODERN PHYSICS C, Vol 26, Issue 12, Article No. 1550143. (Details and Link to paper)

  • 2015 Luo, HZ; Liu, BH; Xin, YP; Jia, PZ; Meng, FB; Liu, EK; Wang, WH; Wu, GH, " Martensitic transformation in Heusler alloys Mn(2)Yln (Y=Ni, Pd and Pt): Theoretical and experimental investigation", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 395, Page 190-195. (Details and Link to paper)

  • 2015 Saoud, FS; Plenet, JC; Henini, M, " Structural and elastic stabilities of InN in both B4 and B1 phases under high pressure using density-functional perturbation theory", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 650, Page 450-457. (Details and Link to paper)

  • 2015 Wang, Q; Li, JH; Liu, JB; Liu, BX, " Atomistic Design of Favored Compositions for Synthesizing the Al-Ni-Y Metallic Glasses", SCIENTIFIC REPORTS, Vol 5, Article No. 16218. (Details and Link to paper)

  • 2015 Wang, ZY; Chen, X; Cheng, YH; Niu, CM, " Adsorption and Deposition of Li2O2 on the Pristine and Oxidized TiC Surface by First-principles Calculation", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 46, Page 25684-25695. (Details and Link to paper) [Cited 3 times]

  • 2015 Lei, XW; Yue, CY; Zhao, JQ; Han, YF; Yang, JT; Meng, RR; Gao, CS; Ding, H; Wang, CY; Chen, WD; Hong, MC, " Two Types of 2D Layered lodoargentates Based on Trimeric [Ag3I7] Secondary Building Units and Hexameric [Ag6I12] Ternary Building Units: Syntheses, Crystal Structures, and Efficient Visible Light Responding Photocatalytic Properties", INORGANIC CHEMISTRY, Vol 54, Issue 22, Page 10593-10603. (Details and Link to paper) [Cited 21 times]

  • 2015 Cao, XL; Hu, CL; Kong, F; Mao, JG, " Explorations of New SHG Materials in the Alkali-Metal-Nb5+ - Selenite System", INORGANIC CHEMISTRY, Vol 54, Issue 22, Page 10978-10984. (Details and Link to paper) [Cited 2 times]

  • 2015 He, P; Fan, CZ; Li, J, " Al3Pd2, a novel intermetallic compound: A first-principles study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 649, Page 54-61. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, XL; Liu, Y; Ma, SQ; Ye, JW; Zhang, XY; Wang, GR; Qiu, YC, " The synthesis and gas sensitivity of the beta-Ti3O5 powder: Experimental and DFT study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 649, Page 939-948. (Details and Link to paper)

  • 2015 Zan, WY; Geng, W; Liu, HX; Yao, XJ, " Influence of interface structures on the properties of molybdenum disulfide/graphene composites: A density functional theory study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 649, Page 961-967. (Details and Link to paper) [Cited 9 times]

  • 2015 Lv, ZQ; Wang, B; Sun, SH; Fu, WT, " Effect of atomic sites on electronic and mechanical properties of (Fe,Mo)(6)C carbides", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 649, Page 1089-1093. (Details and Link to paper)

  • 2015 Wang, XT; Cui, YT; Liu, XF; Liu, GD, " Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr(2)CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 394, Page 50-59. (Details and Link to paper) [Cited 7 times]

  • 2015 Difi, S; Saadoune, I; Sougrati, MT; Hakkou, R; Edstrom, K; Lippens, PE, " Mechanisms and Performances of Na1.5Fe0.5Ti1.5(PO4)(3)/C Composite as Electrode Material for Na-Ion Batteries", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 45, Page 25220-25234. (Details and Link to paper) [Cited 5 times]

  • 2015 Chen, S; Duan, YH; Huang, B; Hu, WC, " Structural properties, phase stability, elastic properties and electronic structures of Cu-Ti intermetallics", PHILOSOPHICAL MAGAZINE, Vol 95, Issue 32, Page 3535-3553. (Details and Link to paper) [Cited 2 times]

  • 2015 Hou, XJ; Li, HQ; He, P; Li, SP; Liu, QF, " Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 45, Page 11199-11207. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, YC; Wu, LL; Lin, YZ; Hu, QY; Li, ZP; Liu, HY; Zhang, YK; Gou, HY; Yao, YS; Zhang, JW; Gao, FM; Mao, HK, " Structures and stability of novel transition-metal (M = Co, Rh, and Ir) borides", PHYSICAL REVIEW B, Vol 92, Issue 17, Article No. 174106. (Details and Link to paper)

  • 2015 Hu, T; Zhang, H; Wang, JM; Li, ZJ; Hu, MM; Tan, J; Hou, PX; Li, F; Wang, XH, " Anisotropic electronic conduction in stacked two-dimensional titanium carbide", SCIENTIFIC REPORTS, Vol 5, Article No. 16329. (Details and Link to paper) [Cited 8 times]

  • 2015 Jie, S; Bin, W; Jing, Z; Zhiqi, SS; Xue, GJ; Liu, HX; Wen, C, " First-principle study of electronic structure and optical properties of Ba(Mg1/3Nb2/3)O-3", ACTA PHYSICA SINICA, Vol 64, Issue 21, Article No. 217801. (Details and Link to paper)

  • 2015 Jing, Y; Zhang, X; Wu, DH; Zhao, XD; Zhou, Z, " High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations", Journal of Physical Chemistry Letters, Vol 6, Issue 21, Page 4252-4258. (Details and Link to paper) [Cited 12 times]

  • 2015 Pan, Y; Wen, M; Wang, L; Wang, X; Lin, YH; Guan, WM, " Iridium concentration driving the mechanical properties of iridium-aluminum compounds", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 648, Page 771-777. (Details and Link to paper) [Cited 3 times]

  • 2015 Liu, YZ; Jiang, YH; Xing, JD; Zhou, R; Feng, J, " Mechanical properties and electronic structures of M23C6 (M = Fe, Cr, Mn)-type multicomponent carbides", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 648, Page 874-880. (Details and Link to paper) [Cited 4 times]

  • 2015 Lin, Y; Hu, CL; Mao, JG, " K2Pb3(CO3)(3)F-2 and KCdCO3F: Novel Fluoride Carbonates with Layered and 3D Framework Structures", INORGANIC CHEMISTRY, Vol 54, Issue 21, Page 10407-10414. (Details and Link to paper) [Cited 6 times]

  • 2015 Furukawa, S; Ochi, K; Luo, H; Miyazaki, M; Komatsu, T, " Selective Stereochemical Catalysis Controlled by Specific Atomic Arrangement of Ordered Alloys", CHEMCATCHEM, Vol 7, Issue 21, Page 3472-3479. (Details and Link to paper) [Cited 3 times]

  • 2015 Chen, ZB; Tan, HL; Yu, L; Xiang, C, " Ab initio study of the opto-electronic and elastic properties of MgGaxAl(2-x)O4", EUROPEAN PHYSICAL JOURNAL B, Vol 88, Issue 11, Article No. 281. (Details and Link to paper)

  • 2015 Chen, ZQ; Li, F; Hu, M; Li, CM, " Elastic properties, hardness, and anisotropy in baddeleyite IVTMO2 (M=Ti, Zr, Hf)", SCIENCE CHINA-MATERIALS, Vol 58, Issue 11, Page 893-905. (Details and Link to paper)

  • 2015 Chen, CF; Cheng, YC; Hong, CW, " First Principles Molecular Dynamics Computation on Ionic Transport Properties in Molten Salt Materials", CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, Vol 109, Issue 3, Page 263-283. (Details)

  • 2015 Al-Sagheer, F; Bumajdad, A; Madkour, M; Ghazal, B, " Optoelectronic Characteristics of ZnS Quantum Dots: Simulation and Experimental Investigations", SCIENCE OF ADVANCED MATERIALS, Vol 7, Issue 11, Page 2352-2360. (Details and Link to paper) [Cited 4 times]

  • 2015 Peng, Q; Ding, J; Wei, XL; Jiang, G; Yang, XX, " First-Principles Study for Thermodynamic Properties of Solid System", INTERNATIONAL JOURNAL OF THERMOPHYSICS, Vol 36, Issue 10-11, Page 2833-2844. (Details and Link to paper)

  • 2015 Hu, JQ; Xie, M; Zhang, JM; Yang, YC; Liu, MM; Chen, YT; Chen, S; Wang, SB; Wang, S, " First Principles Study of Stability and Thermal Properties of AuxCuy Compounds", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 11, Page 2677-2682. (Details)

  • 2015 Qi, L; Jin, YC; Zhao, YH; Hou, H; Yang, XM; Han, PD, " Pressure Effects on the Electronic Structure and Mechanical Properties of Ni3Pt: a First-Principles Study", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 11, Page 2751-2756. (Details)

  • 2015 Liu, Z; Ju, Y; Mao, PL; Yu, B; Wang, F, " First-Principles Calculation of Electronic Structure and Elastic Property of Binary Phases in Mg-Al-Sn-Y Alloy", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 11, Page 2775-2781. (Details)

  • 2015 Lin, L; Liu, TZ; Zhang, ZH; Tao, HL; He, M; Song, B; Zhang, ZY, " Vacancy induced magnetism in N-doped 4H-SiC by first-principle calculations", SOLID STATE SCIENCES, Vol 49, Page 78-82. (Details and Link to paper)

  • 2015 Xiang, D; Wu, Q; Liu, ZC; Zhu, WH; Xiao, HM, " Comparative DFT-D studies on structural and absorption properties of crystalline 3,3 '-dinitroamino-4,4 '-azoxyfurazan, 3,3 '-dinitro-4,4 '-azoxyfurazan, and 3,4-bis(3-nitrofurazan-4-yl) furoxan under high pressures", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 11, Page 1191-1198. (Details and Link to paper)

  • 2015 Khatoonabadi, SH; Bajic, IV; Shan, YF, " Compressed-domain correlates of human fixations in dynamic scenes", MULTIMEDIA TOOLS AND APPLICATIONS, Vol 74, Issue 22, Page 10057-10075. (Details and Link to paper) [Cited 2 times]

  • 2015 Liu, BH; Luo, HZ; Xin, YP; Zhang, YJ; Meng, FB; Liu, HY; Liu, EK; Wang, WH; Wu, GG, " Unusual site preference of Cu in Ni-2-based Heusler alloys Ni2CuSb and Ni2CuSn", SOLID STATE COMMUNICATIONS, Vol 222, Page 23-27. (Details and Link to paper)

  • 2015 Shao, ZG; Sun, ZL, " Optical properties of alpha-, beta- gamma-, and 6,6,12-graphyne structures: First-principle calculations", PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol 74, Page 438-442. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhang, XC; Lu, BQ; Li, R; Fan, CM; Liang, ZH; Han, PD, " Structural, electronic and optical properties of Ilmenite ATiO(3)(A=Fe, Co, Ni)", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 39, Page 6-16. (Details and Link to paper) [Cited 2 times]

  • 2015 Gultekin, A; Ouml;zturk, MK; Tamer, M; Bas, T, " The study of structural, electronic, elastic and optical properties in Be1-xZnxTe alloys", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 39, Page 629-635. (Details and Link to paper)

  • 2015 Pan, Y; Huang, HW; Wang, X; Lin, YH, " Phase stability and mechanical properties of hafnium borides: A first-principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 109, Page 1-6. (Details and Link to paper) [Cited 3 times]

  • 2015 Yang, J; Feng, J; Zhao, M; Ren, XR; Pan, W, " Electronic structure, mechanical properties and anisotropy of thermal conductivity of Y-Si-O-N quaternary crystals", COMPUTATIONAL MATERIALS SCIENCE, Vol 109, Page 231-239. (Details and Link to paper) [Cited 3 times]

  • 2015 Dong, N; Zhang, CL; Liu, H; Fan, GW; Fang, XD; Han, PD, " Effects of different alloying additives X (X = Si, Al, V, Ti, Mo, W, Nb, Y) on the adhesive behavior of Fe/Cr2O3 interfaces: A first-principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 109, Page 293-299. (Details and Link to paper) [Cited 4 times]

  • 2015 Liu, N; Wang, XY; Wan, YL, " First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L1(2) structure under high pressure", INTERMETALLICS, Vol 66, Page 103-110. (Details and Link to paper) [Cited 2 times]

  • 2015 Bai, WF; Liu, F; Li, P; Shen, B; Zhai, JW; Chen, HD, " Structure and electromechanical properties in Bi0.5Na0.5TiO3-based lead-free piezoceramics with calculated end-member Bi(Ni0.5Ti0.5)O-3", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 35, Issue 13, Page 3457-3466. (Details and Link to paper) [Cited 7 times]

  • 2015 Tian, ZL; Zheng, LY; Wang, JY, " Synthesis, mechanical and thermal properties of a damage tolerant ceramic: beta-Lu2Si2O7", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 35, Issue 13, Page 3641-3650. (Details and Link to paper)

  • 2015 Dunstan, MT; Griffin, JM; Blanc, F; Leskes, M; Grey, CP, " Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 43, Page 24255-24264. (Details and Link to paper) [Cited 4 times]

  • 2015 Ohsawa, T; Ueda, S; Suzuki, M; Tateyama, Y; Williams, JR; Ohashi, N, " Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations", APPLIED PHYSICS LETTERS, Vol 107, Issue 17, Article No. 171604. (Details and Link to paper)

  • 2015 Jiang, QG; Zhang, JF; Ao, ZM; Wu, YP, " First Principles Study on the Electronic Structure and Interface Stability of Hybrid Silicene/Fluorosilicene Nanoribbons", SCIENTIFIC REPORTS, Vol 5, Article No. 15734. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhao, YH; Qi, L; Jin, YC; Wang, K; Tian, JZ; Han, PD, " The structural, elastic, electronic properties and Debye temperature of D0(22)-Ni3V under pressure from first-principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 647, Page 1104-1110. (Details and Link to paper)

  • 2015 Mao, D; Zhang, SL; Wang, YD; Gan, XT; Zhang, WD; Mei, T; Wang, YG; Wang, YS; Zeng, HB; Zhao, JL, " WS2 saturable absorber for dissipative soliton mode locking at 1.06 and 1.55 mu m", OPTICS EXPRESS, Vol 23, Issue 21, Page 27509-27519. (Details and Link to paper) [Cited 28 times]

  • 2015 Wang, MJ; Liu, J; Hu, JB; Liu, F, " O-2-CO2 Mixed Gas Production Using a Zr-Doped Cu-Based Oxygen Carrier", INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol 54, Issue 40, Page 9805-9812. (Details and Link to paper) [Cited 2 times]

  • 2015 Gao, W; Cui, TT; Zhu, YF; Wen, Z; Zhao, M; Li, JC; Jiang, Q, " Design Principles of Inert Substrates for Exploiting Gold Clusters' Intrinsic Catalytic Reactivity", SCIENTIFIC REPORTS, Vol 5, Article No. 15095. (Details and Link to paper)

  • 2015 Pozina, G; Kaliteevski, MA; Nikitina, EV; Denisov, DV; Polyakov, NK; Pirogov, EV; Goray, LI; Gubaydullin, AR; Ivanov, KA; Kaliteevskaya, NA; Egorov, AY; Clark, SJ, " Super-radiant mode in InAs-monolayer-based Bragg structures", SCIENTIFIC REPORTS, Vol 5, Article No. 14911. (Details and Link to paper) [Cited 2 times]

  • 2015 Shen, Y; Chen, L; Zhang, SQ; Qian, YS, " Quantum efficiency decay mechanism of NEA GaN photocathode: A first-principles research", CHINESE OPTICS LETTERS, Vol 13, Issue 10, Article No. 100401. (Details and Link to paper) [Cited 2 times]

  • 2015 Pan, Y; Lin, YH, " Influence of B Concentration on the Structural Stability and Mechanical Properties of Nb-B Compounds", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 40, Page 23175-23183. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhou, HL; Gu, QT; Zhang, QH; Liu, BA; Zhu, LL; Zhang, LS; Zhang, F; Xu, XG; Wang, ZP; Sun, X; Zhao, X, " Raman spectroscopic study on the micro-structure of NH4H2PO4 and ND4D2PO4 crystals", ACTA PHYSICA SINICA, Vol 64, Issue 19, Article No. 197801. (Details and Link to paper) [Cited 2 times]

  • 2015 Hu, TJ; Cui, XY; Li, XF; Wang, JS; Yang, JH; Gao, CX, " Effects of pressure on the carrier behavior of HgSe", HIGH PRESSURE RESEARCH, Vol 35, Issue 4, Page 372-378. (Details and Link to paper)

  • 2015 Shwetha, G; Kanchana, V; Yedukondalu, N; Vaitheeswaran, G, " Ab initio study of scintillating lanthanide oxyhalide host materials", MATERIALS RESEARCH EXPRESS, Vol 2, Issue 10, Article No. 105901. (Details and Link to paper)

  • 2015 Wang, LY; Dai, XF; Wang, XT; Cui, YT; Liu, EK; Wang, WH; Wu, GH; Liu, GD, " Antisite-induced half-metallicity and fully-compensated ferrimagnetism in Co-Mn-V-Al alloy", MATERIALS RESEARCH EXPRESS, Vol 2, Issue 10, Article No. 106101. (Details and Link to paper)

  • 2015 Xiang, D; Wu, Q; Liu, ZC; Zhu, WH; Xiao, HM, " Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole", JOURNAL OF CHEMICAL SCIENCES, Vol 127, Issue 10, Page 1777-1784. (Details and Link to paper) [Cited 3 times]

  • 2015 Chihi, T; Reffas, M; Fatmi, M; Bouhemadou, A; Ghebouli, B; Ghebouli, MA, " Brittle to Ductile Transition Dependence upon the Transition Pressure of MB2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) Compounds", CHINESE JOURNAL OF PHYSICS, Vol 53, Issue 5, Article No. 100802. (Details and Link to paper)

  • 2015 Zhang, R; Gao, PF; Wang, XZ; Zhou, YH, " First-principles study on elastic and superconducting properties of Nb3Sn and Nb3Al under hydrostatic pressure", AIP Advances, Vol 5, Issue 10, Article No. 107233. (Details and Link to paper)

  • 2015 Li, HR; Cheng, XL; Zhang, H; Zhao, F, " Influences of neutral oxygen vacancies and E-1 ' centers on alpha-quartz", CHINESE PHYSICS B, Vol 24, Issue 10, Article No. 106105. (Details and Link to paper)

  • 2015 Huang, XQ; Yang, H; Zhao, SP; Liu, JL; Ren, XM, " Intercalation of Lamellar Mineral Kaolinite with 2-Picolinic Acid: Facile Preparation, Crystal Structure Optimization, and Proton Conductivity", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 28, Page 4708-4714. (Details and Link to paper) [Cited 2 times]

  • 2015 Wang, LY; Dai, XF; Wang, XT; Li, Y; Wu, ZM; Cui, YT; Liu, GD, " Highly-spin-polarized interface in CoTiSb/Fe(Mn)/CoTiSb superlattice", SUPERLATTICES AND MICROSTRUCTURES, Vol 86, Page 493-500. (Details and Link to paper)

  • 2015 Djemil, R; Attoui-Yahia, O; Khatmi, D, " DFT-ONIOM study of the dopamine-beta-CD complex: NBO and AIM analysis", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 10, Page 1115-1121. (Details and Link to paper)

  • 2015 Shi, HF; Zhou, CP; Zhang, CL, " Silver vanadate nanowires: photocatalytic properties and theoretical calculations", RESEARCH ON CHEMICAL INTERMEDIATES, Vol 41, Issue 10, Page 7725-7737. (Details and Link to paper)

  • 2015 Kotmool, K; Bovornratanaraks, T; Yoodee, K, " Ab initio study of structural phase transformations and band gap of chalcopyrite phase in AgInTe2 under high pressure", SOLID STATE COMMUNICATIONS, Vol 220, Page 25-30. (Details and Link to paper)

  • 2015 Zhang, L; Wang, XT; Rozale, H; Gao, YC; Wang, LY; Chen, XB, " Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr(2)IrZ (Z = Al, Ga, In)", CURRENT APPLIED PHYSICS, Vol 15, Issue 10, Page 1117-1123. (Details and Link to paper) [Cited 5 times]

  • 2015 Kebede, MA; Phasha, MJ; Kunjuzwa, N; Mathe, MK; Ozoemena, KI, " Solution-combustion synthesized aluminium-doped spinel (LiAl (x) Mn2-x O-4) as a high-performance lithium-ion battery cathode material", APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, Vol 121, Issue 1, Page 51-57. (Details and Link to paper) [Cited 2 times]

  • 2015 Luo, BC; Wang, XH; Tian, EK; Li, GW; Li, LT, " Structural and electronic properties of cubic KNbO3 (001) surfaces: A first-principles study", APPLIED SURFACE SCIENCE, Vol 351, Page 558-564. (Details and Link to paper)

  • 2015 Baraban, AP; Gabis, IE; Dmitriev, VA; Dobrotvorskii, MA; Kuznetsov, VG; Matveeva, OP; Titov, SA; Voyt, AP; Elets, DI, " Luminescent properties of aluminum hydride", JOURNAL OF LUMINESCENCE, Vol 166, Page 162-166. (Details and Link to paper)

  • 2015 Chen, XY; Zhang, ZJ; Feng, A; Xu, M; Zhao, JT; Xu, FF, " Electronic structure, optical and thermal/concentration quenching properties of Lu2_2xEu2xWO6 (0 <= x <= 0.2)", MATERIALS RESEARCH BULLETIN, Vol 70, Page 26-31. (Details and Link to paper)

  • 2015 Park, SW; Moon, BK; Jeong, JH; Bae, JS; Kim, JH, " Crystal structure, electronic structure, and photoluminescent properties of SrMoO4:Tb3+ phosphors", MATERIALS RESEARCH BULLETIN, Vol 70, Page 403-411. (Details and Link to paper) [Cited 5 times]

  • 2015 Yun, JN; Zhang, ZY; Yan, JF; Zhao, W; Xu, MZ, " First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of gamma-graphyne", COMPUTATIONAL MATERIALS SCIENCE, Vol 108, Page 147-152. (Details and Link to paper) [Cited 4 times]

  • 2015 Zheng, HY; Li, J; Zhang, XC; Li, Z; Xie, KC, " Structural and electronic properties of Cu-doped Zn-5(OH)(6)(CO3)(2) from first principles", JOURNAL OF MATERIALS SCIENCE, Vol 50, Issue 20, Page 6794-6807. (Details and Link to paper)

  • 2015 Zhang, B; Wu, LL; Wan, B; Zhang, JW; Li, ZH; Gou, HY, " Structural evolution, mechanical properties, and electronic structure of Al-Mg-Si compounds from first principles", JOURNAL OF MATERIALS SCIENCE, Vol 50, Issue 19, Page 6498-6509. (Details and Link to paper) [Cited 2 times]

  • 2015 Sun, LC; Tian, ZL; Wang, JY, " Low thermal conductivity of Lu4Si2O7N2: Theoretical and experimental studies", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 35, Issue 12, Page 3237-3247. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, LL; Li, HL; Guo, YZ; Tang, KC; Woicik, J; Robertson, J; McIntyre, PC, " Selective Passivation of GeO2/Ge Interface Defects in Atomic Layer Deposited High-k MOS Structures", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 37, Page 20499-20506. (Details and Link to paper) [Cited 7 times]

  • 2015 Dawson, JA; Guo, Y; Robertson, J, " Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance", APPLIED PHYSICS LETTERS, Vol 107, Issue 12, Article No. 122110. (Details and Link to paper) [Cited 2 times]

  • 2015 Ding, Y; Zhen, W; Liu, Y; Ying, D; Xie, SJ, " Spin-polarization of organic molecules at the ferromagnetic surface", ACTA PHYSICA SINICA, Vol 64, Issue 18, Article No. 187305. (Details and Link to paper)

  • 2015 Wu, LL; Wan, B; Zhao, Y; Zhang, YK; Liu, HY; Wang, YC; Zhang, JW; Gou, HY, " Unraveling Stable Vanadium Tetraboride and Triboride by First-Principles Computations", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 37, Page 21649-21657. (Details and Link to paper) [Cited 7 times]

  • 2015 Pan, Y; Lin, YH; Wang, XH; Chen, SS; Wang, LJ; Tong, CC; Cao, Z, " Structural stability and mechanical properties of Pt-Zr alloys from first-principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 643, Page 49-55. (Details and Link to paper) [Cited 3 times]

  • 2015 Ma, HB; Man, ZY; Liu, JX; Xu, FF; Zhang, GJ, " Microstructures, solid solution formation and high-temperature mechanical properties of ZrB2 ceramics doped with 5 vol.% WC", MATERIALS & DESIGN, Vol 81, Page 133-140. (Details and Link to paper) [Cited 6 times]

  • 2015 He, X; Liu, XQ; He, B; Wang, HG; Liu, XD; Tian, ZY; Chu, W; Xue, Y, " Coalbed Methane Adsorption on Al-, Si-, P- and S-containing Coal Models Predicted by Density Functional Theory", CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, Vol 36, Issue 9, Page 1786-1793. (Details and Link to paper)

  • 2015 Elhamra, F; Lakel, S; Ibrir, M; Almi, K; Meradji, H, " Theoretical investigation of elastic and phononic properties of Zn1-xBexO alloys", MODERN PHYSICS LETTERS B, Vol 29, Issue 24, Article No. 1550140. (Details and Link to paper)

  • 2015 Swainson, IP; Stock, C; Parker, SF; Van Eijck, L; Russina, M; Taylor, JW, " From soft harmonic phonons to fast relaxational dynamics in CH3NH3PbBr3", PHYSICAL REVIEW B, Vol 92, Issue 10, Article No. 100303. (Details and Link to paper) [Cited 19 times]

  • 2015 Wu, D; Bai, XJ; Tian, HR; Yang, WT; Li, ZW; Huang, Q; Du, SY; Sun, ZM, " Uranyl Carboxyphosphonates Derived from Hydrothermal in Situ Ligand Reaction: Syntheses, Structures, and Computational Investigations", INORGANIC CHEMISTRY, Vol 54, Issue 17, Page 8617-8624. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, X; Bai, Y; Wang, BC; Su, YJ, " Water adsorption induced in-plane domain switching on BaTiO3 surface", JOURNAL OF APPLIED PHYSICS, Vol 118, Issue 9, Article No. 94104. (Details and Link to paper)

  • 2015 Xu, GZ; Zhang, XM; Hou, ZP; Wang, Y; Liu, EK; Xi, XK; Wang, SG; Wang, WQ; Luo, HZ; Wang, WH; Wu, GH, " New spin injection scheme based on spin gapless semiconductors: A first-principles study", EPL, Vol 111, Issue 6, Article No. 68003. (Details and Link to paper) [Cited 2 times]

  • 2015 Bai, YL; He, XD; Wang, RG, " Lattice dynamics of Al-containing MAX-phase carbides: a first-principle study", JOURNAL OF RAMAN SPECTROSCOPY, Vol 46, Issue 9, Page 784-794. (Details and Link to paper) [Cited 2 times]

  • 2015 Wan, W; Wang, HD, " First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene", MATERIALS, Vol 8, Issue 9, Page 6163-6178. (Details and Link to paper)

  • 2015 Lv, XS; Yang, YG; Liu, B; Zhang, YY; Wei, L; Zhao, X; Wang, XP, " Electronic structure and Raman spectroscopy study of dibarium magnesium orthoborate, Ba2Mg(BO3)(2)", VIBRATIONAL SPECTROSCOPY, Vol 80, Page 53-58. (Details and Link to paper)

  • 2015 Sheng, CQ; Li, WJ; Du, YY; Chen, GH; Chen, Z; Li, HY; Li, HN, " Hydrogen bonds in PC61BM solids", AIP ADVANCES, Vol 5, Issue 9, Article No. 97201. (Details and Link to paper)

  • 2015 Tsuppayakorn-aek, P; Chaimayo, W; Pinsook, U; Bovornratanaraks, T, " Existence of the beta-tin structure in Sr: First evidence from computational approach", AIP ADVANCES, Vol 5, Issue 9, Article No. 97202. (Details and Link to paper)

  • 2015 Tian, ZL; Zheng, LY; Wang, JM; Yang, JB; Yang, G; Wang, JY, " Damage Tolerance and Extensive Plastic Deformation of -Yb2Si2O7 from Room to High Temperatures", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 98, Issue 9, Page 2843-2851. (Details and Link to paper) [Cited 2 times]

  • 2015 Gao, YC; Wang, XT; Rozale, H; Lu, JW, " Theoretical investigations of electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr(2)VZ (Z = Al, Ga, In)", JOURNAL OF THE KOREAN PHYSICAL SOCIETY, Vol 67, Issue 5, Page 881-888. (Details and Link to paper) [Cited 3 times]

  • 2015 Cheng, HW; Zhang, NJ; Xiong, XL; Lu, XG; Zhao, HB; Li, SG; Zhou, ZF, " Synthesis, Oxygen Permeation, and CO2-Tolerance Properties of Ce0.8Gd0.2O2-delta-Ba0.95La0.05Fe1-xNbxO3-delta Dual-Phase Membranes", ACS SUSTAINABLE CHEMISTRY & ENGINEERING, Vol 3, Issue 9, Page 1982-1992. (Details and Link to paper)

  • 2015 Reeve, ZEM; Goward, GR; Bain, AD, " Identification of electrochemical reaction products in lithium-oxygen cells with Li-7 nutation spectroscopy", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 9, Page 976-982. (Details and Link to paper)

  • 2015 Moudrakovski, IL; Ratcliffe, CI; Ripmeester, JA, " Introducing new half-integer quadrupolar nuclei for solid state NMR of inclusion compounds", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 9, Page 1014-1024. (Details and Link to paper)

  • 2015 Lei, XW; Yue, CY; Zhao, JQ; Han, YF; Ba, ZR; Wang, C; Liu, XY; Gong, YP; Liu, XY, " Syntheses, Crystal Structures, and Photocatalytic Properties of Polymeric Iodoargentates [TM(2,2-bipy)(3)]Ag3I5 (TM = Mn, Fe, Co, Ni, Zn)", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 26, Page 4412-4419. (Details and Link to paper) [Cited 8 times]

  • 2015 Xu, C; Liu, CM; Duan, MY; Wang, HK, " Elastic anisotropy and thermodynamic properties of chromium tetraboride from first-principles calculations", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 252, Issue 9, Page 1971-1980. (Details and Link to paper)

  • 2015 Zhang, JY; Gong, XD, " Computer simulations and analysis of structural and energetic features of crystalline cage energetic compound: 2, 4, 6, 8, 12-pentanitro-10-(3, 5, 6-trinitro (2-pyridyl))-2, 4, 6, 8, 12-hexaazatetracyclo [5.5.0.0(3,11).0(5,9)]dodecane", JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Vol 28, Issue 9, Page 577-585. (Details and Link to paper)

  • 2015 Khadraoui, Z; Horchani-Naifer, K; Ferhi, M; Ferid, M, " Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations", OPTICAL MATERIALS, Vol 47, Page 484-489. (Details and Link to paper) [Cited 2 times]

  • 2015 Lu, Y; Zhou, YZ; Wu, CH; Chen, XM; Wang, JJ; Yu, QC; Liu, DC; Yang, B, " Dynamic simulation and experimental study of a novel Al extraction method from AlN under vacuum", VACUUM, Vol 119, Page 102-105. (Details and Link to paper)

  • 2015 Pluengphon, P; Bovornratanaraks, T, " Phase stability and elastic properties of CuGaSe2 under high pressure", SOLID STATE COMMUNICATIONS, Vol 218, Page 1-5. (Details and Link to paper)

  • 2015 Lv, QQ; Jin, XL; Zhuang, Q; Zhang, HD; Bao, K; Cui, T, " Phase transition in crystal hydrogen under high pressure", SOLID STATE COMMUNICATIONS, Vol 217, Page 6-12. (Details and Link to paper)

  • 2015 Yun, JN; Zhang, ZY; Yan, JF; Zhao, W, " First-principles study of B doping effect on the electronic structure and magnetic properties of gamma-graphyne", THIN SOLID FILMS, Vol 589, Page 662-668. (Details and Link to paper)

  • 2015 Hou, XJ; Li, HQ; Liu, QF; Cheng, HF; He, P; Lia, SP, " Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite", APPLIED SURFACE SCIENCE, Vol 347, Page 439-447. (Details and Link to paper) [Cited 3 times]

  • 2015 Park, SA; Lee, EK; Song, H; Kim, YT, " Bifunctional enhancement of oxygen reduction reaction activity on Ag catalysts due to water activation on LaMnO3 supports in alkaline media", SCIENTIFIC REPORTS, Vol 5, Article No. 13552. (Details and Link to paper) [Cited 7 times]

  • 2015 Cadiau, A; Lee, JS; Borges, DD; Fabry, P; Devic, T; Wharmby, MT; Martineau, C; Foucher, D; Taulelle, F; Jun, CH; Hwang, YK; Stock, N; De Lange, MF; Kapteijn, F; Gascon, J; Maurin, G; Chang, JS; Serre, C, " Design of Hydrophilic Metal Organic Framework Water Adsorbents for Heat Reallocation", ADVANCED MATERIALS, Vol 27, Issue 32, Page 4775-4780. (Details and Link to paper) [Cited 12 times]

  • 2015 Li, D; Tian, FB; Chu, BH; Duan, DF; Sha, XJ; Lv, YZ; Zhang, HD; Lu, N; Liu, BB; Cui, T, " Ab initio structure determination of n-diamond", SCIENTIFIC REPORTS, Vol 5, Article No. 13447. (Details and Link to paper) [Cited 4 times]

  • 2015 He, TW; Jiang, YH; Zhou, R; Feng, J, " The electronic structure, mechanical and thermodynamic properties of Mo2XB2 and MoX2B4 (X = Fe, Co, Ni) ternary borides", JOURNAL OF APPLIED PHYSICS, Vol 118, Issue 7, Article No. 75902. (Details and Link to paper)

  • 2015 Yang, ZH; Zhang, YP; Zhang, MG; Xu, Q; Zhang, YN; Zhang, R, " The Electronic and Optical Properties of Tetrahedral Doped Co1-xRexCr2O4 (Re = Li, Na, K, Rb) Spinel", JOURNAL OF INORGANIC MATERIALS, Vol 30, Issue 8, Page 819-824. (Details)

  • 2015 Xu, SM; Pan, T; Dou, YB; Yan, H; Zhang, ST; Ning, FY; Shi, WY; Wei, M, " Theoretical and Experimental Study on (MMIII)-M-II-Layered Double Hydroxides as Efficient Photocatalysts toward Oxygen Evolution from Water", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 33, Page 18823-18834. (Details and Link to paper) [Cited 22 times]

  • 2015 Yang, YC; Xu, L; Huang, WQ; Luo, CY; Huang, GF; Peng, P, " Electronic Structures and Photocatalytic Responses of SrTiO3(100) Surface Interfaced with Graphene, Reduced Graphene Oxide, and Graphane: Surface Termination Effect", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 33, Page 19095-19104. (Details and Link to paper) [Cited 9 times]

  • 2015 Khadraoui, Z; Horchani-Naifer, K; Ferhi, M; Ferid, M, " Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO4", CHEMICAL PHYSICS, Vol 457, Page 37-42. (Details and Link to paper) [Cited 3 times]

  • 2015 Nguyen, TT; Jung, J; Trivelli, X; Trebosc, J; Cordier, S; Molard, Y; Le Polles, L; Pickard, CJ; Cuny, J; Gautier, R, " Evaluation of Mo-95 Nuclear Shielding and Chemical Shift of [Mo6X14](2-) Clusters in the Liquid Phase", INORGANIC CHEMISTRY, Vol 54, Issue 16, Page 7673-7683. (Details and Link to paper)

  • 2015 Lv, ZQ; Zhou, ZA; Sun, SH; Fu, WT, " Phase stability, electronic and elastic properties of Fe6-xWxC (x=0-6) from density functional theory", MATERIALS CHEMISTRY AND PHYSICS, Vol 164, Page 115-121. (Details and Link to paper)

  • 2015 Zhao, YH; Hou, H; Zhao, YH; Han, PD, " First-principles study of the nickel-silicon binary compounds under pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 640, Page 233-239. (Details and Link to paper) [Cited 6 times]

  • 2015 Yi, GH; Zhang, XY; Qin, JQ; Ning, JL; Zhang, SH; Ma, MZ; Liu, RP, " Mechanical, electronic and thermal properties of Cu5Zr and Cu5Hf by first-principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 640, Page 455-461. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhang, CX; Zhang, X; Kang, LY; Wang, N; Wang, MD; Sun, XM; Wang, WX, " Adsorption and transformation mechanism of NO2 on NaCl(100) surface: A density functional theory study", SCIENCE OF THE TOTAL ENVIRONMENT, Vol 524, Page 195-200. (Details and Link to paper) [Cited 2 times]

  • 2015 Rong, C; Liu, JY; Lin, JD; Li, QL, " Synthesis and DFT Calculation of a Four-coordinated Manganese Compound Mn-2(BPTC)", CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, Vol 34, Issue 8, Page 1170-1178. (Details)

  • 2015 Wang, SJ; Wang, XQ; Li, JM; Jia, Y; Wang, F, " Electronic and optical properties of Er doped in AlN", MODERN PHYSICS LETTERS B, Vol 29, Issue 21, Article No. 1550114. (Details and Link to paper)

  • 2015 Feng, LP; Su, J; Liu, ZT, " Computational study of hafnium metal contacts to monolayer WSe2", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 639, Page 210-214. (Details and Link to paper) [Cited 3 times]

  • 2015 Yang, H; Hu, CL; Xu, X; Mao, JG, " Series of SHG Materials Based on Lanthanide Borate Acetate Mixed Anion Compounds", INORGANIC CHEMISTRY, Vol 54, Issue 15, Page 7516-7523. (Details and Link to paper) [Cited 9 times]

  • 2015 Tang, XL; Feng, DX; Wan, SM; Kang, L; Zhang, B; Lin, ZS, " Crystal structure and Raman spectrum of Ba2Pb(B3O6)(2)", MATERIALS CHEMISTRY AND PHYSICS, Vol 163, Page 501-506. (Details and Link to paper)

  • 2015 Du, HC, " Theoretical study on the molecular and crystal structures of nitrogen trifluoride and its adduct with BF3", JOURNAL OF CHEMICAL SCIENCES, Vol 127, Issue 8, Page 1491-1496. (Details and Link to paper)

  • 2015 Chen, JJ; Duan, JZ; Zhao, DQ; Zhang, JR; Yang, Y; Duan, WS, " Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC)", CHINESE PHYSICS B, Vol 24, Issue 8, Article No. 88101. (Details and Link to paper)

  • 2015 Ma, JG; Zhang, CR; Gong, JJ; Wu, YZ; Kou, SZ; Yang, H; Chen, YH; Liu, ZJ; Chen, HS, " The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation", MATERIALS, Vol 8, Issue 8, Page 5508-5525. (Details and Link to paper)

  • 2015 Li, JH; Zhu, XH; Cheng, Y; Ji, GF, " Structural, Electronic, Elastic and Thermal Properties of Li2AgSb: First-Principles Calculations", ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, Vol 70, Issue 8, Page 611-618. (Details and Link to paper)

  • 2015 Yan, HY; Guo, YR; Song, QG; Chen, YF; Guo, SQ, " Electronic Structure and Ferromagnetic Properties of MgDoped Cubic BN from First-Principles Calculation", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 28, Issue 8, Page 2425-2430. (Details and Link to paper)

  • 2015 Cui, L; Hu, M; Wang, QQ; Xu, B; Yu, DL; Liu, ZY; He, JL, " Prediction of novel hard phases of Si3N4: First-principles calculations", JOURNAL OF SOLID STATE CHEMISTRY, Vol 228, Page 20-26. (Details and Link to paper) [Cited 8 times]

  • 2015 Zhang, L; Song, SN; Xi, W; Li, L; He, Y; Lin, H; Song, ZT, " Local structure of AlSb2Te3 thin film studied by experimental and theoretical methods", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 83, Page 52-57. (Details and Link to paper)

  • 2015 Zeng, YJ; Xing, HZ; Huang, Y; Fang, YB; Lu, AJ; Wang, CR; Xu, XF; Chen, XS, " The Structural and Electronic Properties of CdS/ZnS Core-Shell Nanowires", JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, Vol 15, Issue 8, Page 5851-5855. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhai, JH; Zhai, JG; Wan, AJ, " Electronic and optical properties of zinc-blende GeC by first principles study", MODERN PHYSICS LETTERS B, Vol 29, Issue 20, Article No. 1550103. (Details and Link to paper)

  • 2015 Yu, XM; Robertson, J, " Modeling of switching mechanism in GeSbTe chalcogenide superlattices", SCIENTIFIC REPORTS, Vol 5, Article No. 12612. (Details and Link to paper) [Cited 17 times]

  • 2015 Huang, XL; Duan, DF; Li, X; Li, FF; Huang, YP; Wu, G; Liu, YX; Zhou, Q; Liu, BB; Cui, T, " High-pressure polymorphism as a step towards high density structures of LiAlH4", APPLIED PHYSICS LETTERS, Vol 107, Issue 4, Article No. 41906. (Details and Link to paper)

  • 2015 Zhu, SC; Fang, JM; Yao, KL; Wu, YQ, " Nearly Perfect Spin Filter Based on a Wire of Half-Metallic (eta(5)-C5H5)Ti(eta(8)-C8H8)Ti Units", PHYSICAL REVIEW APPLIED, Vol 4, Issue 1, Article No. 14019. (Details and Link to paper)

  • 2015 Wu, Q; Chen, H; Xiong, GL; Zhu, WH; Xiao, HM, " Decomposition of a 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal at Decomposition Temperature Coupled with Different Pressures: An ab Initio Molecular Dynamics Study", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 29, Page 16500-16506. (Details and Link to paper) [Cited 7 times]

  • 2015 Li, DM; Li, FF; Li, Y; Wu, XX; Fu, GY; Liu, ZX; Wang, XL; Cui, QL; Zhu, HY, " High-Pressure Studies of Rubidium Azide by Raman and Infrared Spectroscopies", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 29, Page 16870-16878. (Details and Link to paper) [Cited 5 times]

  • 2015 Jiang, Y; Liu, GL, " Influences of shear deformation on electronic structure and optical properties of B, N doped carbon nanotube superlattices", ACTA PHYSICA SINICA, Vol 64, Issue 14, Article No. 147304. (Details and Link to paper)

  • 2015 Romero, M; Escamilla, R; Marquina, V; Gomez, R, " Structural and mechanic properties of RFeO3 with R = Y, Eu and La perovskites: a first-principles calculation", EUROPEAN PHYSICAL JOURNAL D, Vol 69, Issue 7, Article No. 177. (Details and Link to paper)

  • 2015 Luo, K; Deng, QH; Zha, XH; Huang, Q; Francisco, JS; Yu, XH; Qiao, YJ; He, J; Du, SY, " Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation", MOLECULAR PHYSICS, Vol 113, Issue 13-14, Page 1794-1801. (Details and Link to paper) [Cited 5 times]

  • 2015 Liu, N; Wang, XY; Wan, YL, " First principles calculations of structural, elastic, electronic properties of Ir3Zr with L1(2) structure under high pressure", MATERIALS CHEMISTRY AND PHYSICS, Vol 162, Page 807-812. (Details and Link to paper) [Cited 4 times]

  • 2015 Gudelli, VK; Kanchana, V, " Electronic structure, transport, and phonons of SrAgChF (Ch = S, Se, Te): Bulk superlattice thermoelectrics", PHYSICAL REVIEW B, Vol 92, Issue 4, Article No. 45206. (Details and Link to paper) [Cited 6 times]

  • 2015 Walker, SM; Becker, U, " Uranyl (VI) and neptunyl (V) incorporation in carbonate and sulfate minerals: Insight from first-principles", GEOCHIMICA ET COSMOCHIMICA ACTA, Vol 161, Page 19-35. (Details and Link to paper)

  • 2015 Huang, ZF; Chen, F; Su, R; Wang, ZH; Li, JY; Shen, Q; Zhang, LM, " Electronic and optical properties of Y-doped Si3N4 by density functional theory", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 637, Page 376-381. (Details and Link to paper) [Cited 2 times]

  • 2015 Pan, YF; Zhan, YZ; Wang, Y, " Structural, electronic and magnetic properties of RE2Ti3Si4 (RE = Gd, Tb, Er) compounds: A first principle study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 637, Page 524-530. (Details and Link to paper)

  • 2015 Xiang, HM; Feng, ZH; Li, ZP; Zhou, YC, " Theoretical investigations on mechanical and thermal properties of MSiO4 (M = Zr, Hf)", JOURNAL OF MATERIALS RESEARCH, Vol 30, Issue 13, Page 2030-2039. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, SL; Hu, YH; Hu, ZY; Cai, B; Zeng, HB, " Hydrogenated arsenenes as planar magnet and Dirac material", APPLIED PHYSICS LETTERS, Vol 107, Issue 2, Article No. 22102. (Details and Link to paper) [Cited 37 times]

  • 2015 Wang, YF; Huang, HY; Meng, XD; Yang, F; Nan, JY; Song, QG; Huang, Q; Zhao, Y; Zhang, XD, " Electrical and structural properties of annealed ZnO: B thin films", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 636, Page 102-105. (Details and Link to paper) [Cited 5 times]

  • 2015 Liu, XX; Liu, LZ; Wu, XL; Chu, PK, " Electronic structures and optical properties induced by silicon twin boundaries: The first-principle calculation", PHYSICS LETTERS A, Vol 379, Issue 20-21, Page 1384-1390. (Details and Link to paper)

  • 2015 Yuan, JN; Cheng, Y; Zhang, XQ; Chen, XR; Cai, LC, " First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS2 Under Pressure", ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, Vol 70, Issue 7, Page 529-537. (Details and Link to paper)

  • 2015 Dai, YH; Chen, Z; Jin, B; Li, N; Li, XF, " Optimal migration path of Ag in HfO2: A first-principles study", CHINESE PHYSICS B, Vol 24, Issue 7, Article No. 73101. (Details and Link to paper)

  • 2015 Sang, DD; Wang, QL; Han, C; Chen, K; Pan, YW, " Electronic and optical properties of lithium niobate under high pressure: A first-principles study", CHINESE PHYSICS B, Vol 24, Issue 7, Article No. 77104. (Details and Link to paper) [Cited 2 times]

  • 2015 Su, J; Li, N; Zhang, YY; Feng, LP; Liu, ZT, " Role of vacancies in tuning the electronic properties of Au-MoS2 contact", AIP ADVANCES, Vol 5, Issue 7, Article No. 77182. (Details and Link to paper) [Cited 5 times]

  • 2015 Zhao, ZY; Zhao, X; Yi, J; Liu, QJ, " Effects of Nonmetal Doping on Electronic Structures and Optical Property of Anatase TiO2 from First-Principles Calculations", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 7, Page 1568-1574. (Details)

  • 2015 Wang, L; Bin, W; Shan, Y, " First-Principle Studies of AlCoCrCuFeNi High Entropy Alloys with the Pressure-Inducing", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 7, Page 1674-1678. (Details)

  • 2015 Xian, YJ; Nie, Q; Wen, SM; Liu, J; Deng, JS, " Investigation of pyrite surface state by DFT and AFM", JOURNAL OF CENTRAL SOUTH UNIVERSITY, Vol 22, Issue 7, Page 2508-2514. (Details and Link to paper)

  • 2015 Park, SA; Lim, H; Kim, YT, " Enhanced Oxygen Reduction Reaction Activity Due to Electronic Effects between Ag and Mn3O4 in Alkaline Media", ACS CATALYSIS, Vol 5, Issue 7, Page 3995-4002. (Details and Link to paper) [Cited 22 times]

  • 2015 Huang, HW; Li, XW; Wang, JJ; Dong, F; Chu, PK; Zhang, TR; Zhang, YH, " Anionic Group Self-Doping as a Promising Strategy: Band-Gap Engineering and Multi-Functional Applications of High-Performance CO32--Doped Bi2O2CO3", ACS CATALYSIS, Vol 5, Issue 7, Page 4094-4103. (Details and Link to paper) [Cited 76 times]

  • 2015 Li, CZ; Zhu, R; Ke, XX; Zhang, JM; Wang, LX; Zhang, L; Liao, ZM; Yu, DP, " Synthesis and Photovoltaic Properties of Cd3As2 Faceted Nanoplates and Nano-Octahedrons", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 7, Page 3264-3270. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, LY; Dai, XF; Wang, XT; Li, PP; Xia, QL; Zhang, Y; Cui, YT; Liu, GD, " Single spin channels in Fe-doped CoTiSb semiconductor", SUPERLATTICES AND MICROSTRUCTURES, Vol 83, Page 261-270. (Details and Link to paper) [Cited 3 times]

  • 2015 Li, Y; Li, JH; Liu, BX, " Homogeneous shear-driven reversible alpha-to-alpha '' phase transformation and superelasticity of titanium investigated by molecular dynamics simulations", ACTA MATERIALIA, Vol 93, Page 105-113. (Details and Link to paper)

  • 2015 Pindelska, E; Szeleszczuk, L; Pisklak, DM; Majka, Z; Kolodziejski, W, " Crystal Structures of Tiotropium Bromide and Its Monohydrate in View of Combined Solid-state Nuclear Magnetic Resonance and Gauge-Including Projector-Augmented Wave Studies", JOURNAL OF PHARMACEUTICAL SCIENCES, Vol 104, Issue 7, Page 2285-2292. (Details and Link to paper) [Cited 7 times]

  • 2015 Song, NH; Wang, YS; Ding, SY; Yang, YY; Zhang, J; Xu, B; Yi, L; Jia, Y, " The hydrogen storage behavior of Li-decorated monolayer WS2: A first-principles study", VACUUM, Vol 117, Page 63-67. (Details and Link to paper)

  • 2015 Chen, BS; Li, YZ; Guan, XY; Wang, C; Wang, CX; Gao, ZY, " First-principles study of structural, elastic and electronic properties of ZrIr alloy", COMPUTATIONAL MATERIALS SCIENCE, Vol 105, Page 66-70. (Details and Link to paper) [Cited 7 times]

  • 2015 Zhang, J; Mao, C; Chen, J; Long, CG; Tang, K; Zhang, MJ; Peng, P, " Strain tuned dehydrogenation thermodynamics of magnesium based hydride: A first principle study", COMPUTATIONAL MATERIALS SCIENCE, Vol 105, Page 71-74. (Details and Link to paper)

  • 2015 Wu, JJ; Liu, K; Chen, XM; Ma, WH; Yang, B; Dai, YN, " Prediction of Covalent Interactions Between Si and B, Fe, Al or Ca in Metallurgical Grade Silicon Using ab initio Molecular Dynamic Simulations", SILICON, Vol 7, Issue 3, Page 253-259. (Details and Link to paper) [Cited 2 times]

  • 2015 Gao, YC; Wang, XT, " d(0) half-metallicity of the bulk and surface (001) of full-Heusler alloy RbSrN2: A first-principle study", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 385, Page 394-401. (Details and Link to paper) [Cited 4 times]

  • 2015 Chu, BH; Li, D; Tian, FB; Duan, DF; Sha, XJ; Lv, YZ; Zhang, HD; Liu, BB; Cui, T, " Structural, mechanical, and electronic properties of Rh2B and RhB2: first-principles calculations", SCIENTIFIC REPORTS, Vol 5, Article No. 10500. (Details and Link to paper) [Cited 4 times]

  • 2015 Li, W; Chen, J; Hao, JJ; Guo, LN; Han, PD; Chen, ZL, " Effect of Fe doping on electronic structure, chemical bonds and dielectric properties of o-Mn7C3", PHYSICS LETTERS A, Vol 379, Issue 18-19, Page 1219-1223. (Details and Link to paper) [Cited 2 times]

  • 2015 Jiang, SQ; Wang, L; Hao, WC; Li, WX; Xin, HJ; Wang, WW; Wang, TM, " Visible-Light Photocatalytic Activity of S-Doped alpha-Bi2O3", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 25, Page 14094-14101. (Details and Link to paper) [Cited 2 times]

  • 2015 Huang, B; Duan, YH; Sun, Y; Peng, MJ; Chen, S, " Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 635, Page 213-224. (Details and Link to paper) [Cited 7 times]

  • 2015 Parkes, MA; Refson, K; d'Ayezac, M; Offer, GJ; Brandon, NP; Harrison, NM, " Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 24, Page 6412-6420. (Details and Link to paper)

  • 2015 Luo, F; Guo, ZC; Zhang, XL; Yuan, CY; Liu, CA; Cai, LC, " Elastic, mechanical, electronic properties and hardness of Nb2AsC from first principles", MOLECULAR PHYSICS, Vol 113, Issue 12, Page 1501-1507. (Details and Link to paper)

  • 2015 Chen, JJ; Wang, WK; Li, WW; Pei, DN; Yu, HQ, " Roles of Crystal Surface in Pt-Loaded Titania for Photocatalytic Conversion of Organic Pollutants: A First-Principle Theoretical Calculation", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 23, Page 12671-12678. (Details and Link to paper) [Cited 9 times]

  • 2015 Jeem, M; bin Julaihi, MRM; Ishioka, J; Yatsu, S; Okamoto, K; Shibayama, T; Iwasaki, T; Kato, T; Watanabe, S, " A pathway of nanocrystallite fabrication by photo-assisted growth in pure water", SCIENTIFIC REPORTS, Vol 5, Article No. 11429. (Details and Link to paper) [Cited 2 times]

  • 2015 An, W; Liu, TH; Wang, CH; Diao, CL; Luo, NN; Liu, Y; Qi, ZM; Shao, T; Wang, YY; Jiao, H; Tian, GS; Jing, XP, " Assignment for Vibrational Spectra of BaTiO3 Ferroelectric Ceramic Based on the First-Principles Calculation", ACTA PHYSICO-CHIMICA SINICA, Vol 31, Issue 6, Page 1059-1068. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, XT; Liu, GD; Rozale, H; Liu, XF; Wang, WH; Wu, GH; Dai, XF, " d(0) half-metallicity of D0(3)-type XN3 (X = Na, K and Rb): A first-principle study", COMPUTATIONAL MATERIALS SCIENCE, Vol 104, Page 1-9. (Details and Link to paper) [Cited 5 times]

  • 2015 Wang, C; Huang, TL; Wang, HY; Xue, XN; Jiang, QC, " Effects of distributions of Al, Zn and Al plus Zn atoms on the strengthening potency of Mg alloys: A first-principles calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 104, Page 23-28. (Details and Link to paper) [Cited 4 times]

  • 2015 Wang, GL; Li, YF; Gao, YM; Cheng, YH; Ma, SQ, " Theoretical study of structural, mechanical, thermal and electronic properties of Ti3B4 with Ta3B4 structure under high pressure", COMPUTATIONAL MATERIALS SCIENCE, Vol 104, Page 29-34. (Details and Link to paper) [Cited 4 times]

  • 2015 Lu, YL; Dong, SJ; Zhou, BZ; Zhao, H; Wu, P, " Correlation-induced metal-insulator transitions in d(0) magnetic superlattices based on alkaline-earth monoxides: Insights from ab initio calculations", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 384, Page 33-39. (Details and Link to paper) [Cited 4 times]

  • 2015 Wang, Q; Li, JH; Liu, BX, " Computation assisted design of favored composition for ternary Mg-Cu-Y metallic glass formation", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 22, Page 14879-14889. (Details and Link to paper) [Cited 2 times]

  • 2015 Xiang, HM; Feng, ZH; Li, ZP; Zhou, YC, " Temperature-dependence of structural and mechanical properties of TiB2: A first principle investigation", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 22, Article No. 225902. (Details and Link to paper) [Cited 4 times]

  • 2015 Madden, DC; Temprano, I; Sacchi, M; Jenkins, SJ, " Spontaneous Local Symmetry Breaking: A Conformational Study of Glycine on Cu{311}", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 23, Page 13041-13049. (Details and Link to paper) [Cited 4 times]

  • 2015 Min, G; Shu, WL; Qiang, Y; Lin, H; Zhu, WJ, " Optical properties of (Mg-0.97, Fe-0.03)O ferropericlase under the pressure of the Earth's lower mantle", ACTA PHYSICA SINICA, Vol 64, Issue 11, Article No. 119101. (Details and Link to paper)

  • 2015 Zhou, YC; Xiang, HM; Lu, XP; Feng, ZH; Li, ZP, " Theoretical prediction on mechanical and thermal properties of a promising thermal barrier material: Y4Al2O9", JOURNAL OF ADVANCED CERAMICS, Vol 4, Issue 2, Page 83-93. (Details and Link to paper) [Cited 5 times]

  • 2015 Luo, F; Guo, ZC; Zhang, XL; Yuan, CY; Cai, LC, " Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature", CHINESE JOURNAL OF CHEMICAL PHYSICS, Vol 28, Issue 3, Page 263-268. (Details and Link to paper)

  • 2015 Krupski, K; Moors, M; Jozwik, P; Kobiela, T; Krupski, A, " Structure Determination of Au on Pt(111) Surface: LEED, STM and DFT Study", MATERIALS, Vol 8, Issue 6, Page 2935-2952. (Details and Link to paper) [Cited 9 times]

  • 2015 Gao, YC; Wang, XT; Rozale, H, " First principles study on d(0) half- metallic properties of full-Heusler compounds RbCaX2 (X = C, N, and O)", CHINESE PHYSICS B, Vol 24, Issue 6, Article No. 67102. (Details and Link to paper) [Cited 2 times]

  • 2015 Chroneos, A; Sgourou, EN; Londos, CA; Schwingenschlogl, U, " Oxygen defect processes in silicon and silicon germanium", APPLIED PHYSICS REVIEWS, Vol 2, Issue 2, Article No. 21306. (Details and Link to paper) [Cited 12 times]

  • 2015 Chihi, T; Fatmi, M; Ghebouli, B; Ghebouli, MA; Bouhemadou, A, " Theoretical Prediction of Structural, Elastic and Electronic Properties of M5Si3 (M=Ti, Zr) Compounds", BRAZILIAN JOURNAL OF PHYSICS, Vol 45, Issue 3, Page 302-307. (Details and Link to paper)

  • 2015 Li, Y; Yuan, HK; Xia, JH; Zhang, GL; Zhong, MM; Kuang, AL; Wang, GZ; Zheng, XR; Chen, H, " First-principles study on structural, electronic, elastic and thermodynamic properties of the full-Heusler alloys Co(2)YZ (Y=Sc, Cr and Z=Al, Ga)", EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, Vol 70, Issue 3, Article No. 31001. (Details and Link to paper)

  • 2015 Das, BB; Potu, V; Ruppa, GR, " Synthesis, crystal structure and magnetic studies of ZnY2O4 oxide", INDIAN JOURNAL OF PURE & APPLIED PHYSICS, Vol 53, Issue 6, Page 399-403. (Details)

  • 2015 Ding, YC; Chen, M; Wu, WJ, " Theoretical calculations of stability, mechanical and thermodynamic properties of IVA group Willemite-II nitrides", JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, Vol 14, Issue 4, Article No. 1550024. (Details and Link to paper) [Cited 2 times]

  • 2015 Zou, YT; Wang, XB; Chen, T; Li, XF; Qi, XT; Welch, D; Zhu, PW; Liu, BB; Cui, T; Li, BS, " Hexagonal-structured epsilon-NbN: ultra-incompressibility, high shear rigidity, and a possible hard superconducting material", SCIENTIFIC REPORTS, Vol 5, Article No. 10811. (Details and Link to paper) [Cited 6 times]

  • 2015 Gambuzzi, E; Pedone, A; Menziani, MC; Angeli, F; Florian, P; Charpentier, T, " Calcium environment in silicate and aluminosilicate glasses probed by Ca-43 MQMAS NMR experiments and MD-GIPAW calculations", SOLID STATE NUCLEAR MAGNETIC RESONANCE Page 31-36. (Details and Link to paper) [Cited 8 times]

  • 2015 Shen, T; Hu, C; Yang, WL; Liu, HC; Wei, XL, " Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO3: A first-principle study", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 34, Page 114-120. (Details and Link to paper) [Cited 4 times]

  • 2015 Tang, CP; Cao, J; Xiong, SJ, " Stable porous crystalline silicon with nanotubular structure: A predicted allotrope with direct band gap", PHYSICA B-CONDENSED MATTER, Vol 466, Page 59-63. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhao, YX; Yang, SW; Zhu, J; Ji, GF; Peng, F, " The study of oxygen ion motion in Zn2GeO4 by Raman spectroscopy", SOLID STATE IONICS, Vol 274, Page 12-16. (Details and Link to paper) [Cited 3 times]

  • 2015 Hu, CQ; Qiao, L; Zhang, S; Wei, Q; Gu, ZQ; Wen, M; Zhang, K; Meng, QN; Zheng, WT, " Hardness and optical gap enhancement of germanium carbon films by nitrogen incorporation", THIN SOLID FILMS, Vol 584, Page 208-213. (Details and Link to paper) [Cited 3 times]

  • 2015 Huang, B; Duan, YH; Hu, WC; Sun, Y; Chen, S, " Structural, anisotropic elastic and thermal properties of MB (M = Ti, Zr and Hf) monoborides", CERAMICS INTERNATIONAL, Vol 41, Issue 5, Page 6831-6843. (Details and Link to paper) [Cited 15 times]

  • 2015 Liu, S; Zhan, YZ, " Insight into structural, mechanical and thermodynamic properties of zirconium boride from first-principles calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 103, Page 111-115. (Details and Link to paper)

  • 2015 Li, JP; Lu, HT; Li, YH; Meng, SH; Zhang, YM, " First-principles generalized gradient approximation (GGA) plus U studies of electronic structure and optical properties in cubic ZrO2", SOLID STATE COMMUNICATIONS, Vol 211, Page 38-42. (Details and Link to paper)

  • 2015 Qiu, L; Liu, QZ; Wang, Y; Wang, TF; Yang, H; Ju, XH; Luo, SN; Lin, JG, " DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions", STRUCTURAL CHEMISTRY, Vol 26, Issue 3, Page 845-858. (Details and Link to paper) [Cited 3 times]

  • 2015 Jiang, JZ; Zhu, LH; Zou, J; Lei, OY; Zheng, AM; Tang, HQ, " Micro/nano-structured graphitic carbon nitride-Ag nanoparticle hybrids as surface-enhanced Raman scattering substrates with much improved long-term stability", CARBON, Vol 87, Page 193-205. (Details and Link to paper) [Cited 20 times]

  • 2015 Wu, TQ; Cao, D; Wang, XY; Jiao, ZW; Jiang, ZT; Chen, MG; Luo, HL; Zhu, P, " Structure of CO2 monolayer on KCl(100)", APPLIED SURFACE SCIENCE, Vol 339, Page 1-8. (Details and Link to paper) [Cited 2 times]

  • 2015 Tian, ZL; Sun, LC; Wang, JM; Wang, JY, " Theoretical prediction and experimental determination of the low lattice thermal conductivity of Lu2SiO5", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 35, Issue 6, Page 1923-1932. (Details and Link to paper) [Cited 5 times]

  • 2015 Zhai, JH; Wan, AJ; Yu, DL; Ren, TH, " Structural, electronic, and optical properties of ordered Si1-xGexC alloys: A first principles study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 632, Page 629-633. (Details and Link to paper)

  • 2015 Liu, K; Dong, B; Zhou, XL; Wang, SM; Zhao, YS; Chang, J, " Structural, elastic, and thermodynamic properties of hexagonal molybdenum nitrides under high pressure from first principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 632, Page 830-836. (Details and Link to paper) [Cited 6 times]

  • 2015 Hu, WC; Liu, Y; Hu, XW; Li, DJ; Zeng, XQ; Yang, X; Xu, YX; Zeng, XS; Wang, KG; Huang, BL, " Predictions of mechanical and thermodynamic properties of Mg17Al12 and Mg2Sn from first-principles calculations", PHILOSOPHICAL MAGAZINE, Vol 95, Issue 15, Page 1626-1645. (Details and Link to paper) [Cited 4 times]

  • 2015 Wang, C; Wang, HY; Huang, TL; Xue, XN; Qiu, F; Jiang, QC, " Generalized-stacking- fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation", SCIENTIFIC REPORTS, Vol 5, Article No. 10213. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhang, XM; Yu, SS; Qiao, L; Zheng, WT; Liu, P, " Stabilization of Pt monolayer catalysts under harsh conditions of fuel cells", JOURNAL OF CHEMICAL PHYSICS, Vol 142, Issue 19, Article No. 194710. (Details and Link to paper) [Cited 2 times]

  • 2015 Yu, ZQ; Wang, X; Liu, YX; Wang, M; Yang, H; Xue, XX, " Construction of Lennard-Jones pair potential and pairwise many-body potential for crystal alpha-boron", ACTA PHYSICA SINICA, Vol 64, Issue 10, Article No. 103401. (Details and Link to paper)

  • 2015 Yang, L; Liu, BH; Luo, HZ; Meng, FB; Liu, HY; Liu, EK; Wang, WH; Wu, GH, " Investigation of the site preference in Mn2RuSn using KKR-CPA-LDA calculation", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 382, Page 247-251. (Details and Link to paper) [Cited 6 times]

  • 2015 Hou, QY; Zhao, CW; Guo, SQ; Mao, F; Zhang, Y, " Effect on Electron Structure and Magneto-Optic Property of Heavy W-Doped Anatase TiO2", PLOS ONE, Vol 10, Issue 5,. (Details and Link to paper)

  • 2015 Pylypko, S; Petit, E; Yot, PG; Salles, F; Cretin, M; Miele, P; Demirci, UB, " Key Study on the Potential of Hydrazine Bisborane for Solid- and Liquid-State Chemical Hydrogen Storage", INORGANIC CHEMISTRY, Vol 54, Issue 9, Page 4574-4583. (Details and Link to paper) [Cited 3 times]

  • 2015 Sun, GD; Li, H; Deng, JL; Zhang, WX; Zhao, HY; Lu, L, " Effects of Oxygen Vacancy on the Electronic Structure of Cubic LaAlO3", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 5, Page 1099-1103. (Details)

  • 2015 Gao, YC; Gao, X, " The half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In): A first-principle study", AIP ADVANCES, Vol 5, Issue 5, Article No. 57157. (Details and Link to paper)

  • 2015 Shen, T; Hu, C; Dai, HL; Yang, WL; Liu, HC; Wei, XL, " First principles study of structural, electronic and optical properties of BiFeO3 in ferroelectric and paraelectric phases", MATERIALS RESEARCH INNOVATIONS, Vol 19, Page 684-688. (Details and Link to paper) [Cited 3 times]

  • 2015 Liao, WQ; Zhang, Y; Hu, CL; Mao, JG; Ye, HY; Li, PF; Huang, SPD; Xiong, RG, " A lead-halide perovskite molecular ferroelectric semiconductor", NATURE COMMUNICATIONS, Vol 6, Article No. 7338. (Details and Link to paper) [Cited 58 times]

  • 2015 Liu, Y; Zeng, HY; Liu, BW; Wang, GE; Guo, GC, " Hg5AsS2I3 - A Narrow-Band-Gap 2D Layered Compound with Different Trapped I- Anions", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 14, Page 2402-2406. (Details and Link to paper)

  • 2015 Li, Y; Lian, F; Chen, N; Hao, ZJ; Chou, KC, " Structural predictions based on the compositions of cathodic materials by first-principles calculations", INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS, Vol 22, Issue 5, Page 524-529. (Details and Link to paper)

  • 2015 Zhao, H; Dong, SJ; Song, Y, " First-principles Studies on Electronic and Magnetic Properties of I (A) -III (A) and I (A) -IV (A) Compounds with Zinc-Blende and Wurtzite Structures", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 28, Issue 5, Page 1535-1541. (Details and Link to paper) [Cited 2 times]

  • 2015 Chen, BS; Li, YZ; Guan, XY; Wang, C; Wang, CX; Gao, ZY, " First-Principles Study of Half-Metallic and Magnetic Properties for the Heusler Alloys Fe2CrX (X = P, As, Sb, Bi)", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 28, Issue 5, Page 1559-1564. (Details and Link to paper)

  • 2015 Chen, BS; Li, YZ; Guan, XY; Wang, C; Wang, CX; Gao, ZY, " First-Principles Study of Magnetic Properties and Martensitic Transformation of Pd - Mn - Sn Magnetic Shape Memory Alloys", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 28, Issue 5, Page 1639-1643. (Details and Link to paper) [Cited 2 times]

  • 2015 Ghebouli, B; Fatmi, M; Ghebouli, MA; Choutri, H; Louail, L; Chihi, T; Bouhemadou, A; Bin-Omran, S, " Theoretical study of the structural, elastic, electronic and optical properties of XCaF3 (X = K and Rb)", SOLID STATE SCIENCES, Vol 43, Page 9-14. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, QB; Zhou, C; Wu, J; Lu, T; He, KH, " GGA plus U study of the electronic and optical properties of hexagonal BN phase ZnO under pressure", COMPUTATIONAL MATERIALS SCIENCE, Vol 102, Page 196-201. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, F; Man, YH; Li, CM; Wang, JP; Chen, ZQ, " Mechanical properties, minimum thermal conductivity, and anisotropy in bc-structure superhard materials", COMPUTATIONAL MATERIALS SCIENCE, Vol 102, Page 327-337. (Details and Link to paper) [Cited 3 times]

  • 2015 Liu, YZ; Jiang, YH; Zhou, R; Liu, XF; Feng, J, " Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations", CERAMICS INTERNATIONAL, Vol 41, Issue 4, Page 5239-5246. (Details and Link to paper)

  • 2015 Xiang, HM; Feng, ZH; Zhou, YC, " Theoretical investigations on mechanical anisotropy and intrinsic thermal conductivity of YbAlO3", JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, Vol 35, Issue 5, Page 1549-1557. (Details and Link to paper) [Cited 4 times]

  • 2015 Cen, WF; Chen, R; Yang, YY; Fan, MH; Yao, J; Wang, ZW, " The effect of (110) strain on the energy band structure and optical properties of the simple orthorhombic Ca2P0.25Si0.75 bulk", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 629, Page 284-289. (Details and Link to paper)

  • 2015 Jiang, H; Chen, CS, " Analysis and Calculation of Electronic Properties and Light Absorption of Defective Sulfur-Doped Silicon and Theoretical Photoelectric Conversion Efficiency", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 16, Page 3753-3761. (Details and Link to paper)

  • 2015 Cao, XL; Hu, CL; Kong, F; Mao, JG, " Cs(TaO2)(3)(SeO3)(2) and Cs(TiOF)(3)(SeO3)(2): Structural and Second Harmonic Generation Changes Induced by the Different d(0)-TM Coordination Octahedra", INORGANIC CHEMISTRY, Vol 54, Issue 8, Page 3875-3882. (Details and Link to paper) [Cited 7 times]

  • 2015 Banerjee, AS; Elliott, RS; James, RD, " A spectral scheme for Kohn-Sham density functional theory of clusters", JOURNAL OF COMPUTATIONAL PHYSICS, Vol 287, Page 226-253. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhang, ZY; Zhang, HZ; Zhao, H; Yu, ZS; He, L; Li, J, " Prediction of the electronic structures, thermodynamic and mechanical properties in manganese doped magnesium-based alloys and their saturated hydrides based on density functional theory", JOURNAL OF POWER SOURCES, Vol 280, Page 147-154. (Details and Link to paper)

  • 2015 Wang, JB; Yang, J; Wang, CX; Zhou, YF; Xing, XL; Yang, YL; Yang, QX, " First-principles calculation on LaAlO3 as the heterogeneous nucleus of TiC", COMPUTATIONAL MATERIALS SCIENCE, Vol 101, Page 108-114. (Details and Link to paper) [Cited 6 times]

  • 2015 Li, XT; Zhang, XY; Qin, JQ; Zhu, Y; Zhang, SH; Ning, JL; Ma, MZ; Liu, RP, " First-principles investigations of structural, electronic, optical and thermodynamic properties of CdxMg1-xS alloys", COMPUTATIONAL MATERIALS SCIENCE, Vol 101, Page 242-247. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, J; Zhao, K; Yu, Y; Zhang, LZ, " Facet-Level Mechanistic Insights into General Homogeneous Carbon Doping for Enhanced Solar-to-Hydrogen Conversion", ADVANCED FUNCTIONAL MATERIALS, Vol 25, Issue 14, Page 2189-2201. (Details and Link to paper) [Cited 23 times]

  • 2015 Hu, X; Schuster, J; Schulz, SE; Gessner, T, " Simulation of ALD chemistry of ((Bu3P)-Bu-n)(2)Cu(acac) and Cu(acac)(2) precursors on Ta(110) surface", MICROELECTRONIC ENGINEERING, Vol 137, Page 23-31. (Details and Link to paper) [Cited 6 times]

  • 2015 Tian, FB; Li, D; Duan, DF; Sha, XJ; Liu, YX; Yang, T; Liu, BB; Cui, T, " Predicted structures and superconductivity of hypothetical Mg-CH4 compounds under high pressures", MATERIALS RESEARCH EXPRESS, Vol 2, Issue 4, Article No. 46001. (Details and Link to paper)

  • 2015 Gao, YC; Wang, XT, " First-principle investigation of the d (0) half-metallic properties in full-Heusler compounds CsAX(2) (A = Mg, Ca, Sr, and Ba; X = N, and O)", JOURNAL OF THE KOREAN PHYSICAL SOCIETY, Vol 66, Issue 8, Page L1160-L1166. (Details and Link to paper) [Cited 3 times]

  • 2015 He, P; Jiang, XM; Wu, J; Pan, WG; Ren, JX, " CHARACTERIZATION OF FLY ASH FROM COAL-FIRED POWER PLANT AND THEIR PROPERTIES OF MERCURY RETENTION", SURFACE REVIEW AND LETTERS, Vol 22, Issue 2, Article No. 1550018. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, YL; Zhao, HB; Guo, L; Zheng, CG, " Decomposition mechanisms of Cu-based oxygen carriers for chemical looping with oxygen uncoupling based on density functional theory calculations", COMBUSTION AND FLAME, Vol 162, Issue 4, Page 1265-1274. (Details and Link to paper) [Cited 8 times]

  • 2015 Yang, MZ; Shi, F; Chang, BK; Cheng, HC; Wang, MS, " A DFT study of atomic geometry and electronic structures for oxidized Al0.25Ga0.75N (001) (2 x 2) reconstruction surfaces", APPLIED SURFACE SCIENCE, Vol 333, Page 201-206. (Details and Link to paper)

  • 2015 Wu, Q; Zhu, WH; Xiao, HM, " Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression", STRUCTURAL CHEMISTRY, Vol 26, Issue 2, Page 477-484. (Details and Link to paper) [Cited 4 times]

  • 2015 Yang, L; Liu, BH; Meng, FB; Liu, HY; Luo, HZ; Liu, E; Wang, WH; Wu, GH, " Magnetic properties of Heusler alloy Mn2RuGe and Mn2RuGa ribbons", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 379, Page 1-5. (Details and Link to paper) [Cited 3 times]

  • 2015 Kotmool, K; Bovornratanaraks, T; Chakraborty, S; Ahuja, R, " The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 11, Article No. 114309. (Details and Link to paper) [Cited 2 times]

  • 2015 Mao, PL; Yu, B; Liu, Z; Wang, F; Ju, Y, " First-principles investigation on mechanical, electronic, and thermodynamic properties of Mg2Sr under high pressure", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 11, Article No. 115903. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhuang, CQ; Liu, L, " Atomic-scale friction modulated by potential corrugation in multi-layered graphene materials", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 11, Article No. 114302. (Details and Link to paper)

  • 2015 Cheng, CQ; Li, G; Zhang, WD; Li, PW; Hu, J; Sang, SB; Deng, X, " Electronic structures and optical properties of boron and phosphorus doped beta-Si3N4", ACTA PHYSICA SINICA, Vol 64, Issue 6, Article No. 67102. (Details and Link to paper) [Cited 2 times]

  • 2015 Eguchi, H; Umemura, M; Kurotani, R; Fukumura, H; Sato, I; Kim, JH; Hoshino, Y; Lee, J; Amemiya, N; Sato, M; Hirata, K; Singh, DJ; Masuda, T; Yamamoto, M; Urano, T; Yoshida, K; Tanigaki, K; Yamamoto, M; Sato, M; Inoue, S; Aoki, I; Ishikawa, Y, " A magnetic anti-cancer compound for magnet-guided delivery and magnetic resonance imaging", SCIENTIFIC REPORTS, Vol 5, Article No. 9194. (Details and Link to paper) [Cited 7 times]

  • 2015 Wang, XT; Dai, XF; Wang, LY; Liu, XF; Wang, WH; Wu, GH; Tang, CC; Liu, GD, " Electronic structures and magnetism of Rh(3)Z (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb) with DO3 structures", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 378, Page 16-23. (Details and Link to paper) [Cited 12 times]

  • 2015 Dong, SJ; Ding, HC; Zhou, BZ; Duan, CG; Wu, P; Zhao, H, " First-principles and Monte Carlo studies on the magnetic stability of half-metallic zinc-blende CaC and similar compounds", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 378, Page 469-477. (Details and Link to paper) [Cited 4 times]

  • 2015 Feng, LP; Su, J; Li, DP; Liu, ZT, " Tuning the electronic properties of Ti-MoS2 contacts through introducing vacancies in monolayer MoS2", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 10, Page 6700-6704. (Details and Link to paper) [Cited 14 times]

  • 2015 Ye, X; Hoffmann, R; Ashcroft, NW, " Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 10, Page 5614-5625. (Details and Link to paper) [Cited 12 times]

  • 2015 Xu, L; Huang, WQ; Wang, LL; Tian, ZA; Hu, WY; Ma, YM; Wang, X; Pan, AL; Huang, GF, " Insights into Enhanced Visible-Light Photocatalytic Hydrogen Evolution of g-C3N4 and Highly Reduced Graphene Oxide Composite: The Role of Oxygen", CHEMISTRY OF MATERIALS, Vol 27, Issue 5, Page 1612-1621. (Details and Link to paper) [Cited 59 times]

  • 2015 Wu, YC; Yu, XG; He, H; Chen, P; Yang, DR, " Suppression of boron-oxygen defects in Czochralski silicon by carbon co-doping", APPLIED PHYSICS LETTERS, Vol 106, Issue 10, Article No. 102105. (Details and Link to paper) [Cited 3 times]

  • 2015 Lei, SL; Yu, J; Bao, SK; Zeng, GS; Liu, HL; Wu, DD; Tang, XH; Zou, JP; Au, CT, " High-performance heterostructured CdS/Ba1-xSrxTiO3 system with unique synergism for photocatalytic H-2 evolution", APPLIED CATALYSIS A-GENERAL, Vol 493, Page 58-67. (Details and Link to paper) [Cited 4 times]

  • 2015 Feng, WR; Wang, XY; Chen, F; Liu, W; Zhou, H; Wang, S; Li, HR, " Influence of substrate temperature on structural, morphological and electrical properties of PbSe film deposited by radio frequency sputtering", THIN SOLID FILMS, Vol 578, Page 25-30. (Details and Link to paper) [Cited 3 times]

  • 2015 Bennett, E; Wilson, T; Murphy, PJ; Refson, K; Hannon, AC; Imberti, S; Callear, SK; Chass, GA; Parker, SF, " How the Surface Structure Determines the Properties of CuH", INORGANIC CHEMISTRY, Vol 54, Issue 5, Page 2213-2220. (Details and Link to paper) [Cited 4 times]

  • 2015 Feng, JH; Hu, CL; Xu, X; Kong, F; Mao, JG, " Na2RE2TeO4(BO3)(2) (RE = Y, Dy-Lu): Luminescent and Structural Studies on a Series of Mixed Metal Borotellurates", INORGANIC CHEMISTRY, Vol 54, Issue 5, Page 2447-2454. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, SL; Yan, Z; Li, YF; Chen, ZF; Zeng, HB, " Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 10, Page 3112-3115. (Details and Link to paper) [Cited 194 times]

  • 2015 Han, LP; Dai, QQ, " Electronic and magnetic properties of AGNRs with different edge configurations of 558 grain boundary", CHEMICAL PHYSICS LETTERS, Vol 623, Page 60-67. (Details and Link to paper)

  • 2015 Gao, RP; Li, YF, " Theoretical study on the electronic structure, mechanical property, and thermal expansion of yttrium oxysulfide", INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING, Vol 4, Issue 1, Article No. 1550004. (Details and Link to paper)

  • 2015 Xi, K; Chen, BA; Li, HL; Xie, RS; Gao, CL; Zhang, C; Kumar, RV; Robertson, J, " Soluble polysulphide sorption using carbon nanotube forest for enhancing cycle performance in a lithium-sulphur battery", NANO ENERGY, Vol 12, Page 538-546. (Details and Link to paper) [Cited 20 times]

  • 2015 Yuryev, AA; Gelchinski, BR, " Simulation of properties of liquid alkali metals at high temperatures and pressures by ab initio molecular dynamics method", DOKLADY PHYSICS, Vol 60, Issue 3, Page 105-108. (Details and Link to paper)

  • 2015 Gao, YC; Zhang, Y; Wang, XT, " Phase stability, band gap, and electronic and magnetic properties of quaternary heusler alloys FeMnScZ (Z = Al, Ga, In)", JOURNAL OF THE KOREAN PHYSICAL SOCIETY, Vol 66, Issue 6, Page 959-965. (Details and Link to paper) [Cited 4 times]

  • 2015 Yuan, L; Nerngchamnong, N; Cao, L; Hamoudi, H; del Barco, E; Roemer, M; Sriramula, RK; Thompson, D; Nijhuis, CA, " Controlling the direction of rectification in a molecular diode", NATURE COMMUNICATIONS, Vol 6, Article No. 6324. (Details and Link to paper) [Cited 32 times]

  • 2015 Shen, T; Hu, C; Dai, HL; Yang, WL; Liu, HC; Wei, XL, " First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases", MATERIALS SCIENCE-POLAND, Vol 33, Issue 1, Page 169-174. (Details and Link to paper)

  • 2015 Ghebouli, B; Ghebouli, MA; Fatmi, M; Louail, L; Chihi, T; Bouhemadou, A, " First-principles calculations of structural, electronic, elastic and thermal oproperties of phase M2SiC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W)", TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, Vol 25, Issue 3, Page 915-925. (Details and Link to paper) [Cited 3 times]

  • 2015 Wu, YY; Zhao, FQ; Xu, SY; Ju, XH, " A density functional theory study of adsorption and dissociation of isopropyl nitrate on an Al(111) surface", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 3, Page 362-367. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhu, J; Qian, W; Zhu, ZQ; Chen, H, " Structural, Luminescence, and Electronic Properties of Potassium Holmium Cyclotetraphosphate KHoP4O12: Experiment and Theory", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 3-4, Page 636-641. (Details and Link to paper)

  • 2015 Zhou, YC; Xiang, HM; Feng, ZH; Li, ZP, " General Trends in Electronic Structure, Stability, Chemical Bonding and Mechanical Properties of Ultrahigh Temperature Ceramics TMB2 (TM = transition metal)", JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, Vol 31, Issue 3, Page 285-294. (Details and Link to paper) [Cited 12 times]

  • 2015 Song, NH; Wang, YS; Zheng, YF; Zhang, J; Xu, B; Sun, Q; Jia, Y, " New template for Li and Ca decoration and hydrogen adsorption on graphene-like SiC: A first-principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 99, Page 150-155. (Details and Link to paper) [Cited 2 times]

  • 2015 Yang, MZ; Chang, BK; Shi, F; Cheng, HC; Wang, MS, " Atomic geometry and electronic structures of Be-doped and Be-, O-codoped Ga0.75Al0.25N", COMPUTATIONAL MATERIALS SCIENCE, Vol 99, Page 306-315. (Details and Link to paper) [Cited 2 times]

  • 2015 Hu, WC; Liu, Y; Li, DJ; Jin, HL; Xu, YX; Xu, CS; Zeng, XQ, " Structural, anisotropic elastic and electronic properties of Sr-Zn binary system intermetallic compounds: A first-principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 99, Page 381-389. (Details and Link to paper) [Cited 2 times]

  • 2015 Hu, YH; Cai, B; Hu, ZY; Liu, YL; Zhang, SL; Zeng, HB, " The impact of Mg content on the structural, electrical and optical properties of MgZnO alloys: A first principles study", CURRENT APPLIED PHYSICS, Vol 15, Issue 3, Page 423-428. (Details and Link to paper) [Cited 4 times]

  • 2015 Wang, F; Cao, K; Wu, Y; Patzke, GR; Zhou, Y, " Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis", JOURNAL OF MOLECULAR MODELING, Vol 21, Issue 3, Article No. 48. (Details and Link to paper)

  • 2015 Xian, YJ; Wang, YJ; Wen, SM; Nie, Q; Deng, JS, " Floatability and oxidation of pyrite with different spatial symmetry", MINERALS ENGINEERING, Vol 72, Page 94-100. (Details and Link to paper)

  • 2015 Wu, TQ; Cao, D; Wang, XY; Jiao, ZW; Chen, MG; Luo, HL; Zhu, P, " First principle calculations of hexyl thiolate monolayer on Au(111)", APPLIED SURFACE SCIENCE, Vol 330, Page 158-163. (Details and Link to paper) [Cited 2 times]

  • 2015 Yang, P; Zhao, YF; Yang, HY, " Investigation on optoelectronic performances of Al, N codoped ZnO: First-principles method", CERAMICS INTERNATIONAL, Vol 41, Issue 2, Page 2446-2452. (Details and Link to paper) [Cited 9 times]

  • 2015 Chen, YF; Mi, WB; Yang, JF; Song, QG; Yan, HY; Wei, T; Guo, YR, " Electronic structures and magnetic properties in Ti-doped ZnS", SOLID STATE COMMUNICATIONS, Vol 205, Page 9-13. (Details and Link to paper) [Cited 6 times]

  • 2015 Feng, L; Liu, EK; Zhang, WX; Wang, WH; Wu, GH, " First-principle investigation of electronic structure, magnetism and phase stability of Heusler-type Pt2-xMn1+xGa alloys", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 377, Page 40-43. (Details and Link to paper) [Cited 3 times]

  • 2015 Xie, HQ; Tang, LJ; Tang, JL; Peng, P, " Magnetic properties of NI-doped ZnS: First-principles study", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 377, Page 239-242. (Details and Link to paper) [Cited 4 times]

  • 2015 Chen, Z; Zhang, P; Chen, D; Wu, Y; Wang, ML; Ma, NH; Wang, HW, " First-principles investigation of thermodynamic, elastic and electronic properties of Al3V and Al3Nb intermetallics under pressures", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 8, Article No. 85904. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhu, HF; Li, J; Chen, K; Yi, XY; Cheng, S; Gan, FX, " Nature of charge transport and p-electron ferromagnetism in nitrogen-doped ZrO2: An ab initio perspective", SCIENTIFIC REPORTS, Vol 5, Article No. 8586. (Details and Link to paper) [Cited 4 times]

  • 2015 Guechi, A; Merabet, A; Chegaar, M; Bouhemadou, A; Guechi, N, " Pressure effect on the structural, elastic, electronic and optical properties of the Zintl phase KAsSn, first principles study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 623, Page 219-228. (Details and Link to paper) [Cited 6 times]

  • 2015 Gao, ZL; Wu, Q; Liu, XT; Sun, YX; Tao, XT, " Biaxial crystal alpha-BaTeMo2O9: theory study of large birefringence and wide-band polarized prisms design", OPTICS EXPRESS, Vol 23, Issue 4, Page 3851-3860. (Details and Link to paper) [Cited 5 times]

  • 2015 Wang, K; Zhang, JG; Li, T; Liu, Y; Zhang, TL; Zhou, ZN, " Electronic structures and dehydrogenation properties of bimetallic amidoboranes", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 40, Issue 6, Page 2500-2508. (Details and Link to paper) [Cited 3 times]

  • 2015 Ji, WW; Lee, MH; Hao, LY; Xu, X; Agathopoulos, S; Zheng, DW; Fang, CH, " Role of Oxygen Vacancy on the Photoluminescence of BaMgSiO4:Eu Phosphors: Experimental and Theoretical Analysis", INORGANIC CHEMISTRY, Vol 54, Issue 4, Page 1556-1562. (Details and Link to paper) [Cited 15 times]

  • 2015 Huang, HJ; Xu, J, " First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D8(8)-Ti5Si3", ACTA PHYSICO-CHIMICA SINICA, Vol 31, Issue 2, Page 253-260. (Details and Link to paper)

  • 2015 Liu, N; Wang, XY; Wan, Y, " First principle calculations of nitric oxide on metallic Pt (111) and Pt (100), and bimetallic Au/Pt (111) and Au/Pt (100) surfaces", APPLIED SURFACE SCIENCE, Vol 328, Page 591-595. (Details and Link to paper)

  • 2015 Fu, HZ; Yao, LP; Fu, J; Hou, ZF, " Theoretical investigations on the elastic wave propagation and phonon focusing in AlLi crystal", MATERIALS CHEMISTRY AND PHYSICS, Vol 152, Page 34-40. (Details and Link to paper)

  • 2015 Cao, JJ; Gou, XF; Yuan, XL, " The elastic, electronic and thermodynamic properties of PdTe under high pressure from first-principles calculations", PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS, Vol 509, Page 34-41. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhang, J; Sun, LQ; Zhou, YC; Peng, P, " Dehydrogenation thermodynamics of magnesium hydride doped with transition metals: Experimental and theoretical studies", COMPUTATIONAL MATERIALS SCIENCE, Vol 98, Page 211-219. (Details and Link to paper) [Cited 5 times]

  • 2015 Peng, MJ; Duan, YH; Sun, Y, " Anisotropic elastic properties and electronic structure of Sr-Pb compounds", COMPUTATIONAL MATERIALS SCIENCE, Vol 98, Page 311-319. (Details and Link to paper) [Cited 7 times]

  • 2015 Rivero, P; Garcia-Suarez, VM; Pereniguez, D; Utt, K; Yang, YR; Bellaiche, L; Park, K; Ferrer, J; Barraza-Lopez, S, " Systematic pseudopotentials from reference eigenvalue sets for DFT calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 98, Page 372-389. (Details and Link to paper) [Cited 12 times]

  • 2015 Sun, M; Yin, YH; Pang, ZK, " Predicted new structures of polymeric nitrogen under 100-600 GPa", COMPUTATIONAL MATERIALS SCIENCE, Vol 98, Page 399-404. (Details and Link to paper)

  • 2015 Wang, W; Liang, ZZ; Han, XL; Chen, JF; Xue, CY; Zhao, H, " Mechanical and thermodynamic properties of ZrO2 under high-pressure phase transition: A first-principles study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 622, Page 504-512. (Details and Link to paper) [Cited 3 times]

  • 2015 Su, J; Liu, ZT; Feng, LP; Li, N, " Effect of temperature on thermal properties of monolayer MoS2 sheet", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 622, Page 777-782. (Details and Link to paper) [Cited 15 times]

  • 2015 Zhan, YZ; Pang, MJ, " Bonding characteristics and site occupancies of alloying elements in Zr3Al2 compound from first principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 622, Page 960-965. (Details and Link to paper) [Cited 3 times]

  • 2015 Nandy, S; Thapa, R; Kumar, M; Som, T; Bundaleski, N; Teodoro, OMND; Martins, R; Fortunato, E, " Efficient Field Emission from Vertically Aligned Cu2O1-delta(111) Nanostructure Influenced by Oxygen Vacancy", ADVANCED FUNCTIONAL MATERIALS, Vol 25, Issue 6, Page 947-956. (Details and Link to paper) [Cited 6 times]

  • 2015 Ming, Z; Wang, KH, " Structural, electronic and mechanical properties of CrN: A first principles study", MODERN PHYSICS LETTERS B, Vol 29, Issue 4, Article No. 1550009. (Details and Link to paper)

  • 2015 Qi, L; Jin, YC; Zhao, YH; Yang, XM; Zhao, H; Han, PD, " The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 621, Page 383-388. (Details and Link to paper) [Cited 7 times]

  • 2015 Liu, BW; Zeng, HY; Zhang, MJ; Fan, YH; Guo, GC; Huang, JS; Dong, ZC, " Syntheses, Structures, and Nonlinear-Optical Properties of Metal Sulfides Ba2Ga8MS16 (M = Si, Ge)", INORGANIC CHEMISTRY, Vol 54, Issue 3, Page 976-981. (Details and Link to paper) [Cited 21 times]

  • 2015 Yang, ZH; Huang, XC; Liu, Q; Hou, DW; Zhang, BB; Huang, SS; Pan, SL; Yang, Y; Zhang, M, " Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10", CHEMICAL PHYSICS, Vol 447, Page 60-63. (Details and Link to paper)

  • 2015 Zhang, MG; Liang, ZB; Yan, SJ; Gong, CW; Sun, G, " First-Principles Investigation on Energies and Electronic Structures of Nb Alloying Mg2Ni and Its Hydrides", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 2, Page 386-390. (Details)

  • 2015 Yao, CS; Chen, Z; Du, XJ, " Ab Initio Calculations of Elastic Properties and Electronic Structure of Ll(2)-Co-3(Al,W) under Pressure", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 2, Page 457-462. (Details)

  • 2015 Paluch, P; Pawlak, T; Oszajca, M; Lasocha, W; Potrzebowski, MJ, " Fine refinement of solid state structure of racemic form of phospho-tyrosine employing NMR Crystallography approach", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 65, Page 2-11. (Details and Link to paper) [Cited 3 times]

  • 2015 Seymour, VR; Eschenroeder, ECV; Wright, PA; Ashbrook, SE, " An NMR crystallographic approach to monitoring cation substitution in the aluminophosphate STA-2", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 65, Page 64-74. (Details and Link to paper) [Cited 6 times]

  • 2015 Burgess, KMN; Bryce, DL, " On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 65, Page 75-83. (Details and Link to paper) [Cited 13 times]

  • 2015 Wiegand, T; Siedow, M; Eckert, H; Kehr, G; Erker, G, " Structural Characterization of Frustrated Lewis Pairs and Their Reaction Products Using Modern Solid-State NMR Spectroscopy Techniques", ISRAEL JOURNAL OF CHEMISTRY, Vol 55, Issue 2, Page 150-178. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhao, CH; Chen, JH; Li, YQ; He, Q; Wu, BZ, " Electronic structure and flotation behavior of complex mineral jamesonite", TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, Vol 25, Issue 2, Page 590-596. (Details and Link to paper) [Cited 5 times]

  • 2015 Liu, B; Sun, HJ; Peng, TJ; Ji, GF, " Using First-Principles Calculations to Investigate the Effect of Oxidation on Graphene Spectroscopic Properties", JOM, Vol 67, Issue 2, Page 375-381. (Details and Link to paper)

  • 2015 Xu, YH; Liu, HY; Hao, XF; Chen, RN; Gao, FM, " First Principles Study on Mechanical Properties of Superhard alpha-Ga Boron", CHINESE PHYSICS LETTERS, Vol 32, Issue 2, Article No. 26101. (Details and Link to paper)

  • 2015 Li, L; Wang, CH; Zhang, XL; Liu, X, " A Fivefold Interpenetrating dmd Topological Copper(I) Cyanide Complex Formed by C-C Bond Cleavage of Acetonitrile", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 5, Page 859-863. (Details and Link to paper) [Cited 5 times]

  • 2015 Yuan, JN; Lv, ZL; Lu, Q; Cheng, Y; Chen, XR; Cai, LC, " First-principles study of the phonon vibrational spectra and thermal properties of hexagonal MoS2", SOLID STATE SCIENCES, Vol 40, Page 1-6. (Details and Link to paper) [Cited 6 times]

  • 2015 Yang, CY; Dai, FP; Zhang, R; Li, LH; Zhou, Q, " Elastic, phonon and thermodynamic properties of ZnAl2O4 and ZnAl2S4 compounds from first-principles calculations", SOLID STATE SCIENCES, Vol 40, Page 7-12. (Details and Link to paper)

  • 2015 Wu, YY; Zhao, FQ; Xu, SY; Ju, XH, " Access to Novel Graphene-Like Sheet of Hydroboron: First-Principles Investigation", CHEMISTRY-AN ASIAN JOURNAL, Vol 10, Issue 2, Page 362-369. (Details and Link to paper)

  • 2015 Gao, BZ; He, KH; Chen, QL; Wang, XC; Wang, QB; Wan, M; Ji, GF, " First-principles study of spin transition and seismic properties of ferric iron-bearing post-perovskite with oxygen vacancy", PHYSICS AND CHEMISTRY OF MINERALS, Vol 42, Issue 2, Page 163-169. (Details and Link to paper)

  • 2015 Nunes, SE; Wang, CH; So, K; Evans, JSO; Evans, IR, " Bismuth zinc vanadate, BiZn2VO6: New crystal structure type and electronic structure", JOURNAL OF SOLID STATE CHEMISTRY, Vol 222, Page 12-17. (Details and Link to paper) [Cited 7 times]

  • 2015 Li, H; Sun, GD; Deng, JL; Zhang, WX; Xu, L; Jiang, WZ; Feng, YK; Li, KF, " Phonon and electronic properties of Ti2SiC from first-principles calculations", SOLID STATE COMMUNICATIONS, Vol 204, Page 37-40. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhu, CC; Zhu, J; Wu, H; Lin, H, " Synthesis of Ti3AlC2 by SHS and thermodynamic calculation based on first principles", RARE METALS, Vol 34, Issue 2, Page 107-110. (Details and Link to paper)

  • 2015 Chen, JH; Ke, BL; Lan, LH; Li, YQ, " DFT and experimental studies of oxygen adsorption on galena surface bearing Ag, Mn, Bi and Cu impurities", MINERALS ENGINEERING, Vol 71, Page 170-179. (Details and Link to paper)

  • 2015 Russell, FP; Wilkinson, KA; Kelly, PHJ; Skylaris, CK, " Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code", COMPUTER PHYSICS COMMUNICATIONS, Vol 187, Page 8-19. (Details and Link to paper)

  • 2015 Liu, Y; Hu, WC; Li, DJ; Li, K; Jin, HL; Xu, YX; Xu, CS; Zeng, XQ, " Mechanical, electronic and thermodynamic properties of C14-type AMg(2) (A = Ca, Sr and Ba) compounds from first principles calculations", COMPUTATIONAL MATERIALS SCIENCE, Vol 97, Page 75-85. (Details and Link to paper) [Cited 13 times]

  • 2015 Liu, DL; Deng, JG; Jin, YZ, " Interactions of water molecule with HfB2 and TaB2 (0001) surfaces: A first-principles investigation", COMPUTATIONAL MATERIALS SCIENCE, Vol 97, Page 116-120. (Details and Link to paper)

  • 2015 Li, ZN; Wang, WP; Zhao, SC, " Mn-Mn interaction induced metallic or insulating character of doped silicon: An ab initio study", COMPUTATIONAL MATERIALS SCIENCE, Vol 97, Page 186-192. (Details and Link to paper)

  • 2015 Zhao, W; Guo, Y; Faiz, Y; Yuan, WT; Sun, C; Wang, SM; Deng, YH; Zhuang, Y; Li, Y; Wang, XM; He, H; Yang, SG, " Facile in-suit synthesis of Ag/AgVO3 one-dimensional hybrid nanoribbons with enhanced performance of plasmonic visible-light photocatalysis", APPLIED CATALYSIS B-ENVIRONMENTAL, Vol 163, Page 288-297. (Details and Link to paper) [Cited 42 times]

  • 2015 Liu, GN; Zhu, WJ; Chu, YN; Li, CC, " Three d(10) metal coordination compounds based on pyrazole-3-carboxylic acid showing mixed-ligand characteristic: Syntheses, crystal structures, and photoluminescent properties", INORGANICA CHIMICA ACTA, Vol 425, Page 28-35. (Details and Link to paper) [Cited 8 times]

  • 2015 Zhang, XM; Xu, GZ; Liu, EK; Liu, ZY; Wang, WH; Wu, GH, " On the influence of tetrahedral covalent-hybridization on electronic band structure of topological insulators from first principles", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 4, Article No. 45706. (Details and Link to paper)

  • 2015 Al Saghir, K; Chenu, S; Veron, E; Fayon, F; Suchomel, M; Genevois, C; Porcher, F; Matzen, G; Massiot, D; Allix, M, " Transparency through Structural Disorder: A New Concept for Innovative Transparent Ceramics", CHEMISTRY OF MATERIALS, Vol 27, Issue 2, Page 508-514. (Details and Link to paper) [Cited 7 times]

  • 2015 Thapa, R; Ghosh, S; Sinthika, S; Kumar, EM; Park, N, " Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 620, Page 156-163. (Details and Link to paper)

  • 2015 Cave-Ayland, C; Skylaris, CK; Essex, JW, " Direct Validation of the Single Step Classical to Quantum Free Energy Perturbation", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 119, Issue 3, Page 1017-1025. (Details and Link to paper) [Cited 16 times]

  • 2015 Guo, YZ; Robertson, J; Clark, SJ, " The effects of screening length in the non-local screened-exchange functional", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 2, Article No. 25501. (Details and Link to paper) [Cited 4 times]

  • 2015 Jie, WJ; Chen, X; Li, D; Xie, L; Hui, YY; Lau, SP; Cui, XD; Hao, JH, " Layer-Dependent Nonlinear Optical Properties and Stability of Non-Centrosymmetric Modification in Few-Layer GaSe Sheets", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 4, Page 1185-1189. (Details and Link to paper) [Cited 27 times]

  • 2015 Tang, XL; Wan, SM; Zhang, B; Lv, XS; Sun, YL; You, J, " First-principles investigation of the influence of M (Mg, Ca and Ba) cations on Ba2M(B3O6)(2) crystal Raman spectra", MATERIALS CHEMISTRY AND PHYSICS, Vol 149, Page 270-274. (Details and Link to paper)

  • 2015 Zhang, SH; Zhang, XY; Zhu, Y; Ma, MZ; Qin, JQ; Liu, RP, " Elastic and thermodynamic properties of Rh and Rh3Zr under pressure from first-principles calculation", MATERIALS CHEMISTRY AND PHYSICS, Vol 149, Page 553-558. (Details and Link to paper) [Cited 5 times]

  • 2015 Li, CX; Duan, YH; Hu, WC, " Electronic structure, elastic anisotropy, thermal conductivity and optical properties of calcium apatite Ca-5(PO4)(3)X (X = F, Cl or Br)", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 619, Page 66-77. (Details and Link to paper) [Cited 19 times]

  • 2015 Xie, ZY; Lu, HL; Zhang, Y; Sun, QQ; Zhou, P; Ding, SJ; Zhang, DW, " The electronic structures and optical properties of Zn2GeO4 with native defects", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 619, Page 368-371. (Details and Link to paper) [Cited 5 times]

  • 2015 Saoud, FS; Plenet, JC; Henini, M, " Band gap and partial density of states for ZnO: Under high pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 619, Page 812-819. (Details and Link to paper) [Cited 6 times]

  • 2015 Huang, HW; Han, X; Li, XW; Wang, SC; Chu, PK; Zhang, YH, " Fabrication of Multiple Heterojunctions with Tunable Visible-Light-Active Photocatalytic Reactivity in BiOBr-BiOl Full-Range Composites Based on Microstructure Modulation and Band Structures", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 1, Page 482-492. (Details and Link to paper) [Cited 122 times]

  • 2015 Shen, YF; Chen, PL; Xiao, D; Chen, CC; Zhu, MS; Li, TS; Ma, WG; Liu, MH, " Spherical and Sheet like Ag/AgCl Nanostructures: Interesting Photocatalysts with Unusual Facet-Dependent yet SubstrateSensitive Reactivity", LANGMUIR, Vol 31, Issue 1, Page 602-610. (Details and Link to paper) [Cited 14 times]

  • 2015 Zhang, C; Jia, YZ; Jing, Y; Yao, Y, " New insights into assessing the favorable co-doping dopants with various co-doped cases for the band gap engineering of SrTiO3", INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol 40, Issue 2, Page 1343-1351. (Details and Link to paper) [Cited 3 times]

  • 2015 Czernek, J, " On the solid-state NMR spectra of naproxen", CHEMICAL PHYSICS LETTERS, Vol 619, Page 230-235. (Details and Link to paper) [Cited 4 times]

  • 2015 Ning, JL; Zhang, XY; Qin, JQ; Liu, Y; Ma, MZ; Liu, RP, " Phase competition mediated by composition and pressure in Zr2Cu1-xNix system", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 618, Page 73-77. (Details and Link to paper) [Cited 3 times]

  • 2015 Liu, B; Fu, Y; Xu, B, " Study on Metal Magnetic Memory Testing Mechanism", RESEARCH IN NONDESTRUCTIVE EVALUATION, Vol 26, Issue 1, Page 1-12. (Details and Link to paper) [Cited 3 times]

  • 2015 Xia, N; Yuan, LF; Yang, JL, " Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1-x alloys", GUOSEN YAN: A FESTSCHRIFT FROM THEORETICAL CHEMISTRY ACCOUNTS, Vol 8, Page 7-11. (Details and Link to paper)

  • 2015 Wang, Y; Wang, W; Wu, G; Liu, E; Liu, G, " Several magnetic semiconductors based on the quaternary Heusler compounds", 2015 IEEE MAGNETICS CONFERENCE (INTERMAG). (Details)

  • 2015 Lucier, BEG; Huang, YN, " A Review of Zr-91 Solid-State Nuclear Magnetic Resonance Spectroscopy", ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 84, Vol 84, Page 233-289. (Details) [Cited 2 times]

  • 2015 Rondinelli, JM; Kioupakis, E, " Predicting and Designing Optical Properties of Inorganic Materials", ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 45, Vol 45, Page 491-518. (Details and Link to paper) [Cited 11 times]

  • 2015 Zhang, LY; Fang, L; Xu, N; Sun, HH, " First-principle simulations of quantum transport for a nanoscale InAs device", Manufacturing and Engineering Technology Page 241-244. (Details)

  • 2015 Liu, KY; Zhao, H, " Vibrational Properties of alpha-SiO2 Under Pressure from First-principles Study", ENGINEERING (AMME 2015) Page 79-83. (Details)

  • 2015 Zhang, CN; Wang, XX, " Structural Stability, Site Preference and Lattice Vibration of GdCo(12-x)TixB(6)", DEVELOPMENT (APEESD 2015) Page 377-381. (Details)

  • 2015 Wang, LX; Yao, S; Wen, B, " First-principles calculation of stacking fault energies and mechanical properties for high entropy solid solution AlxCoCrCuFeNi with different mole fraction of Al", BULGARIAN CHEMICAL COMMUNICATIONS, Vol 47, Page 93-98. (Details)

  • 2015 Zhou, YC; Liu, B; Xiang, HM; Feng, ZH; Li, ZP, " YB6: A 'Ductile' and Soft Ceramic with Strong Heterogeneous Chemical Bonding for Ultrahigh-Temperature Applications", MATERIALS RESEARCH LETTERS, Vol 3, Issue 4, Page 210-215. (Details and Link to paper) [Cited 5 times]

  • 2015 Fripiat, JG; Champagne, B; Harris, FE, " The Fourier Space Restricted Hartree-Fock Method for the Electronic Structure Calculation of One-Dimensionally Periodic Systems", HARRIS - PT A, Vol 71, Page 153-194. (Details and Link to paper)

  • 2015 Payne, M, " Computational Techniques", LARGE-SCALE QUANTUM-MECHANICAL ENZYMOLOGY Page 19-77. (Details and Link to paper)

  • 2015 Wei, XJ; Liu, YP; Han, SP, " Atomistic modeling determination of placeholder binding energy of Ti, C, and N atoms on alpha-Fe (100) surfaces", 4TH GLOBAL CONFERENCE ON MATERIALS SCIENCE AND ENGINEERING (CMSE 2015), Vol 103, Article No. 12033. (Details and Link to paper)

  • 2015 Kanhere, P; Chakraborty, S; Rupp, CJ; Ahuja, R; Chen, Z, " Substitution induced band structure shape tuning in hybrid perovskites (CH3NH3Pb1-xSnxI3) for efficient solar cell applications", RSC ADVANCES, Vol 5, Issue 130, Page 107497-107502. (Details and Link to paper) [Cited 4 times]

  • 2015 Wang, YC; Tian, FB; Lv, YZ; Li, D; Duan, DF; Sha, XJ; Liu, YX; Zhao, ZL; Yang, T; Liu, BB; Cui, T, " Crystal structures and properties of nitrogen oxides under high pressure", RSC ADVANCES, Vol 5, Issue 125, Page 103373-103379. (Details and Link to paper)

  • 2015 Duan, DF; Tian, FB; Liu, YX; Huang, XL; Li, D; Yu, HY; Ma, YB; Liu, BB; Cui, T, " Enhancement of T-c in the atomic phase of iodine-doped hydrogen at high pressures", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 48, Page 32335-32340. (Details and Link to paper) [Cited 2 times]

  • 2015 Dabachi, J; Body, M; Dittmer, J; Fayon, F; Legein, C, " Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction, F-19 and La-139 solid state NMR and DFT calculations of the NMR parameters", DALTON TRANSACTIONS, Vol 44, Issue 47, Page 20675-20684. (Details and Link to paper) [Cited 2 times]

  • 2015 Mohr, S; Ratcliff, LE; Genovese, L; Caliste, D; Boulanger, P; Goedecker, S; Deutsch, T, " Accurate and efficient linear scaling DFT calculations with universal applicability", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 47, Page 31360-31370. (Details and Link to paper) [Cited 11 times]

  • 2015 Zuzovski, M; Boag, A; Natan, A, " An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 47, Page 31550-31557. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhang, X; Zhao, XD; Jing, Y; Wu, DH; Zhou, Z, " Computational prediction of the electronic structure and optical properties of graphene-like beta-CuN3", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 47, Page 31872-31876. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhou, C; Liu, X; Li, K; Lu, T, " Electronic and optical properties of Zn(Cu,V)O studied by first principles", OPTIK, Vol 126, Issue 23, Page 4731-4734. (Details and Link to paper)

  • 2015 Krzystyniak, M; Druzbicki, K; Fernandez-Alonso, F, " Nuclear dynamics in the metastable phase of the solid acid caesium hydrogen sulfate", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 46, Page 31287-31296. (Details and Link to paper) [Cited 3 times]

  • 2015 Zhao, N; He, YQ; Yang, CC, " A new approach to construct bulk and size-dependent continuous binary solution phase diagrams of alloys", RSC ADVANCES, Vol 5, Issue 117, Page 96323-96327. (Details and Link to paper)

  • 2015 Wu, WH; Tang, SB; Gu, JJ; Cao, XR, " Realizing semiconductor to metal transition in graphitic ZnO and MoS2 nanocomposite with external electric field", RSC ADVANCES, Vol 5, Issue 120, Page 99153-99163. (Details and Link to paper) [Cited 4 times]

  • 2015 Yang, MZ; Chang, BK; Hao, GH; Wang, HG; Wang, MS, " Optical properties of Ga0.75Al0.25N with interstitial defects", OPTIK, Vol 126, Issue 22, Page 3349-3352. (Details and Link to paper)

  • 2015 Yang, MZ; Chang, BK; Hao, GH; Wang, HG; Wang, MS, " Optoelectronic properties of GaN, AlN, and GaAlN alloys", OPTIK, Vol 126, Issue 22, Page 3357-3361. (Details and Link to paper) [Cited 2 times]

  • 2015 Liu, GN; Zhang, MJ; Liu, WQ; Sun, H; Li, XY; Li, K; Ren, CZ; Zhang, ZW; Li, CC, " Structures and multiple properties of two polar metal-organic frameworks based on achiral N,O-coordinated ligands: toward multifunctional materials", DALTON TRANSACTIONS, Vol 44, Issue 43, Page 18882-18892. (Details and Link to paper) [Cited 5 times]

  • 2015 Sinthika, S; Thapa, R, " Influence of enolate/epoxy configuration, doping and vacancy on the catalytic activity of graphene", RSC ADVANCES, Vol 5, Issue 113, Page 93215-93225. (Details)

  • 2015 Zhao, S; Li, JH; Liu, JB; Li, SN; Liu, BX, " Atomistic approach to design favored compositions for the ternary Al-Mg-Ca metallic glass formation", RSC ADVANCES, Vol 5, Issue 113, Page 93623-93630. (Details and Link to paper)

  • 2015 Wang, MS; Jiang, LX; Kim, EJ; Hahn, SH, " Electronic structure and optical properties of Zn(OH)(2): LDA+U calculations and intense yellow luminescence", RSC ADVANCES, Vol 5, Issue 106, Page 87496-87503. (Details and Link to paper) [Cited 5 times]

  • 2015 Mammoli, D; Salvi, N; Milani, J; Buratto, R; Bornet, A; Sehgal, AA; Canet, E; Pelupessy, P; Carnevale, D; Jannin, S; Bodenhausen, G, " Challenges in preparing, preserving and detecting para-water in bulk: overcoming proton exchange and other hurdles", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 40, Page 26819-26827. (Details and Link to paper)

  • 2015 Hu, X; Schuster, J; Schulz, SE; Gessner, T, " Surface chemistry of copper metal and copper oxide atomic layer deposition from copper(II) acetylacetonate: a combined first-principles and reactive molecular dynamics study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 40, Page 26892-26902. (Details and Link to paper) [Cited 5 times]

  • 2015 Lakel, S; Okbi, F; Ibrir, M; Almi, K, " Pressure Effects on The Elastic and Lattice Dynamics Properties of AlP from First-Principles Calculations", SCIENCE (APMAS 2014), Vol1653, Article No. 20065. (Details and Link to paper)

  • 2015 Wang, JF; Li, Y; Kong, Y; Zhou, J; Wu, JZ; Wu, XH; Qin, W; Jiao, ZL; Jiang, LX, " Non-fluorinated superhydrophobic and micro/nano hierarchical Al doped ZnO film: the effect of Al doping on morphological and hydrophobic properties", RSC ADVANCES, Vol 5, Issue 99, Page 81024-81029. (Details and Link to paper) [Cited 6 times]

  • 2015 Xie, Y; Yu, HT; Yi, TF; Wang, Q; Song, QS; Lou, M; Zhu, YR, " Thermodynamic stability and transport properties of tavorite LiFeSO4F as a cathode material for lithium-ion batteries", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 39, Page 19728-19737. (Details and Link to paper) [Cited 8 times]

  • 2015 Lu, PX; Wang, XM, " Research on Thermoelectric Materials with First-principles Calculation of Bismuth Bulk", MANUFACTURING ENGINEERING (CMME 2015) Page 1-5. (Details)

  • 2015 Zhou, J; Tan, XF; Liu, X; Qing, M; Zhao, RQ; Tang, QL, " A series of new manganese thioarsenates(V) based on different unsaturated [Mn(amine)(x)](2+) complexes", DALTON TRANSACTIONS, Vol 44, Issue 37, Page 16430-16438. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, H; Jia, CY; Yang, J; Zhao, X; Li, YL; Sun, HG; Fan, WL, " Theoretical study of surface dependence of NH3 adsorption and decomposition on spinel-type MgAl2O4", RSC ADVANCES, Vol 5, Issue 95, Page 77973-77985. (Details and Link to paper)

  • 2015 Chang, XF; Wang, SB; Qi, Q; Gondal, MA; Rashid, SG; Gao, S; Yang, DY; Shen, K; Xu, QY; Wang, P, " Insights into the growth of bismuth nanoparticles on 2D structured BiOCl photocatalysts: an in situ TEM investigation", DALTON TRANSACTIONS, Vol 44, Issue 36, Page 15888-15896. (Details and Link to paper) [Cited 10 times]

  • 2015 Wu, Q; Xiong, GL; Zhu, WH; Xiao, HM, " How does low temperature coupled with different pressures affect initiation mechanisms and subsequent decompositions in nitramine explosive HMX?", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 35, Page 22823-22831. (Details and Link to paper) [Cited 5 times]

  • 2015 Feng, YM; Huang, JP; Liu, LL; Liu, J; Yu, XB, " Enhancement of white-light-emission from single-phase Sr-5(PO4)(3)F:Eu2+,Mn2+ phosphors for near-UV white LEDs", DALTON TRANSACTIONS, Vol 44, Issue 33, Page 15006-15013. (Details and Link to paper) [Cited 9 times]

  • 2015 Su, J; Zhang, Y; Hu, Y; Feng, LP; Liu, ZT, " Tuning the electronic properties of bondings in monolayer MoS2 through (Au, O) co-doping", RSC ADVANCES, Vol 5, Issue 83, Page 68085-68091. (Details and Link to paper) [Cited 8 times]

  • 2015 Wang, Q; Li, JH; Liu, BX, " Thermodynamic predicting and atomistic modeling the favored compositions for Mg-Ni-Y metallic glasses", RSC ADVANCES, Vol 5, Issue 74, Page 60220-60229. (Details and Link to paper)

  • 2015 Wang, K; Zeng, DH; Zhang, JG; Cui, Y; Zhang, TL; Li, ZM; Jin, X, " Controllable explosion: fine-tuning the sensitivity of high-energy complexes", DALTON TRANSACTIONS, Vol 44, Issue 28, Page 12497-12501. (Details and Link to paper) [Cited 2 times]

  • 2015 Liu, GN; Shi, JR; Han, XJ; Zhang, X; Li, K; Li, J; Zhang, T; Liu, QS; Zhang, ZW; Li, CC, " A comparison study of aliphatic and aromatic structure directing agents influencing the crystal and electronic structures, and properties of iodoplumbate hybrids: water induced structure conversion and visible light photocatalytic properties", DALTON TRANSACTIONS, Vol 44, Issue 28, Page 12561-12575. (Details and Link to paper) [Cited 11 times]

  • 2015 Li, L; Li, WS; Ji, AM; Wang, ZO; Zhu, CY; Zhang, LJ; Yang, JF; Mao, LF, " Anisotropic relaxation of a CuO/TiO2 surface under an electric field and its impact on visible light absorption: ab initio calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 27, Page 17880-17886. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, JJ; Hermann, A; Kuang, XY; Jin, YY; Lu, C; Zhang, CZ; Ju, M; Si, MT; Iitaka, T, " Exploration of stable stoichiometries, physical properties and hardness in the Rh-Si system: a first-principles study", RSC ADVANCES, Vol 5, Issue 66, Page 53497-53503. (Details and Link to paper)

  • 2015 Wang, XC; Zhao, ZY; Wu, QS; Li, YY; Wang, C; Mao, AJ; Wang, YH, " Synthesis, structure, and luminescence properties of SrSiAl2O3N2:Eu2+ phosphors for light-emitting devices and field emission displays", DALTON TRANSACTIONS, Vol 44, Issue 24, Page 11057-11066. (Details and Link to paper) [Cited 15 times]

  • 2015 Zhang, JH; Clark, DJ; Brant, JA; Sinagra, CW; Kim, YS; Jang, JI; Aitken, JA, " Infrared nonlinear optical properties of lithium-containing diamond-like semiconductors Li2ZnGeSe4 and Li2ZnSnSe4", DALTON TRANSACTIONS, Vol 44, Issue 24, Page 11212-11222. (Details and Link to paper) [Cited 11 times]

  • 2015 Guo, J; Jin, MC; Chang, BK; Shi, F; Wang, HG; Wang, MS, " Electronic structure and optical properties of bulk In0.53Ga0.47As for near-infrared photocathode", OPTIK, Vol 126, Issue 9-10, Page 1061-1065. (Details and Link to paper)

  • 2015 Qi, YY; Li, JJ; Zhang, DJ; Liu, CB, " Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations", CATALYSIS SCIENCE & TECHNOLOGY, Vol 5, Issue 6, Page 3322-3332. (Details and Link to paper) [Cited 3 times]

  • 2015 Kong, LJ; Liu, GH; Dai, GH; Qiang, L, " Structural, Electronic and Optical Properties of the Monoclinic alpha-CoV2O6", CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, Vol 34, Issue 5, Page 799-806. (Details)

  • 2015 Zhao, D; Han, JF; Cui, JY; Zong, X; Li, C, " A new Pb(IV)-based photocathode material Sr2PbO4 with good light harvesting ability", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 22, Page 12051-12058. (Details and Link to paper)

  • 2015 Zhou, P; Yu, JG; Nie, LH; Jaroniec, M, " Dual-dehydrogenation-promoted catalytic oxidation of formaldehyde on alkali-treated Pt clusters at room temperature", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 19, Page 10432-10438. (Details and Link to paper) [Cited 12 times]

  • 2015 Li, D; Tian, FB; Chu, BH; Duan, DF; Wei, SL; Lv, YZ; Zhang, HD; Wang, L; Lu, N; Liu, BB; Cui, T, " Cubic C-96: a novel carbon allotrope with a porous nanocube network", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 19, Page 10448-10452. (Details and Link to paper) [Cited 8 times]

  • 2015 Huang, L; Zou, GH; Cai, HQ; Wang, SC; Lin, CS; Ye, N, " Sr-2(OH)(3)NO3: the first nitrate as a deep UV nonlinear optical material with large SHG responses", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 20, Page 5268-5274. (Details and Link to paper) [Cited 22 times]

  • 2015 Fan, CZ; Li, J, " First-principles investigation of novel polymorphs of Mg2C", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 19, Page 12970-12977. (Details and Link to paper) [Cited 4 times]

  • 2015 Liu, B; Ning, LC; Zhao, H; Zhang, CJ; Yang, HQ; Liu, SZ, " Visible-light photocatalysis in Cu2Se nanowires with exposed {111} facets and charge separation between (111) and ((1)over-bar(1)over-bar(1)over-bar) polar surfaces", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 20, Page 13280-13289. (Details and Link to paper) [Cited 7 times]

  • 2015 Yang, MH; Li, SN; Li, Y; Li, JH; Liu, BX, " Atomistic modeling to optimize composition and characterize structure of Ni-Zr-Mo metallic glasses", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 20, Page 13355-13365. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhao, ZL; Bao, K; Duan, DF; Tian, FB; Huang, YP; Yu, HY; Liu, YX; Liu, BB; Cui, T, " The low coordination number of nitrogen in hard tungsten nitrides: a first-principles study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 20, Page 13397-13402. (Details and Link to paper) [Cited 3 times]

  • 2015 Zhang, RH; Wang, LP, " Effect of compressive strain on the Hertzian contact of self-mated fluorinated carbon films", RSC ADVANCES, Vol 5, Issue 52, Page 41604-41607. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, T; Meng, XG; Liu, GG; Chang, K; Li, P; Kang, Q; Liu, LQ; Li, M; Ouyang, SX; Ye, JH, " In situ synthesis of ordered mesoporous Co-doped TiO2 and its enhanced photocatalytic activity and selectivity for the reduction of CO2", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 18, Page 9491-9501. (Details and Link to paper) [Cited 24 times]

  • 2015 Zhang, PP; Ma, ZS; Wang, Y; Zou, YL; Lei, WX; Pan, Y; Lu, CS, " A first principles study of the mechanical properties of Li-Sn alloys", RSC ADVANCES, Vol 5, Issue 45, Page 36022-36029. (Details and Link to paper) [Cited 10 times]

  • 2015 Hao, RR; Zhang, XY; Qin, JQ; Zhang, SH; Ning, JL; Sun, N; Ma, MZ; Liu, RP, " Theoretical prediction of structural stability, electronic and elastic properties of ZrSi2 under pressure", RSC ADVANCES, Vol 5, Issue 46, Page 36779-36786. (Details and Link to paper) [Cited 4 times]

  • 2015 Lei, X; Zhao, GJ; Liang, XX; Song, TL, " First-principle Studies of Lattice and Electronic Structure of BexZn1-xO", SCIENCES (IC-MSQUARE 2014), Vol 574, Article No. 12049. (Details and Link to paper)

  • 2015 Zeng, ZL, " First-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO2 of Oxygen Vacancies", ADVANCES IN MATERIALS SCIENCE AND ENGINEERING Article No. 670243. (Details and Link to paper)

  • 2015 Liu, GG; Wang, T; Ouyang, SX; Liu, LQ; Jiang, HY; Yu, Q; Kako, T; Ye, JH, " Band-structure-controlled BiO(ClBr)((1-x)/2)I-x solid solutions for visible-light photocatalysis", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 15, Page 8123-8132. (Details and Link to paper) [Cited 26 times]

  • 2015 Zhang, WX; Li, T; Gong, SB; He, C; Duan, L, " Tuning the electronic and magnetic properties of graphene-like AlN nanosheets by surface functionalization and thickness", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 16, Page 10919-10924. (Details and Link to paper) [Cited 7 times]

  • 2015 Ma, MD; Yang, BC; Li, ZH; Hu, M; Wang, QQ; Cui, L; Yu, DL; He, JL, " A metallic superhard boron carbide: first-principles calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 15, Page 9748-9751. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, L; Meng, FL; Tian, HW; Hu, XY; Zheng, WT; Sun, CQ, " Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 15, Page 9867-9872. (Details and Link to paper) [Cited 5 times]

  • 2015 Hu, T; Wang, JM; Zhang, H; Li, ZJ; Hu, MM; Wang, XH, " Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 15, Page 9997-10003. (Details and Link to paper) [Cited 10 times]

  • 2015 Wan, SM; Zhang, B; Sun, YL; Tang, XL; You, JL, " Structural analyses of a K2O-rich KNbO3 melt and the mechanism of KNbO3 crystal growth", CRYSTENGCOMM, Vol 17, Issue 13, Page 2636-2641. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, JM; Liu, B; Wang, JY; Zhou, YC, " Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti(3)AC(2) (A = Si, Al)", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 14, Page 8927-8934. (Details and Link to paper) [Cited 7 times]

  • 2015 Ashbrook, SE; Mitchell, MR; Sneddon, S; Moran, RF; de los Reyes, M; Lumpkin, GR; Whittle, KR, " New insights into phase distribution, phase composition and disorder in Y-2(Zr,Sn)(2)O-7 ceramics from NMR spectroscopy", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 14, Page 9049-9059. (Details and Link to paper) [Cited 4 times]

  • 2015 Saha, S; Becker, U, " The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal-organic frameworks", RSC ADVANCES, Vol 5, Issue 34, Page 26735-26748. (Details and Link to paper)

  • 2015 Xiao, HP; Zhou, J; Zhao, RQ; Zhang, WB; Huang, Y, " A series of lanthanoid selenidoantimonates(V): rare examples of lanthanoid selenidoantimonates based on dinuclear lanthanide complexes", DALTON TRANSACTIONS, Vol 44, Issue 13, Page 6032-6039. (Details and Link to paper) [Cited 9 times]

  • 2015 Zhuang, CQ; Lei, L, " Fluctuations of electrical and mechanical properties of diamond induced by interstitial hydrogen", CHINESE PHYSICS B, Vol 24, Issue 1, Article No. 18101. (Details and Link to paper)

  • 2015 Li, XP; Yang, H; Tian, ZF; Liu, JL; Ren, XM, " Investigation of the structure and ionic conductivity of intercalated kaolinites with potassium acetate in hydrous and anhydrous phases", DALTON TRANSACTIONS, Vol 44, Issue 10, Page 4665-4670. (Details and Link to paper) [Cited 3 times]

  • 2015 Lu, Y; Zhao, HL; Cheng, X; Jia, YB; Du, XF; Fang, MY; Du, ZH; Zheng, K; Swierczek, K, " Investigation of In-doped BaFeO3-delta perovskite-type oxygen permeable membranes", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 11, Page 6202-6214. (Details and Link to paper) [Cited 18 times]

  • 2015 Yang, LM; Ganz, E; Wang, S; Li, XJ; Frauenheim, T, " Narrow bandgap covalent-organic frameworks with strong optical response in the visible and infrared", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 10, Page 2244-2254. (Details and Link to paper) [Cited 6 times]

  • 2015 Bruno, M, " The free energy density of a crystal: calcite (CaCO3) as a case of study", CRYSTENGCOMM, Vol 17, Issue 10, Page 2204-2211. (Details and Link to paper) [Cited 4 times]

  • 2015 Ding, YC; Xiao, B, " Thermal expansion tensors, Gruneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations", RSC ADVANCES, Vol 5, Issue 24, Page 18391-18400. (Details and Link to paper) [Cited 20 times]

  • 2015 Feng, LP; Su, J; Liu, ZT, " Effect of vacancies in monolayer MoS2 on electronic properties of Mo-MoS2 contacts", RSC ADVANCES, Vol 5, Issue 26, Page 20538-20544. (Details and Link to paper) [Cited 12 times]

  • 2015 Qi, YY; Gao, J; Zhang, DJ; Liu, CB, " Comparative theoretical study of formic acid decomposition on PtAg(111) and Pt(111) surfaces", RSC ADVANCES, Vol 5, Issue 27, Page 21170-21177. (Details and Link to paper) [Cited 5 times]

  • 2015 Zhang, X; Ma, ZN; Zhao, XD; Tang, Q; Zhou, Z, " Computational studies on structural and electronic properties of functionalized MXene monolayers and nanotubes", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 9, Page 4960-4966. (Details and Link to paper) [Cited 31 times]

  • 2015 He, P; Zhang, JG; Wang, K; Yin, X; Jin, X; Zhang, TL, " Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1,4-dinitramino-tetrazole and 1,1 '-dinitro-4,4 '-diamino-5,5 '-bitetrazole as energetic compounds", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 8, Page 5840-5848. (Details and Link to paper) [Cited 13 times]

  • 2015 Tuxworth, AJ; Wang, CH; Evans, JSO, " Synthesis, characterisation and properties of rare earth oxyselenides A(4)O(4)Se(3) (A = Eu, Gd, Tb, Dy, Ho, Er, Yb and Y)", DALTON TRANSACTIONS, Vol 44, Issue 7, Page 3009-3019. (Details and Link to paper)

  • 2015 Yao, RX; Hailili, R; Cui, X; Wang, L; Zhang, XM, " A perfectly aligned 6(3) helical tubular cuprous bromide single crystal for selective photo-catalysis, luminescence and sensing of nitro-explosives", DALTON TRANSACTIONS, Vol 44, Issue 7, Page 3410-3416. (Details and Link to paper) [Cited 5 times]

  • 2015 Liu, GN; Liu, LL; Chu, YN; Sun, YQ; Zhang, ZW; Li, CC, " Different Contributions of Aliphatic and Conjugated Organic Cations to Both the Crystal and Electronic Structures: Three Hybrid Iodoargentates Showing Two Isomers of the (AgI2)(-) Chain", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 3, Page 478-487. (Details and Link to paper) [Cited 13 times]

  • 2015 Ragon, F; Campo, B; Yang, Q; Martineau, C; Wiersum, AD; Lago, A; Guillerm, V; Hemsley, C; Eubank, JF; Vishnuvarthan, M; Taulelle, F; Horcajada, P; Vimont, A; Llewellyn, PL; Daturi, M; Devautour-Vinot, S; Maurin, G; Serre, C; Devic, T; Clet, G, " Acid-functionalized UiO-66(Zr) MOFs and their evolution after intra-framework cross-linking: structural features and sorption properties", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 7, Page 3294-3309. (Details and Link to paper) [Cited 32 times]

  • 2015 Yang, H; An, DY; Liu, JL; Ren, XM; Zhou, LC; Wang, HB, " Observation of a magnetic phase transition but absence of an electrical response in a new two-dimensional mixed-valence nickel-bis-dithiolene molecular crystal", RSC ADVANCES, Vol 5, Issue 18, Page 13857-13866. (Details and Link to paper)

  • 2015 Tang, JW; Xie, KQ; Liu, YK; Chen, XM; Ma, WH; Liu, ZL, " Density Functional Theory study of leaching efficiency of acids on Si(110) surface with adsorbed boron", HYDROMETALLURGY, Vol 151, Page 84-90. (Details and Link to paper)

  • 2015 Peng, YC; Chen, CC; Wu, HC; Lu, JH, " First-principles calculations of electronic structure and optical properties of Boron-doped ZnO with intrinsic defects", OPTICAL MATERIALS, Vol 39, Page 34-39. (Details and Link to paper) [Cited 6 times]

  • 2015 Li, Y; Li, JH; Liu, BX, " The atomistic mechanism of hcp-to-bcc martensitic transformation in the Ti-Nb system revealed by molecular dynamics simulations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 6, Page 4184-4192. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhou, DW; Pu, CY; He, CZ; Zhang, FW; Lu, C; Bao, G, " Pressure-induced phase transition of BiOF: novel two-dimensional layered structures", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 6, Page 4434-4440. (Details and Link to paper) [Cited 3 times]

  • 2015 Duan, YH, " Stability, Elastic Constants and Thermodynamic Properties of (alpha, beta, gamma)-Nb5Si3 Phases", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 1, Page 18-23. (Details)

  • 2015 Chen, JC; Liu, ZT; Feng, LP; Tan, TT, " First-Principles Study of Electronic Structure, Vibrational and Dielectric Properties of MoS2", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 1, Page 118-121. (Details)

  • 2015 Wan, H; Xu, L; Huang, WQ; Zhou, JH; He, CN; Li, XF; Huang, GF; Peng, P; Zhou, ZG, " Band structure engineering of monolayer MoS2: a charge compensated codoping strategy", RSC ADVANCES, Vol 5, Issue 11, Page 7944-7952. (Details and Link to paper) [Cited 7 times]

  • 2015 Jiao, ZY; Ma, SH; Wang, TX, " High-pressure phase stability, mechanical properties and bonding characteristics of Ti4GeC3 compound", SOLID STATE SCIENCES, Vol 39, Page 97-104. (Details and Link to paper) [Cited 6 times]

  • 2015 Pan, YY; Wang, YY; Wang, L; Zhong, HX; Quhe, RG; Ni, ZY; Ye, M; Mei, WN; Shi, JJ; Guo, WL; Yang, JB; Lu, J, " Graphdiyne-metal contacts and graphdiyne transistors", NANOSCALE, Vol 7, Issue 5, Page 2116-2127. (Details and Link to paper) [Cited 12 times]

  • 2015 Zhang, BK; Liu, J; Dai, GL; Chang, M; Zheng, CG, " Insights into the mechanism of heterogeneous mercury oxidation by HCl over V2O5/TiO2 catalyst: Periodic density functional theory study", PROCEEDINGS OF THE COMBUSTION INSTITUTE, Vol 35, Page 2855-2865. (Details and Link to paper) [Cited 21 times]

  • 2015 Huang, HW; Li, XW; Han, X; Tian, N; Zhang, YH; Zhang, TR, " Moderate band-gap-broadening induced high separation of electron-hole pairs in Br substituted BiOI: a combined experimental and theoretical investigation", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 5, Page 3673-3679. (Details and Link to paper) [Cited 16 times]

  • 2015 Zhang, Q; Li, XH; Kang, YL; Zhang, L; Yu, DL; He, JL; Liu, ZY; Tian, YJ; Xu, B, " High pressure synthesis of Te-doped CoSb3 with enhanced thermoelectric performance", JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, Vol 26, Issue 1, Page 385-391. (Details and Link to paper) [Cited 2 times]

  • 2015 Wang, X; Liu, HZ; Tu, ST, " First-principles study of half-fluorinated silicene sheets", RSC ADVANCES, Vol 5, Issue 9, Page 6238-6245. (Details and Link to paper) [Cited 9 times]

  • 2015 Luo, G; Xiao, GY, " Analysis of the factors that affect photon counts in Compton scattering", APPLIED RADIATION AND ISOTOPES, Vol 95, Page 208-213. (Details and Link to paper)

  • 2015 Guo, MM; Xie, XJ; Jia, JQ; Liang, ZH; Fan, CM; Han, PD, " Experimental study and theoretical calculation on the conductivity and stability of praseodymium doped tin oxide electrode", ELECTROCHIMICA ACTA, Vol 151, Page 177-185. (Details and Link to paper)

  • 2015 Pindelska, E; Szeleszczuk, L; Pisklak, DM; Mazurek, A; Kolodziejski, W, " Solid-State NMR as an Effective Method of Polymorphic Analysis: Solid Dosage Forms of Clopidogrel Hydrogensulfate", JOURNAL OF PHARMACEUTICAL SCIENCES, Vol 104, Issue 1, Page 106-113. (Details and Link to paper) [Cited 7 times]

  • 2015 Shao, PH; Tian, JY; Zhao, ZW; Shi, WX; Gao, SS; Cui, FY, " Amorphous TiO2 doped with carbon for visible light photodegradation of rhodamine B and 4-chlorophenol", APPLIED SURFACE SCIENCE, Vol 324, Page 35-43. (Details and Link to paper) [Cited 21 times]

  • 2015 Jin, N; Yang, YQ; Luo, X; Liu, S; Xiao, ZY; Guo, PF; Huang, B, " First-principles calculation of W/WC interface: Atomic structure, stability and electronic properties", APPLIED SURFACE SCIENCE, Vol 324, Page 205-211. (Details and Link to paper) [Cited 4 times]

  • 2015 Hou, PG; Zhao, XS; Tian, FB; Li, D; Duan, DF; Zhao, ZL; Chu, BH; Liu, BB; Cui, T, " High pressure structures and superconductivity of AlH3(H-2) predicted by first principles", RSC ADVANCES, Vol 5, Issue 7, Page 5096-5101. (Details and Link to paper) [Cited 5 times]

  • 2015 Ratha, S; Khare, RT; More, MA; Thapa, R; Late, DJ; Rout, CS, " Field emission properties of spinel ZnCo2O4 microflowers", RSC ADVANCES, Vol 5, Issue 7, Page 5372-5378. (Details and Link to paper) [Cited 14 times]

  • 2015 Pluengphon, P; Bovornratanaraks, T; Vannarat, S; Pinsook, U, " Ab initio study of electronic density of state and photoabsorption of Ga1-xMnxAs under pressure", SOLID STATE COMMUNICATIONS, Vol 202, Page 19-23. (Details and Link to paper)

  • 2015 Wang, XF; Xiang, HM; Sun, X; Liu, JC; Hou, F; Zhou, YC, " Synthesis, characterization, and sintering behavior of Yb3Al5O12 powders", CERAMICS INTERNATIONAL, Vol 41, Issue 1, Page 1735-1742. (Details and Link to paper) [Cited 4 times]

  • 2015 Li, J; Fan, CZ, " Novel metastable compounds in the Zr-B system: an ab initio evolutionary study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 2, Page 1180-1188. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhou, YS; Chen, G; Yu, YG; Feng, YJ; Zheng, Y; He, F; Han, ZH, " An efficient method to enhance the stability of sulphide semiconductor photocatalysts: a case study of N-doped ZnS", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 3, Page 1870-1876. (Details and Link to paper) [Cited 13 times]

  • 2015 Chen, JS; Xin, F; Yin, XH; Xiang, TY; Wang, YW, " Synthesis of hexagonal and cubic ZnIn2S4 nanosheets for the photocatalytic reduction of CO2 with methanol", RSC ADVANCES, Vol 5, Issue 5, Page 3833-3839. (Details and Link to paper) [Cited 9 times]

  • 2015 Kumar, EM; Sinthika, S; Thapa, R, " First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 1, Page 304-313. (Details and Link to paper) [Cited 2 times]

  • 2015 Jiang, Y; Yuan, HK; Chen, H, " Enhanced visible light photocatalytic activity of Cu2O via cationic-anionic passivated codoping", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 1, Page 630-637. (Details and Link to paper) [Cited 12 times]

  • 2015 Yu, R; Chong, XY; Jiang, YH; Zhou, R; Yuan, W; Feng, J, " The stability, electronic structure, elastic and metallic properties of manganese nitrides", RSC ADVANCES, Vol 5, Issue 2, Page 1620-1627. (Details and Link to paper) [Cited 12 times]

  • 2015 Li, Y; Li, JH; Liu, JB; Liu, BX, " Atomic approach to the optimized compositions of Ni-Nb-Ti glassy alloys with large glass-forming ability", RSC ADVANCES, Vol 5, Issue 4, Page 3054-3062. (Details and Link to paper)

  • 2015 Chen, D; Xia, CJ; Chen, Z; Wu, Y; Wang, ML; Ma, NH; Wang, HW, " Thermodynamic, elastic and electronic properties of AlSc2Si2", MATERIALS LETTERS, Vol 138, Page 148-150. (Details and Link to paper) [Cited 4 times]

  • 2015 Li, J; Zheng, H; Zhang, X; Li, Z, " First-principles investigation on Cu/ZnO catalyst precursor: Energetic, structural and electronic properties of Zn-doped Cu-2(OH)(2)CO3", COMPUTATIONAL MATERIALS SCIENCE, Vol 96, Page 1-9. (Details and Link to paper) [Cited 3 times]

  • 2015 Guan, L; Li, MJ; Li, X; Feng, LH; Teng, F; Liu, BT; Wei, ZR; Musgrave, CB, " Electronic and dielectric properties of Ruddlesden-Popper type and Magneli type SrTiO3", COMPUTATIONAL MATERIALS SCIENCE, Vol 96, Page 223-228. (Details and Link to paper) [Cited 7 times]

  • 2015 Henriques, JM; Barboza, CA; Albuquerque, EL; Fulco, UL; Moreira, E, " Structural, optoelectronic, infrared and Raman spectra from first principles calculations of gamma-Cd(OH)(2)", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 76, Page 45-50. (Details and Link to paper) [Cited 2 times]

  • 2015 Engel, EA; Monserrat, B; Needs, RJ, " Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice", JOURNAL OF CHEMICAL PHYSICS, Vol 143, Issue 24, Article No. 244708. (Details and Link to paper) [Cited 3 times]

  • 2015 Bosak, A; Chernyshov, D; Wehinger, B; Winkler, B; Le Tacon, M; Krisch, M, " In-between Bragg reflections: thermal diffuse scattering and vibrational spectroscopy with x-rays", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 48, Issue 50, Article No. 504003. (Details and Link to paper) [Cited 3 times]

  • 2015 Peng, CY; Kang, L; Cao, S; Chen, Y; Lin, ZS; Fu, WF, " Nanostructured Ni2P as a Robust Catalyst for the Hydrolytic Dehydrogenation of Ammonia-Borane", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 52, Page 15725-15729. (Details and Link to paper) [Cited 28 times]

  • 2015 Ali, MS; Roknuzzaman, M; Parvin, R; Islam, AKMA; Ostrikov, K, " Electronic, optical and thermal properties of TiCr2 and TiMn2 by ab initio simulations", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol 29, Issue 31, Article No. 1550223. (Details and Link to paper)

  • 2015 Baldauf, C; Rossi, M, " Going clean: structure and dynamics of peptides in the gas phase and paths to solvation", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 49, Article No. 493002. (Details and Link to paper) [Cited 10 times]

  • 2015 Valencia, H; Kangawa, Y; Kakimoto, K, " Ab initio study of GaAs(100) surface stability over AS(2), H-2 and N-2 as a model for vapor-phase epitaxy of GaAs1-xNx", JOURNAL OF CRYSTAL GROWTH, Vol 432, Page 6-14. (Details and Link to paper)

  • 2015 Wu, LM; Zhang, J, " Ab initio study of anisotropic mechanical properties of LiCoO2 during lithium intercalation and deintercalation process", JOURNAL OF APPLIED PHYSICS, Vol 118, Issue 22, Article No. 225101. (Details and Link to paper) [Cited 3 times]

  • 2015 Faucher, A; Terskikh, VV; Ye, E; Bernard, GM; Wasylishen, RE, " Solid-State Sr-87 NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 49, Page 11847-11861. (Details and Link to paper)

  • 2015 Zhang, J; Kang, L; Lin, TH; Jiang, XX; Gong, PF; Lee, MH; Lin, ZS, " The mechanism for the nonlinear optical properties in La9Na3B8O27, La2Na3B3O9 and La2CaB10O19: ab initio studies", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 48, Article No. 485501. (Details and Link to paper) [Cited 3 times]

  • 2015 Huang, BL, " Native Point Defects in CaS: Focus on Intrinsic Defects and Rare Earth Ion Dopant Levels for Up-converted Persistent Luminescence", INORGANIC CHEMISTRY, Vol 54, Issue 23, Page 11423-11440. (Details and Link to paper) [Cited 10 times]

  • 2015 Jin, CG; Wan, MJ; Huang, LX; Shao, JX; Wang, FH, " Experimental and theoretical studies of optical and nonlinear optical properties for MnTeMoO6 crystal", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 651, Page 585-589. (Details and Link to paper) [Cited 4 times]

  • 2015 Xu, YJ; Viger-Gravel, J; Korobkov, I; Bryce, DL, " Mechanochemical Production of Halogen-Bonded Solids Featuring P=O center dot center dot center dot I-C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 48, Page 27104-27117. (Details and Link to paper) [Cited 6 times]

  • 2015 He, YY; Xia, FF; Shao, ZB; Zhao, JW; Jie, JS, " Surface Charge Transfer Doping of Monolayer Phosphorene via Molecular Adsorption", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol 6, Issue 23, Page 4701-4710. (Details and Link to paper) [Cited 5 times]

  • 2015 Liang, B; Yang, ZH; Chen, QQ; Wang, SJ; Duan, XM; Jia, DC; Zhou, Y; Luo, K; Yu, DL; Tian, YJ, " Crystallization Behavior of Amorphous Si2BC3N Ceramic Monolith Subjected to High Pressure", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 98, Issue 12, Page 3788-3796. (Details and Link to paper) [Cited 2 times]

  • 2015 Zheng, LJ; Zhang, BP; Han, CG, " Synthesis and Thermoelectric Properties of NiSe2 Bulk Material", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 12, Page 3124-3129. (Details)

  • 2015 Gou, LL; Liu, Y; Ng, TY, " Effect of Cu Content on Atomic Positions of Ti50Ni50-xCux Shape Memory Alloys Based on Density Functional Theory Calculations", METALS, Vol 5, Issue 4, Page 2222-2235. (Details)

  • 2015 Murphy, ST, " Mechanisms of helium accommodation in lithium metatitanate", FUSION ENGINEERING AND DESIGN, Vol 101, Page 94-100. (Details and Link to paper)

  • 2015 Liu, L; Lv, CJ; Zhuang, CQ; Yi, L; Liu, H; Du, JG, " First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa", CHINESE PHYSICS B, Vol 24, Issue 12, Article No. 127401. (Details and Link to paper)

  • 2015 Papadimitriou, I; Utton, C; Tsakiropoulos, P, " On the Nb-Ge Binary System", MATERIALS SCIENCE Issue 12, Page 5526-5536. (Details and Link to paper) [Cited 2 times]

  • 2015 Muruganathan, M; Sun, J; Imamura, T; Mizuta, H, " Electrically Tunable van der Waals Interaction in Graphene Molecule Complex", NANO LETTERS, Vol 15, Issue 12, Page 8176-8180. (Details and Link to paper) [Cited 7 times]

  • 2015 Bennett, EL; Wilson, T; Murphy, PJ; Refson, K; Hannon, AC; Imberti, S; Callear, SK; Chass, GA; Parker, SF, " Structure and spectroscopy of CuH prepared via borohydride reduction", AND MATERIALS, Vol 71, Page 608-612. (Details and Link to paper) [Cited 2 times]

  • 2015 Takahashi, M; Ishikawaca, Y, " Terahertz vibrations of crystalline alpha-D-glucose and the spectral change in mutual transitions between the anhydride and monohydrate", CHEMICAL PHYSICS LETTERS, Vol 642, Page 29-34. (Details and Link to paper) [Cited 2 times]

  • 2015 Reddy, GNM; Marsh, A; Davis, JT; Masiero, S; Brown, SP, " Interplay of Noncovalent Interactions in Ribbon-like Guanosine Self-Assembly: An NMR Crystallography Study", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 12, Page 5945-5954. (Details and Link to paper) [Cited 5 times]

  • 2015 Burr, PA; Wenman, MR; Gault, B; Moody, MP; Ivermark, M; Rushton, MJD; Preuss, M; Edwards, L; Grimes, RW, " From solid solution to cluster formation of Fe and Cr in alpha-Zr", JOURNAL OF NUCLEAR MATERIALS, Vol 467, Page 320-331. (Details and Link to paper) [Cited 3 times]

  • 2015 Sun, D; Wang, MX; Zhang, ZH; Tao, HL; He, M; Song, B; Li, Q, " Effects of inverse degree on electronic structure and electron energy-loss spectrum in zinc ferrites", SOLID STATE COMMUNICATIONS, Vol 223, Page 12-15. (Details and Link to paper)

  • 2015 Feng, L; Zhang, WX; Liu, EK; Wang, WH; Wu, GH, " First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys", FUNCTIONAL MATERIALS LETTERS, Vol 8, Issue 6, Article No. 1550064. (Details and Link to paper)

  • 2015 Zheng, SK; Wu, Y; Zhang, MJ; Li, WM; Yan, XB, " Electronic structure of Gd/N co-doped anatase TiO2 by first-principles calculations", CERAMICS INTERNATIONAL, Vol 41, Issue 10, Page 13861-13866. (Details and Link to paper) [Cited 2 times]

  • 2015 Bouhemadou, A; Haddadi, K; Bin-Omran, S; Khenata, R; Al-Douri, Y; Maabed, S, " Structural, elastic, electronic and optical properties of the quaternary nitridogallate LiCaGaN2: First-principles study", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 40, Page 64-76. (Details and Link to paper) [Cited 3 times]

  • 2015 Fan, QY; Chai, CC; Wei, Q; Yang, YT; Qiao, LP; Zhao, YB; Zhou, PK; Xing, MJ; Zhang, JQ; Yao, RH, " Mechanical and electronic properties of Ca1-xMgxO alloys", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 40, Page 676-684. (Details and Link to paper) [Cited 4 times]

  • 2015 Cui, LC; Lu, ZB; Wang, LP, " Exploring the low-friction mechanism of CNx films in inert atmospheres by first-principles calculations", APPLIED SURFACE SCIENCE, Vol 356, Page 1082-1085. (Details and Link to paper)

  • 2015 Wang, TY; Reuter, K, " Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111)", JOURNAL OF CHEMICAL PHYSICS, Vol 143, Issue 20, Article No. 204702. (Details and Link to paper)

  • 2015 Guo, YZ; Liu, DM; Robertson, J, " 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 46, Page 25709-25715. (Details and Link to paper) [Cited 13 times]

  • 2015 Xu, WW; Horsfield, AP; Wearing, D; Lee, PD, " First-principles calculation of Mg/MgO interfacial free energies", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 650, Page 228-238. (Details and Link to paper) [Cited 4 times]

  • 2015 Shu, CZ; Long, JP; Li, SJ; Yang, WG, " Theoretical investigation of the mechanical and thermodynamics properties of the noncentrosymmetric superconductor SrAuSi3", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 650, Page 553-557. (Details and Link to paper) [Cited 2 times]

  • 2015 Weerasinghe, GL; Pickard, CJ; Needs, RJ, " Computational searches for iron oxides at high pressures", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 45, Article No. 455501. (Details and Link to paper) [Cited 4 times]

  • 2015 Kang, L; Luo, SY; Peng, G; Ye, N; Wu, YC; Chen, CT; Liu, ZS, " First-Principles Design of a Deep-Ultraviolet Nonlinear-Optical Crystal from KBe2BO3F2 to NH4Be2BO3F2", INORGANIC CHEMISTRY, Vol 54, Issue 22, Page 10533-10535. (Details and Link to paper) [Cited 10 times]

  • 2015 Zhao, ZY; Dai, WW, " Electronic Structure and Optical Properties of BiOl Ultrathin Films for Photocatalytic Water Splitting", INORGANIC CHEMISTRY, Vol 54, Issue 22, Page 10732-10737. (Details and Link to paper) [Cited 8 times]

  • 2015 Fan, QY; Chai, CC; Wei, Q; Yan, HY; Zhao, YB; Yang, YT; Yu, XH; Liu, Y; Xing, MJ; Zhang, JQ; Yao, RH, " Novel silicon allotropes: Stability, mechanical, and electronic properties", JOURNAL OF APPLIED PHYSICS, Vol 118, Issue 18, Article No. 185704. (Details and Link to paper) [Cited 8 times]

  • 2015 Waterson, CN; Sindt, JO; Cheng, J; Tasker, PA; Morrison, CA, " First-Principles Study on Ligand Binding and Positional Disorder in Pentlandite", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 45, Page 25457-25468. (Details and Link to paper)

  • 2015 Duan, DF; Huang, XL; Tian, FB; Liu, YX; Li, D; Yu, HY; Liu, BB; Tian, WJ; Cui, T, " Predicted Formation of H-3(+) in Solid Halogen Polyhydrides at High Pressures", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 45, Page 11059-11065. (Details and Link to paper) [Cited 4 times]

  • 2015 Huang, ZJ; Wang, ZX; Zheng, XB; Guo, HJ; Li, XH; Jing, Q; Yang, ZH, " Effect of Mg doping on the structural and electrochemical performance of LiNi0.6Co0.2Mn0.2O2 cathode materials", ELECTROCHIMICA ACTA, Vol 182, Page 795-802. (Details and Link to paper) [Cited 9 times]

  • 2015 Wang, YT; Liu, Y; Wendler, E; Hubner, R; Anwand, W; Wang, G; Chen, XL; Tong, W; Yang, ZR; Munnik, F; Bukalis, G; Chen, XL; Gemming, S; Helm, M; Zhou, SQ, " Defect-induced magnetism in SiC: Interplay between ferromagnetism and paramagnetism", PHYSICAL REVIEW B, Vol 92, Issue 17, Article No. 174409. (Details and Link to paper) [Cited 7 times]

  • 2015 Lloyd-Williams, JH; Monserrat, B, " Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells", PHYSICAL REVIEW B, Vol 92, Issue 18, Article No. 184301. (Details and Link to paper) [Cited 8 times]

  • 2015 Gaillard, T; Trivella, A; Stote, RH; Hellwig, P, " Far infrared spectra of solid state L-serine, L-threonine, L-cysteine, and L-methionine in different protonation states", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Vol 150, Page 301-307. (Details and Link to paper) [Cited 3 times]

  • 2015 Li, DD; Zhao, HZ; Li, SM; Wei, BP; Shuai, J; Shi, CL; Xi, XK; Sun, PJ; Meng, S; Gu, L; Ren, ZF; Chen, XL, " Atomic Disorders Induced by Silver and Magnesium Ion Migrations Favor High Thermoelectric Performance in alpha-MgAgSb-Based Materials", ADVANCED FUNCTIONAL MATERIALS, Vol 25, Issue 41, Page 6478-6488. (Details and Link to paper) [Cited 8 times]

  • 2015 Li, XY; Liu, XW; Chevrier, DM; Qin, X; Xie, XJ; Song, SY; Zhang, HJ; Zhang, P; Liu, XG, " Energy Migration Upconversion in Manganese(II)-Doped Nanoparticles", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 45, Page 13312-13317. (Details and Link to paper) [Cited 6 times]

  • 2015 Yaakob, MK; Taib, MFM; Lu, L; Hassan, OH; Yahya, MZA, " Self-interaction corrected LDA plus U investigations of BiFeO3 properties: plane-wave pseudopotential method", MATERIALS RESEARCH EXPRESS, Vol 2, Issue 11, Article No. 116101. (Details and Link to paper) [Cited 6 times]

  • 2015 Wang, K; Zhou, CJ; Xi, D; Shi, ZQ; He, C; Xia, HY; Liu, GW; Qiao, GJ, " Component-controllable synthesis of Co(SxSe1-x)(2) nanowires supported by carbon fiber paper as high-performance electrode for hydrogen evolution reaction", NANO ENERGY, Vol 18, Page 1-11. (Details and Link to paper) [Cited 19 times]

  • 2015 Singh, RS, " Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study", AIP ADVANCES, Vol 5, Issue 11, Article No. 117150. (Details and Link to paper) [Cited 4 times]

  • 2015 Vuichoud, B; Milani, J; Chappuis, Q; Bornet, A; Bodenhausen, G; Jannin, S, " Measuring absolute spin polarization in dissolution-DNP by Spin PolarimetrY Magnetic Resonance (SPY-MR)", JOURNAL OF MAGNETIC RESONANCE, Vol 260, Page 127-135. (Details and Link to paper) [Cited 4 times]

  • 2015 Middleburgh, SC; Burr, PA; King, DJM; Edwards, L; Lumpkin, GR; Grimes, RW, " Structural stability and fission product behaviour in U3Si", JOURNAL OF NUCLEAR MATERIALS, Vol 466, Page 739-744. (Details and Link to paper) [Cited 4 times]

  • 2015 Pinon, AC; Rossini, AJ; Widdifield, CM; Gajan, D; Emsley, L, " Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR", MOLECULAR PHARMACEUTICS, Vol 12, Issue 11, Page 4146-4153. (Details and Link to paper) [Cited 13 times]

  • 2015 Holmes, ST; Iuliucci, RJ; Mueller, KT; Dybowski, C, " Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol 11, Issue 11, Page 5229-5241. (Details and Link to paper) [Cited 11 times]

  • 2015 Miclaus, MO; Kacso, IE; Martin, FA; David, L; Pop, MM; Filip, C; Filip, X, " Crystal Structure and Desolvation Behaviour of the Tadalafil Monosolvates with Acetone and Methyl Ethyl Ketone", JOURNAL OF PHARMACEUTICAL SCIENCES, Vol 104, Issue 11, Page 3782-3788. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhao, Z; Li, Z; Wang, Q; Wang, Y, " Quantum chemical study of thermal decomposition mechanism and polymorph predict phase transitions of magnesite", RESEARCH ON CHEMICAL INTERMEDIATES, Vol 41, Issue 11, Page 8471-8482. (Details and Link to paper)

  • 2015 Shu, CZ; Long, JP; Li, SJ; Yang, WG, " Theoretical Investigation of the Newly Noncentrosymmetric Superconductor SrAuSi3 via First Principles", JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, Vol 28, Issue 11, Page 3235-3241. (Details and Link to paper)

  • 2015 Li, HF; Guo, YZ; Robertson, J, " AlN-GeO2 based gate stack for improved reliability of Ge MOSFETs", MICROELECTRONIC ENGINEERING, Vol 147, Page 168-170. (Details and Link to paper)

  • 2015 Guo, YZ; Robertson, J, " Comparison of oxygen vacancy defects in crystalline and amorphous Ta2O5", MICROELECTRONIC ENGINEERING, Vol 147, Page 254-259. (Details and Link to paper) [Cited 4 times]

  • 2015 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " C2/m-carbon: structural, mechanical, and electronic properties", JOURNAL OF MATERIALS SCIENCE, Vol 50, Issue 21, Page 7104-7114. (Details and Link to paper) [Cited 8 times]

  • 2015 Yaakob, MK; Taib, MFM; Hassan, OH; Yahya, MZA, " Low-energy phases, electronic and optical properties of Bi1-xLaxFeO3 solid solution: Ab-initio LDA plus U studies", CERAMICS INTERNATIONAL, Vol 41, Issue 9, Page 10940-10948. (Details and Link to paper) [Cited 3 times]

  • 2015 Hay, H; Ferlat, G; Casula, M; Seitsonen, AP; Mauri, F, " Dispersion effects in SiO2 polymorphs: An ab initio study", PHYSICAL REVIEW B, Vol 92, Issue 14, Article No. 144111. (Details and Link to paper) [Cited 3 times]

  • 2015 Li, QY; Zhao, ZY, " Interfacial properties of alpha/beta-Bi2O3 homo-junction from first-principles calculations", PHYSICS LETTERS A, Vol 379, Issue 42, Page 2766-2771. (Details and Link to paper) [Cited 2 times]

  • 2015 Stanislavchuk, TN; Litvinchuk, AP; Hu, RW; Jeon, YH; Ji, SD; Cheong, SW; Sirenko, AA, " Optical properties, lattice dynamics, and structural phase transition in hexagonal 2H-BaMnO3 single crystals", PHYSICAL REVIEW B, Vol 92, Issue 13, Article No. 134308. (Details and Link to paper)

  • 2015 Menk, F; Mondeshki, M; Dudenko, D; Shin, SY; Schollmeyer, D; Ceyhun, O; Choi, TL; Zentel, R, " Reactivity Studies of Alkoxy-Substituted [2.2]Paracyclophane-1,9-dienes and Specific Coordination of the Monomer Repeating Unit during ROMP", MACROMOLECULES, Vol 48, Issue 20, Page 7435-7445. (Details and Link to paper) [Cited 6 times]

  • 2015 Huang, Q; Li, J; Bi, XF, " The improvement of hole transport property and optical band gap for amorphous Cu2O films", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 647, Page 585-589. (Details and Link to paper) [Cited 4 times]

  • 2015 Liao, NB; Zheng, BR; Zhou, HM; Xue, W, " First principle investigation on structural and electronic properties of silicon oxycarbide ceramics", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 647, Page 665-669. (Details and Link to paper)

  • 2015 Halasz, I; Moden, B; Petushkov, A; Liang, JJ; Agarwal, M, " Delicate Distinction between OH Groups on Proton-Exchanged H-Chabazite and H-SAPO-34 Molecular Sieves", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 42, Page 24046-24055. (Details and Link to paper)

  • 2015 Wang, YG; Wang, QF; Liu, ZP; Zhou, ZY; Li, S; Zhu, JL; Zou, RQ; Wang, YX; Lin, JH; Zhao, YS, " Structural manipulation approaches towards enhanced sodium ionic conductivity in Na-rich antiperovskites", JOURNAL OF POWER SOURCES, Vol 293, Page 735-740. (Details and Link to paper) [Cited 7 times]

  • 2015 Monserrat, B; Engel, EA; Needs, RJ, " Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling", PHYSICAL REVIEW B, Vol 92, Issue 14, Article No. 140302. (Details and Link to paper) [Cited 9 times]

  • 2015 Guhl, H; Lee, HS; Tangney, P; Foulkes, WMC; Heuer, AH; Nakagawa, T; Ikuhara, Y; Finnis, MW, " Structural and electronic properties of Sigma 7 grain boundaries in alpha-Al2O3", ACTA MATERIALIA, Vol 99, Page 16-28. (Details and Link to paper) [Cited 2 times]

  • 2015 Kang, L; Zhou, ML; Yao, JY; Lin, ZS; Wu, YC; Chen, CT, " Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 40, Page 13049-13059. (Details and Link to paper) [Cited 31 times]

  • 2015 Chen, DC; Ding, D; Li, XX; Waller, GH; Xiong, XH; El-Sayed, MA; Liu, ML, " Probing the Charge Storage Mechanism of a Pseudocapacitive MnO2 Electrode Using in Operando Raman Spectroscopy", CHEMISTRY OF MATERIALS, Vol 27, Issue 19, Page 6608-6619. (Details and Link to paper) [Cited 11 times]

  • 2015 Park, S; Song, HJ; Lee, CW; Hwang, SW; Cho, IS, " Enhanced Photocatalytic Activity of Ultrathin Ba5Nb4O15 Two-Dimensional Nanosheets", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 39, Page 21860-21867. (Details and Link to paper) [Cited 8 times]

  • 2015 Gao, ZQ; Tang, DY; Tang, DP; Niessner, R; Knopp, D, " Target-Induced Nanocatalyst Deactivation Facilitated by Core@Shell Nanostructures for Signal-Amplified Headspace-Colorimetric Assay of Dissolved Hydrogen Sulfide", ANALYTICAL CHEMISTRY, Vol 87, Issue 19, Page 10153-10160. (Details and Link to paper) [Cited 9 times]

  • 2015 Xu, J; Lucier, BEG; Sinelnikov, R; Terskikh, VV; Staroverov, VN; Huang, YN, " Monitoring and Understanding the Paraelectric-Ferroelectric Phase Transition in the Metal-Organic Framework [NH4] [M(HCOO)(3)] by Solid-State NMR Spectroscopy", CHEMISTRY-A EUROPEAN JOURNAL, Vol 21, Issue 41, Page 14348-14361. (Details and Link to paper) [Cited 9 times]

  • 2015 Atambo, MO; Makau, NW; Amolo, GO; Maezono, R, " QMC and phonon study of super-hard cubic boron carbon nitride", MATERIALS RESEARCH EXPRESS, Vol 2, Issue 10, Article No. 105902. (Details and Link to paper)

  • 2015 Fan, QY; Wei, Q; Chai, CC; Yu, XH; Liu, Y; Zhou, PK; Yan, HY; Zhang, DY, " First-principles Study of Structural, Elastic, Anisotropic, and Thermodynamic Properties of R3-B2C", CHINESE JOURNAL OF PHYSICS, Vol 53, Issue 5, Article No. 100601. (Details and Link to paper)

  • 2015 Panas, I, " A Tale of Two Entangled Instabilities-The Dual Role of delta-O in HgBa(2)Can-1Cu(n)O(2)(n+1)+delta", Entropy, Vol 17, Issue 10, Page 6765-6782. (Details and Link to paper) [Cited 3 times]

  • 2015 Zhou, ML; Jiang, XX; Li, C; Lin, ZS; Yao, JY; Wu, YC, " The Double Molybdate Rb2Ba(MoO4)(2): Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 12-13, Page 2321-2325. (Details and Link to paper)

  • 2015 Benmakhlouf, A; Bentabet, A; Bouhemadou, A; Maabed, S; Khenata, R; Bin-Omran, S, " Structural, elastic, electronic and optical properties of KAlQ(2) (Q = Se, Te): A DFT study", SOLID STATE SCIENCES, Vol 48, Page 72-81. (Details and Link to paper) [Cited 2 times]

  • 2015 Flemming, RL; Terskikh, V; Ye, E, " Aluminum environments in synthetic Ca-Tschermak clinopyroxene (CaAlAlSiO6) from Rietveld refinement, Al-27 NMR, and first-principles calculations", AMERICAN MINERALOGIST, Vol 100, Issue 10, Page 2219-2230. (Details and Link to paper)

  • 2015 Refson, K; Parker, SF, " Assignment of the Internal Vibrational Modes of C-70 by Inelastic Neutron Scattering Spectroscopy and Periodic-DFT", CHEMISTRYOPEN, Vol 4, Issue 5, Page 620-625. (Details and Link to paper) [Cited 3 times]

  • 2015 Smets, MMH; Brugman, SJT; van Eck, ERH; van den Ende, JA; Meekes, H; Cuppen, HM, " Understanding the Solid-State Phase Transitions of DL-Norleucine: An in Situ DSC, Microscopy, and Solid-State NMR Study", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 10, Page 5157-5167. (Details and Link to paper) [Cited 8 times]

  • 2015 Xiong, KC; Liu, W; Teat, SJ; An, LT; Wang, H; Emge, TJ; Li, J, " New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure", JOURNAL OF SOLID STATE CHEMISTRY, Vol 230, Page 143-148. (Details and Link to paper) [Cited 4 times]

  • 2015 Ye, YJ; Liu, YY; Yin, DC, " Study of the growth kinetics of biomimetically grown hydroxyapatite coatings in large gradient magnetic fields", APPLIED SURFACE SCIENCE, Vol 351, Page 594-599. (Details and Link to paper)

  • 2015 Bator, G; Rok, M; Sawka-Dobrowolska, W; Sobczyk, L; Zamponi, M; Pawlukojc, A, " p-N,N '-tetraacetylodiaminodurene. The structure and vibrational spectra", CHEMICAL PHYSICS, Vol 459, Page 148-154. (Details and Link to paper)

  • 2015 Long, JP; Shu, CZ; Yang, LJ; Yang, M, " Predicting crystal structures and physical properties of novel superhard p-BN under pressure via first-principles investigation", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 644, Page 638-644. (Details and Link to paper) [Cited 7 times]

  • 2015 Abdulla, M; Refson, K; Friend, RH; Haynes, PD, " A first-principles study of the vibrational properties of crystalline tetracene under pressure", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 37, Article No. 375402. (Details and Link to paper) [Cited 2 times]

  • 2015 Kermode, JR; Gleizer, A; Kovel, G; Pastewka, L; Csanyi, G; Sherman, D; De Vita, A, " Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane", PHYSICAL REVIEW LETTERS, Vol 115, Issue 13, Article No. 135501. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, LP; Jing, Q; Yang, ZH; Su, X; Lei, BH; Pan, SL; Zhang, FF; Zhang, J, " Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): A first-principles study", JOURNAL OF APPLIED PHYSICS, Vol 118, Issue 11, Article No. 113104. (Details and Link to paper) [Cited 2 times]

  • 2015 Senga, J; Tatsumi, K; Muto, S; Yoshida, T, " Effects of nitrogen-related defects on visible light photocatalytic response in N+ implanted TiO2: A first-principles study", JOURNAL OF APPLIED PHYSICS, Vol 118, Issue 11, Article No. 115702. (Details and Link to paper) [Cited 2 times]

  • 2015 Guo, YZ; Robertson, J, " Vacancy and Doping States in Monolayer and bulk Black Phosphorus", SCIENTIFIC REPORTS, Vol 5, Article No. 14165. (Details and Link to paper) [Cited 10 times]

  • 2015 Latosinska, JN; Latosinska, M; Szafranski, M; Seliger, J; Zagar, V; Burchardt, DV, " Impact of structural differences in carcinopreventive agents indole-3-carbinol and 3,3 '-diindolylmethane on biological activity. An X-ray, H-1-N-14 NQDR, C-13 CP/MAS NMR, and periodic hybrid DFT study", EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, Vol 77, Page 141-153. (Details and Link to paper)

  • 2015 Santos, RCR; Longhinotti, E; Freire, VN; Reimberg, RB; Caetano, EWS, " Elucidating the high-k insulator alpha-Al2O3 direct/indirect energy band gap type through density functional theory computations", CHEMICAL PHYSICS LETTERS, Vol 637, Page 172-176. (Details and Link to paper)

  • 2015 Cazorla, C, " The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials", COORDINATION CHEMISTRY REVIEWS, Vol 300, Page 142-163. (Details and Link to paper) [Cited 7 times]

  • 2015 Wang, XY; Huang, YJ; Pan, ZG; Wang, YX; Liu, CQ, " Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations", JOURNAL OF HAZARDOUS MATERIALS, Vol 295, Page 43-54. (Details and Link to paper) [Cited 5 times]

  • 2015 Hartman, JD; Monaco, S; Schatschneider, B; Beran, GJO, " Fragment-based C-13 nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods", JOURNAL OF CHEMICAL PHYSICS, Vol 143, Issue 10, Article No. 102809. (Details and Link to paper) [Cited 16 times]

  • 2015 Maurer, RJ; Ruiz, VG; Tkatchenko, A, " Many-body dispersion effects in the binding of adsorbates on metal surfaces", JOURNAL OF CHEMICAL PHYSICS, Vol 143, Issue 10, Article No. 102808. (Details and Link to paper) [Cited 19 times]

  • 2015 Qi, ST; Zhang, CH; Chen, B; Shen, J, " First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl", MODERN PHYSICS LETTERS B, Vol 29, Issue 24, Article No. 1550139. (Details and Link to paper)

  • 2015 Mostaani, E; Drummond, ND; Fal'ko, VI, " Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene", PHYSICAL REVIEW LETTERS, Vol 115, Issue 11, Article No. 115501. (Details and Link to paper) [Cited 27 times]

  • 2015 Yu, WZ; Yan, JA; Gao, SP, " Band Gap Characters and Ferromagnetic/Antiferromagnetic Coupling in Group-IV Monolayers Tuned by Chemical Species and Hydrogen Adsorption Configurations", NANOSCALE RESEARCH LETTERS, Vol 10, Article No. 351. (Details and Link to paper) [Cited 6 times]

  • 2015 Yue, J; Du, Z; Shao, MH, " Mechanisms of Enhanced Electrocatalytic Activity for Oxygen Reduction Reaction on High-Index Platinum n(111)-(111) Surfaces", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol 6, Issue 17, Page 3346-3351. (Details and Link to paper) [Cited 7 times]

  • 2015 Hylton, RK; Tizzard, GJ; Threlfall, TL; Ellis, AL; Coles, SJ; Seaton, CC; Schulze, E; Lorenz, H; Seidel-Morgenstern, A; Stein, M; Price, SL, " Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 34, Page 11095-11104. (Details and Link to paper) [Cited 13 times]

  • 2015 Wang, YH; Lu, XJ; Yang, WG; Wen, T; Yang, LX; Ren, XT; Wang, L; Lin, ZS; Zhao, YS, " Pressure-Induced Phase Transformation, Reversible Amorphization, and Anomalous Visible Light Response in Organolead Bromide Perovskite", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 34, Page 11144-11149. (Details and Link to paper) [Cited 23 times]

  • 2015 He, G; Xie, L; Yin, GF; Zou, YW; Liao, XM; Huang, ZB; Yao, YD; Chen, XC; Wang, FH, " Comparison of Ca2+ Adsorption on (101) and (110) Planes of Rutile Films: A Combined Theoretical and Experimental Investigation", INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, Vol 10, Issue 9, Page 7465-7477. (Details)

  • 2015 Jew, AD; Rupp, EC; Geatches, DL; Jung, JE; Farfan, G; Bahet, L; Hower, JC; Brown, GE; Wilcox, J, " Mercury Interaction with the Fine Fraction of Coal-Combustion Fly Ash in a Simulated Coal Power Plant Flue Gas Stream", ENERGY & FUELS, Vol 29, Issue 9, Page 6025-6038. (Details and Link to paper) [Cited 12 times]

  • 2015 Thuan, NK; Van Hiep, V; Anh, DTK; Nhat, HN, " Stable Gold Carbide Nanostructures", MATERIALS TRANSACTIONS, Vol 56, Issue 9, Page 1383-1386. (Details and Link to paper)

  • 2015 Latza, V; Guerette, PA; Ding, DW; Amini, S; Kumar, A; Schmidt, I; Keating, S; Oxman, N; Weaver, JC; Fratzl, P; Miserez, A; Masic, A, " Multi-scale thermal stability of a hard thermoplastic protein-based material", NATURE COMMUNICATIONS, Vol 6, Article No. 8313. (Details and Link to paper) [Cited 3 times]

  • 2015 Ning, H; Peng, WQ; Xiao, M; Guo, J, " Influence of Transition Metal Doping on the Dehydrogenation Ability of LiNH2 Hydrogen Storage Materials by the First-Principles", RARE METAL MATERIALS AND ENGINEERING, Vol 44, Issue 9, Page 2228-2233. (Details)

  • 2015 Frantsuzov, I; Ernst, M; Brown, SP; Hodgkinson, P, " Simulating spin dynamics in organic solids under heteronuclear decoupling", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 70, Page 28-37. (Details and Link to paper)

  • 2015 Faucher, A; Terskikh, VV; Wasylishen, RE, " Assessing distortion of the AF(6)(-) (A=As, Sb) octahedra in solid hexafluorometallates(V) via NMR spectroscopy", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 9, Page 938-944. (Details and Link to paper)

  • 2015 Kong, XQ; Terskikh, V; Toubaei, A; Wu, G, " A solid-state O-17 NMR study of platinum-carboxylate complexes: carboplatin and oxaliplatin", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 9, Page 945-953. (Details and Link to paper) [Cited 3 times]

  • 2015 Yang, J; Liu, Y; Zhang, DQ; Wang, X; Li, RM; Li, Y, " Radial deformation of single-walled carbon nanotubes on quartz substrates and the resultant anomalous diameter-dependent reaction selectivity", NANO RESEARCH, Vol 8, Issue 9, Page 3054-3065. (Details and Link to paper)

  • 2015 Ming, X; Hu, F; Du, F; Wei, YJ; Chen, G, " First-principles study of multiferroic material PbVO3 under uniaxial pressure", EUROPEAN PHYSICAL JOURNAL B, Vol 88, Issue 9, Article No. 212. (Details and Link to paper)

  • 2015 Kolobov, AV; Fons, P; Tominaga, J, " Understanding Phase-Change Memory Alloys from a Chemical Perspective", SCIENTIFIC REPORTS, Vol 5, Article No. 13698. (Details and Link to paper) [Cited 6 times]

  • 2015 Duan, YP; Xi, Q; Zhang, YH; Wen, M; Wang, TM, " The thermal stability and microwave electromagnetic properties of Mn4N", APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, Vol 120, Issue 3, Page 1075-1081. (Details and Link to paper) [Cited 2 times]

  • 2015 Brooks, L; Brunelli, M; Pattison, P; Jones, GR; Fitch, A, " Crystal structures of eight mono-methyl alkanes (C-26-C-32) via single-crystal and powder diffraction and DFT-D optimization", IUCRJ, Vol 2, Page 490-497. (Details and Link to paper) [Cited 2 times]

  • 2015 Li, C; Lin, ZH; Kang, L; Lin, ZS; Huang, HW; Yao, JY; Wu, YC, " Sn2SiS4, synthesis, structure, optical and electronic properties", OPTICAL MATERIALS, Vol 47, Page 379-385. (Details and Link to paper)

  • 2015 Sarwan, M; Srivastava, A; Singh, S, " Ab-Initio Analysis of Mechanical Properties of CeX (X = N, P, As, Sb)", ADVANCED SCIENCE LETTERS, Vol 21, Issue 9, Page 2925-2929. (Details and Link to paper)

  • 2015 Murshed, MM; Mendive, CB; Curti, M; Sehovic, M; Friedrich, A; Fischer, M; Gesing, TM, " Thermal expansion of mullite-type Bi2Al4O9: A study by X-ray diffraction, vibrational spectroscopy and density functional theory", JOURNAL OF SOLID STATE CHEMISTRY, Vol 229, Page 87-96. (Details and Link to paper) [Cited 6 times]

  • 2015 Yelisseyev, P; Solntsev, VP; Jiang, XX; Bekker, TB; Lin, ZS; Fedorov, PP, " Electronic structure, magnetic and optical properties of the Ba-7(BO3)(4-x)F2+3x crystal", JOURNAL OF SOLID STATE CHEMISTRY, Vol 229, Page 358-365. (Details and Link to paper) [Cited 2 times]

  • 2015 Simanova, AA; Kwon, KD; Bone, SE; Bargar, JR; Refson, K; Sposito, G; Pena, J, " Probing the sorption reactivity of the edge surfaces in birnessite nanoparticles using nickel(II)", GEOCHIMICA ET COSMOCHIMICA ACTA, Vol 164, Page 191-204. (Details and Link to paper) [Cited 8 times]

  • 2015 Hu, M; Pan, YL; Luo, K; He, JL; Yu, DL; Xu, B, " Three dimensional graphdiyne polymers with tunable band gaps", CARBON, Vol 91, Page 518-526. (Details and Link to paper) [Cited 4 times]

  • 2015 Papadimitriou, I; Utton, C; Tsakiropoulos, P, " Ab initio investigation of the Nb-Al system", COMPUTATIONAL MATERIALS SCIENCE, Vol 107, Page 116-121. (Details and Link to paper) [Cited 4 times]

  • 2015 Yin, DQ; Peng, XH; Qin, Y; Wang, ZC, " Template effect in TiN/AlN multilayered coatings from first principles", CERAMICS INTERNATIONAL, Vol 41, Issue 8, Page 10095-10101. (Details and Link to paper) [Cited 6 times]

  • 2015 Li, ZK; Wang, GH; Liang, C; Zhang, AQ, " Synthesis of cyclotriphosphazene-containing polymeric nanotubes and their use as metal-free photocatalysts for methylene blue degradation", APPLIED SURFACE SCIENCE, Vol 347, Page 541-547. (Details and Link to paper) [Cited 3 times]

  • 2015 Valla, M; Rossini, AJ; Caillot, M; Chizallet, C; Raybaud, P; Digne, M; Chaumonnot, A; Lesage, A; Emsley, L; van Bokhoven, JA; Coperet, C, " Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 33, Page 10710-10719. (Details and Link to paper) [Cited 24 times]

  • 2015 Ma, YD; Kou, LZ; Li, X; Dai, Y; Smith, SC; Heine, T, " Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides", PHYSICAL REVIEW B, Vol 92, Issue 8, Article No. 85427. (Details and Link to paper) [Cited 29 times]

  • 2015 Kang, L; Jiang, XX; Luo, SY; Gong, PF; Li, W; Wu, X; Li, YC; Li, XD; Chen, CT; Lin, ZS, " Negative linear compressibility in a crystal of alpha-BiB3O6", SCIENTIFIC REPORTS, Vol 5, Article No. 13432. (Details and Link to paper) [Cited 3 times]

  • 2015 Yan, ZF; Meng, DW; Wu, XL; Zhang, XL; Liu, WP; He, KH, " Two-Dimensional Ordering of Ionic Liquids Confined by Layered Silicate Plates via Molecular Dynamics Simulation", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 33, Page 19244-19252. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, L; Huang, XL; Li, D; Li, FF; Zhao, ZL; Li, WB; Huang, YP; Wu, G; Zhou, Q; Liu, BB; Cui, T, " Pressure-Induced Amorphization and Recrystallization of SnI2", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 33, Page 19312-19317. (Details and Link to paper)

  • 2015 Camarillo-Cisneros, J; Liu, W; Tkatchenko, A, " Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces", PHYSICAL REVIEW LETTERS, Vol 115, Issue 8, Article No. 86101. (Details and Link to paper) [Cited 7 times]

  • 2015 Liu, ZH; Zhang, YJ; Liu, EK; Liu, GD; Ma, XQ; Wu, GH, " Role of d-d and p-d hybridization in CoTi-based magnetic semiconductors with 21 and 26 valence electrons", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 48, Issue 32, Article No. 325001. (Details and Link to paper)

  • 2015 Qi, ST; Shen, J; Zhang, CH, " First-principles study on the structural, electronic and magnetic properties of the Ti(2)VZ (Z = Si, Ge, Sn) full-Heusler compounds", MATERIALS CHEMISTRY AND PHYSICS, Vol 164, Page 177-182. (Details and Link to paper) [Cited 2 times]

  • 2015 Meng, CY; Geng, L; Chen, WT; Wei, MF; Dai, K; Lu, HY; Cheng, WD, " Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb-2(SeO3)(NO3)(2)", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 640, Page 39-44. (Details and Link to paper) [Cited 5 times]

  • 2015 Brandt, EG; Lyubartsev, AP, " Systematic Optimization of a Force Field for Classical Simulations of TiO2-Water Interfaces", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 32, Page 18110-18125. (Details and Link to paper) [Cited 4 times]

  • 2015 Li, HF; Guo, YZ; Robertson, J, " Calculation of TiO2 Surface and Subsurface Oxygen Vacancy by the Screened Exchange Functional", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 32, Page 18160-18166. (Details and Link to paper) [Cited 8 times]

  • 2015 Kotyrba, MR; Cuervo-Reyes, E; Nesper, R, " YAlC: A Bonding Chameleon with Heteropolyacetylene Features", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 33, Page 9606-9609. (Details and Link to paper)

  • 2015 Gindele, O; Kimmel, A; Cain, MG; Duffy, D, " Shell Model force field for Lead Zirconate Titanate Pb(Zr1-xTix)O-3", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 31, Page 17784-17789. (Details and Link to paper) [Cited 3 times]

  • 2015 Schusteritsch, G; Hepplestone, SP; Pickard, CJ, " First-principles structure determination of interface materials: The NixInAs nickelides", PHYSICAL REVIEW B, Vol 92, Issue 5, Article No. 54105. (Details and Link to paper) [Cited 2 times]

  • 2015 Fujita, N; Hasnip, PJ; Probert, MIJ; Yuan, J, " Theoretical study of core-loss electron energy-loss spectroscopy at graphene nanoribbon edges", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 30, Article No. 305301. (Details and Link to paper) [Cited 2 times]

  • 2015 Wehinger, B; Bosak, A; Refson, K; Mirone, A; Chumakov, A; Krisch, M, " Lattice dynamics of alpha-cristobalite and the Boson peak in silica glass", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 30, Article No. 305401. (Details and Link to paper) [Cited 2 times]

  • 2015 Burr, PA; Middleburgh, SC; Grimes, RW, " Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 639, Page 111-122. (Details and Link to paper) [Cited 5 times]

  • 2015 Li, L; Han, SJ; Lei, BH; Dong, XY; Wu, HP; Zhou, ZX; Yang, ZH; Pan, SL, " Two New Crystals in LimCsnBm+nO2(m plus n) (m plus n=5, 7; m > n) Series: Noncentrosymmetric Li5Cs2B7O14 and Centrosymmetric Li4CsB5O10", INORGANIC CHEMISTRY, Vol 54, Issue 15, Page 7381-7387. (Details and Link to paper) [Cited 2 times]

  • 2015 Luo, L; Zeng, YH; Li, L; Luo, ZX; Smirnova, TI; Maggard, PA, " Manganese-Vanadate Hybrids: Impact of Organic Ligands on Their Structures, Thermal Stabilities, Optical Properties, and Photocatalytic Activities", INORGANIC CHEMISTRY, Vol 54, Issue 15, Page 7388-7401. (Details and Link to paper) [Cited 6 times]

  • 2015 Wang, K; Fei, ZJ; Wang, J; Wu, Z; Li, CH; Xie, LD, " Thermodynamic description of the AgCl-CoCl2-InCl3-KCl system", MATERIALS CHEMISTRY AND PHYSICS, Vol 163, Page 73-87. (Details and Link to paper) [Cited 2 times]

  • 2015 Piasecki, M; Brik, MG; Kityk, IV, " T14CdI6 - Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties", MATERIALS CHEMISTRY AND PHYSICS, Vol 163, Page 562-568. (Details and Link to paper)

  • 2015 Xing, MJ; Li, BH; Yu, ZT; Chen, Q, " Structural, Elastic, and Electronic Properties of a New Phase of Carbon", COMMUNICATIONS IN THEORETICAL PHYSICS, Vol 64, Issue 2, Page 237-243. (Details) [Cited 6 times]

  • 2015 Hernandez-Rodriguez, I; Garcia, JM; Martin-Gago, JA; de Andres, PL; Mendez, J, " Graphene growth on Pt(111) and Au(111) using a MBE carbon solid-source", DIAMOND AND RELATED MATERIALS, Vol 57, Page 58-62. (Details and Link to paper) [Cited 5 times]

  • 2015 Zhang, YJ; Liu, ZH; Liu, EK; Liu, GD; Ma, XQ; Wu, GH, " Towards fully compensated ferrimagnetic spin gapless semiconductors for spintronic applications", EPL, Vol 111, Issue 3, Article No. 37009. (Details and Link to paper) [Cited 3 times]

  • 2015 Jiang, XX; Luo, SY; Kang, L; Gong, PF; Huang, HW; Wang, SC; Lin, ZS; Chen, CT, " First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications", ACS PHOTONICS, Vol 2, Issue 8, Page 1183-1191. (Details and Link to paper) [Cited 26 times]

  • 2015 Liu, QJ; Liu, FS; Liu, ZT, " Structural, Mechanical, and Electronic Properties of Monoclinic N2H5N3 Under Pressure", BRAZILIAN JOURNAL OF PHYSICS, Vol 45, Issue 4, Page 399-403. (Details and Link to paper)

  • 2015 Marsden, AJ; Brommer, P; Mudd, JJ; Dyson, MA; Cook, R; Asensio, M; Avila, J; Levy, A; Sloan, J; Quigley, D; Bell, GR; Wilson, NR, " Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene", NANO RESEARCH, Vol 8, Issue 8, Page 2620-2635. (Details and Link to paper) [Cited 4 times]

  • 2015 Harvey, JP; Asimow, PD, " Current limitations of molecular dynamic simulations as probes of thermo-physical behavior of silicate melts", AMERICAN MINERALOGIST, Vol 100, Issue 8-9, Page 1866-1882. (Details and Link to paper)

  • 2015 Liu, YF; Cheng, LF; Zeng, QF; Zhang, LT, " Effects of N on Electronic and Mechanical Properties of H-Type SiC", CHINESE PHYSICS LETTERS, Vol 32, Issue 8, Article No. 87103. (Details and Link to paper)

  • 2015 Fernandes, JA; Sardo, M; Mafra, L; Choquesillo-Lazarte, D; Masciocchi, N, " X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals Prepared by Liquid Assisted Grinding", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 8, Page 3674-3683. (Details and Link to paper) [Cited 13 times]

  • 2015 Han, C; Zhang, CL; Liu, XL; Zhuang, SY; Huang, H; Han, PD; Wu, XL, " DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion", JOURNAL OF MOLECULAR MODELING, Vol 21, Issue 8, Article No. 206. (Details and Link to paper)

  • 2015 Braun, DE; Koztecki, LH; McMahon, JA; Price, SL; Reutzel-Edens, SM, " Navigating the Waters of Unconventional Crystalline Hydrates", MOLECULAR PHARMACEUTICS, Vol 12, Issue 8, Page 3069-3088. (Details and Link to paper) [Cited 13 times]

  • 2015 Zhang, TY; Zhang, ZY; Zhao, XY; Zhang, H; Yan, F; Qian, P, " Terahertz Absorption Spectra Simulation of Glutamine Based on Quantum-Chemical Calculation", SPECTROSCOPY AND SPECTRAL ANALYSIS, Vol 35, Issue 8, Page 2073-2077. (Details and Link to paper)

  • 2015 Maeda, T; Kawabata, A; Wada, T, " First-principles study on alkali-metal effect of Li, Na, and K in CuInSe2 and CuGaSe2", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 54, Issue 8,. (Details and Link to paper) [Cited 5 times]

  • 2015 Sakakima, H; Nishitani, M; Yamamoto, K; Wada, T, " Theoretical and experimental studies on wide-band-gap p-type conductive BaCuSeF and related compounds", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 54, Issue 8,. (Details and Link to paper) [Cited 2 times]

  • 2015 Gutmann, MJ; Graziano, G; Mukhopadhyay, S; Refson, K; von Zimmerman, M, " Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment", JOURNAL OF APPLIED CRYSTALLOGRAPHY, Vol 48, Page 1122-1129. (Details and Link to paper)

  • 2015 Han, Z; Li, XW; Ye, JK; Kang, L; Chen, YX; Li, JT; Lin, ZS, " Significantly Enhanced Infrared Emissivity of LaAlO3 by Co-Doping with Ca2+ and Cr3+ for Energy-Saving Applications", JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol 98, Issue 8, Page 2336-2339. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhao, J; Zou, J; Man, ZY; Wang, XG; Xue, JX; Zhang, GJ, " Dopant effects on high temperature mechanical properties of zirconium carbide ceramics", ADVANCES IN APPLIED CERAMICS, Vol 114, Issue 6, Page 338-343. (Details and Link to paper)

  • 2015 Bouhemadou, A; Khenata, R; Bin-Omran, S; Murtaza, G; Al-Douri, Y, " Structural, elastic, electronic and optical properties of new layered semiconductor BaGa2P2", OPTICAL MATERIALS, Vol 46, Page 122-130. (Details and Link to paper) [Cited 4 times]

  • 2015 Shan, FX; Zhang, GC; Yao, JY; Xu, TX; Zhang, XY; Fu, Y; Wu, YC, " Growth, structure, and optical properties of a self-activated crystal: Na2Nd2O(BO3)(2)", OPTICAL MATERIALS, Vol 46, Page 461-466. (Details and Link to paper)

  • 2015 Bell, RA; Dubois, SMM; Payne, MC; Mostofi, AA, " Electronic transport calculations in the ONETEP code: Implementation and applications", COMPUTER PHYSICS COMMUNICATIONS, Vol 193, Page 78-88. (Details and Link to paper) [Cited 3 times]

  • 2015 Lowe, BM; Skylaris, CK; Green, NG, " Acid-base dissociation mechanisms and energetics at the silica-water interface: An activationless process", JOURNAL OF COLLOID AND INTERFACE SCIENCE, Vol 451, Page 231-244. (Details and Link to paper) [Cited 7 times]

  • 2015 Zhang, YJ; Liu, ZH; Liu, GD; Ma, XQ, " Half-metallic fully compensated ferrimagnetism in C1(b)-type half Heusler compounds Mn2Si1-xGex", JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol 387, Page 67-71. (Details and Link to paper) [Cited 5 times]

  • 2015 Dong, XY; Jing, Q; Shi, YJ; Yang, ZH; Pan, SL; Poeppelmeier, KR; Young, J; Rondinelli, JM, " Pb2Ba3(BO3)(3)Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 29, Page 9417-9422. (Details and Link to paper) [Cited 40 times]

  • 2015 Friedrich, A; Winkler, B; Morgenroth, W; Perlov, A; Milman, V, " Pressure-induced spin collapse of octahedrally coordinated Mn3+ in the tetragonal hydrogarnet henritermierite Ca3Mn2[SiO4](2)[O4H4]", PHYSICAL REVIEW B, Vol 92, Issue 1, Article No. 14117. (Details and Link to paper)

  • 2015 Zhao, ZY; Yang, W; Yang, PZ, " Electronic structure and optical properties of B/P-doped amorphous Si calculated by first-principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 638, Page 59-66. (Details and Link to paper)

  • 2015 Lu, JS; Kong, XQ; Terskikh, V; Wu, G, " Solid-State O-17 NMR of Oxygen-Nitrogen Singly Bonded Compounds: Hydroxylammonium Chloride and Sodium Trioxodinitrate (Angeli's Salt)", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 29, Page 8133-8138. (Details and Link to paper) [Cited 2 times]

  • 2015 Bukas, VJ; Mitra, S; Meyer, J; Reuter, K, " Fingerprints of energy dissipation for exothermic surface chemical reactions: O-2 on Pd(100)", JOURNAL OF CHEMICAL PHYSICS, Vol 143, Issue 3, Article No. 34705. (Details and Link to paper) [Cited 6 times]

  • 2015 Rittmeyer, SP; Meyer, J; Juaristi, JI; Reuter, K, " Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation", PHYSICAL REVIEW LETTERS, Vol 115, Issue 4, Article No. 46102. (Details and Link to paper) [Cited 14 times]

  • 2015 Zhang, SS; Zhao, ZY; Yang, PZ, " Analysis of electronic structure and optical properties of N-doped SiO2 based on DFT calculations", MODERN PHYSICS LETTERS B, Vol 29, Issue 19, Article No. 1550100. (Details and Link to paper)

  • 2015 Liu, QJ; Liu, FS; Liu, ZT, " Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO2", CHEMICAL PHYSICS LETTERS, Vol 633, Page 181-185. (Details and Link to paper) [Cited 3 times]

  • 2015 Andriyevsky, B; Kurlyak, VY; Stadnyk, VY; Romanyuk, MO; Patryn, A, " Electronic band structure and optical properties of ferroelectric TGS, TGSe and TGFB crystals", MATERIALS CHEMISTRY AND PHYSICS, Vol 162, Page 787-793. (Details and Link to paper)

  • 2015 Vitale, G; Guzman, H; Frauwallner, ML; Scott, CE; Pereira-Almao, P, " Synthesis of nanocrystalline molybdenum carbide materials and their characterization", CATALYSIS TODAY, Vol 250, Page 123-133. (Details and Link to paper) [Cited 8 times]

  • 2015 Yu, HW; Wu, HP; Jing, Q; Yang, ZH; Haasyamani, PS; Pan, SL, " Polar Polymorphism: alpha-, beta-, and gamma-Pb2Ba4Zn4B14O31 Synthesis, Characterization, and Nonlinear Optical Properties", CHEMISTRY OF MATERIALS, Vol 27, Issue 13, Page 4779-4788. (Details and Link to paper) [Cited 14 times]

  • 2015 Ma, WJ; Ke, CB; Zhou, MB; Liang, SB; Zhang, XP, " PHASE-FIELD CRYSTAL SIMULATION ON EVOLUTION AND GROWTH KINETICS OF KIRKENDALL VOIDS IN INTERFACE AND INTERMETALLIC COMPOUND LAYER IN Sn/Cu SOLDERING SYSTEM", ACTA METALLURGICA SINICA, Vol 51, Issue 7, Page 873-882. (Details) [Cited 2 times]

  • 2015 Faucher, A; Terskikh, VV; Wasylishen, RE, " Spin-Spin Coupling between Quadrupolar Nuclei in Solids: B-11-As-75 Spin Pairs in Lewis Acid-Base Adducts", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 27, Page 6949-6960. (Details and Link to paper)

  • 2015 Blobner, F; Abufager, PN; Han, R; Bauer, J; Duncan, DA; Maurer, RJ; Reuter, K; Feulner, P; Allegretti, F, " Thiolate-Bonded Self-Assembled Mono layers on Ni(111): Bonding Strength, Structure, and Stability", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 27, Page 15455-15468. (Details and Link to paper) [Cited 5 times]

  • 2015 Monteiro, PMS; Baker, PJ; Hine, NDM; Steinke, NJ; Ionescu, A; Cooper, JFK; Barnes, CHW; Kinane, CJ; Salman, Z; Wildes, AR; Prokscha, T; Langridge, S, " Elevated Curie temperature and half-metallicity in the ferromagnetic semiconductor LaxEu1-xO", PHYSICAL REVIEW B, Vol 92, Issue 4, Article No. 45202. (Details and Link to paper) [Cited 2 times]

  • 2015 Fischer, M; Delgado, MR; Arean, CO; Duran, CO, " CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA", THEORETICAL CHEMISTRY ACCOUNTS, Vol 134, Issue 7, Article No. 91. (Details and Link to paper) [Cited 3 times]

  • 2015 Bove, LE; Gaal, R; Raza, Z; Ludl, AA; Klotz, S; Saitta, AM; Goncharov, AF; Gillet, P, " Effect of salt on the H-bond symmetrization in ice", AMERICA, Vol 112, Issue 27, Page 8216-8220. (Details and Link to paper) [Cited 8 times]

  • 2015 Friederichs, RJ; Chappell, HF; Shepherd, DV; Best, SM, " Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite", JOURNAL OF THE ROYAL SOCIETY INTERFACE, Vol 12, Issue 108, Article No. 20150190. (Details and Link to paper) [Cited 2 times]

  • 2015 Gong, PF; Luo, SY; Kang, L; Jiang, XG; Xu, J; Zhang, GC; Lin, ZS; Wu, YC; Chen, CT, " K5Mo4O14F: A Novel Fluorinated Polyoxomolybdate and Its Structural Stability", INORGANIC CHEMISTRY, Vol 54, Issue 13, Page 6066-6068. (Details and Link to paper)

  • 2015 Song, EH; Ye, S; Liu, TH; Du, PP; Si, R; Jing, XP; Ding, S; Peng, MY; Zhang, QY; Wondraczek, L, " Tailored Near-Infrared Photoemission in Fluoride Perovskites through Activator Aggregation and Super-Exchange between Divalent Manganese Ions", ADVANCED SCIENCE, Vol 2, Issue 7, Article No. 1500089. (Details and Link to paper) [Cited 10 times]

  • 2015 Zhang, H; Zhang, ZH; Zhao, XY; Zhang, TY; Yan, F; Shen, J, " Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation", CHINESE PHYSICS B, Vol 24, Issue 7, Article No. 73301. (Details and Link to paper)

  • 2015 Liu, LL; Yang, Y; Dong, XY; Lei, C; Han, SJ; Pan, SL, " Ba2B6O11, a Member of the BaO-B2O3 Family, Featuring a Layer Framework", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 20, Page 3328-3335. (Details and Link to paper) [Cited 4 times]

  • 2015 Yu, XG; Chen, P; Chen, XZ; Liu, Y; Yang, DR, " Ab-initio calculation study on the formation mechanism of boron-oxygen complexes in c-Si", AIP ADVANCES, Vol 5, Issue 7, Article No. 77154. (Details and Link to paper)

  • 2015 Drummond, ND; Monserrat, B; Lloyd-Williams, JH; Rios, PL; Pickard, CJ; Needs, RJ, " Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures", NATURE COMMUNICATIONS, Vol 6, Article No. 7794. (Details and Link to paper) [Cited 17 times]

  • 2015 Grzelak, A; Jaron, T; Mazej, Z; Michalowski, T; Szarek, P; Grochala, W, " Anomalous chemical shifts in X-ray photoelectron spectra of sulfur-containing compounds of silver (I) and (II)", JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, Vol 202, Page 38-45. (Details and Link to paper) [Cited 3 times]

  • 2015 Kotyrba, MR; Cuervo-Reyes, E; Nesper, R, " Crystal and Electronic Structure of Y5Al3C4", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 8-9, Page 1521-1526. (Details and Link to paper)

  • 2015 Zhang, X; Yu, TT; Li, CL; Wang, SP; Tao, XT, " Synthesis and Crystal Structures of the Calcium Silicon Phosphides Ca2Si2P4, Ca3Si8P14 and Ca3Si2P4", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 8-9, Page 1545-1549. (Details and Link to paper)

  • 2015 Makhotkina, O; Lieffrig, J; Jeannin, O; Fourmigue, M; Aubert, E; Espinosa, E, " Cocrystal or Salt: Solid State-Controlled Iodine Shift in Crystalline Halogen-Bonded Systems", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 7, Page 3464-3473. (Details and Link to paper) [Cited 10 times]

  • 2015 Azzopardi, KM; Brincat, JP; Grima, JN; Gatt, R, " Advances in the study of the deformation mechanism of stishovite", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 252, Issue 7, Page 1486-1491. (Details and Link to paper)

  • 2015 Kwon, KD; Refson, K; Sposito, G, " Transition metal incorporation into mackinawite (tetragonal FeS)", AMERICAN MINERALOGIST, Vol 100, Issue 7, Page 1509-1517. (Details)

  • 2015 Han, C; Zhang, CL; Liu, XL; Huang, H; Zhuang, SY; Han, PD; Wu, XL, " Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study", JOURNAL OF MOLECULAR MODELING, Vol 21, Issue 7, Article No. 181. (Details and Link to paper) [Cited 2 times]

  • 2015 Han, YX; Yang, CL; Wang, LZ; Wang, MS; Ma, XG, " Novel optical properties of gamma-Si3N4 with B dopant", MATERIALS CHEMISTRY AND PHYSICS, Vol 161, Page 170-174. (Details and Link to paper)

  • 2015 Hu, J; Shi, LW; Qin, Y; Jin, F; Duan, YF; Qiu, L; Chen, L, " Phase transitions, band structures, elastic and lattice dynamic properties of CdSnV2 (V=P, As, Sb) under pressure from first principles", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 35, Page 149-161. (Details and Link to paper) [Cited 2 times]

  • 2015 Feng, A; Zhang, ZJ; Zhu, LL; Mao, RH; Zhao, JT, " The electronic structure and luminescence properties of Ce3+ doped Sr-10[(PO4)(5.5)(BO4)(0.5)]BO2 under UV/VUV and X-ray excitation", OPTICAL MATERIALS, Vol 45, Page 13-21. (Details and Link to paper)

  • 2015 Wang, QL; Yan, TT; Wang, K; Zhu, HY; Cui, QL; Zou, B, " Pressure-induced reversible phase transition in thiourea dioxide crystal", JOURNAL OF CHEMICAL PHYSICS, Vol 142, Issue 24, Article No. 244701. (Details and Link to paper) [Cited 4 times]

  • 2015 Yang, LM; Dornfeld, M; Hui, PM; Frauenheim, T; Ganz, E, " Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared", JOURNAL OF CHEMICAL PHYSICS, Vol 142, Issue 24, Article No. 244706. (Details and Link to paper)

  • 2015 Jakobsen, HJ; Bildsoe, H; Brorson, M; Wu, G; Gor'kov, PL; Gan, ZH; Hung, I, " High-Field O-17 MAS NMR Reveals (1)J(O-17-I-127) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 25, Page 14434-14442. (Details and Link to paper)

  • 2015 Engel, EA; Monserrat, B; Needs, RJ, " Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice", PHYSICAL REVIEW X, Vol 5, Issue 2, Article No. 21033. (Details and Link to paper) [Cited 17 times]

  • 2015 Ruiz-Fuertes, J; Winkler, B; Bernert, T; Bayarjargal, L; Morgenroth, W; Koch-Muller, M; Refson, K; Milman, V; Tamura, N, " Ferroelectric soft mode of polar ZnTiO3 investigated by Raman spectroscopy at high pressure", PHYSICAL REVIEW B, Vol 91, Issue 21, Article No. 214110. (Details and Link to paper)

  • 2015 Ramos, P; Papadakis, M; Pavanello, M, " Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 119, Issue 24, Page 7541-7557. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhang, J; Xia, YG; Zhang, L; Jiao, XL; Chen, DR, " Insight into the Segregation Phenomenon in Metal-Cation-Doped Aluminum Sol during the Drying Process with NO3- as Counterions", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 24, Page 13915-13921. (Details and Link to paper)

  • 2015 Li, J; Yoshizawa, K, " Mechanistic aspects in the direct synthesis of hydrogen peroxide on PdAu catalyst from first principles", CATALYSIS TODAY, Vol 248, Page 142-148. (Details and Link to paper) [Cited 7 times]

  • 2015 Rubel, MHK; Takei, T; Kumada, N; Ali, MM; Miura, A; Tadanaga, K; Oka, K; Azuma, M; Magomae, E; Moriyoshi, C; Kuroiwa, Y, " Hydrothermal synthesis of a new Bi-based (Ba0.82K0.18)(Bi0.53Pb0.47)O-3 superconductor", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 634, Page 208-214. (Details and Link to paper) [Cited 4 times]

  • 2015 Lee, CH; Cruz-Silva, E; Calderin, L; Nguyen, MAT; Hollander, MJ; Bersch, B; Mallouk, TE; Robinson, JA, " Tungsten Ditelluride: a layered semimetal", SCIENTIFIC REPORTS, Vol 5, Article No. 10013. (Details and Link to paper) [Cited 30 times]

  • 2015 Dervisoglu, R; Middlemiss, DS; Blanc, F; Lee, YL; Morgan, D; Grey, CP, " Joint Experimental and Computational O-17 and H-1 Solid State NMR Study of Ba2In2O4(OH)(2) Structure and Dynamics", CHEMISTRY OF MATERIALS, Vol 27, Issue 11, Page 3861-3873. (Details and Link to paper) [Cited 7 times]

  • 2015 Mujica, A; Pickard, CJ; Needs, RJ, " Low-energy tetrahedral polymorphs of carbon, silicon, and germanium", PHYSICAL REVIEW B, Vol 91, Issue 21, Article No. 214104. (Details and Link to paper) [Cited 15 times]

  • 2015 Ma, YD; Li, X; Kou, LZ; Yan, BH; Niu, CW; Dai, Y; Heine, T, " Two-dimensional inversion-asymmetric topological insulators in functionalized III-Bi bilayers", PHYSICAL REVIEW B, Vol 91, Issue 23, Article No. 235306. (Details and Link to paper) [Cited 23 times]

  • 2015 Goncharov, AF; Holtgrewe, N; Qian, GR; Hu, CH; Oganov, AR; Somayazulu, M; Stavrou, E; Pickard, CJ; Berlie, A; Yen, F; Mahmood, M; Lobanov, SS; Konopkova, Z; Prakapenka, VB, " Backbone NxH compounds at high pressures", JOURNAL OF CHEMICAL PHYSICS, Vol 142, Issue 21, Article No. 214308. (Details and Link to paper) [Cited 6 times]

  • 2015 Babuka, T; Kityk, IV; Parasyuk, OV; Myronchuk, G; Khyzhun, OY; Fedorchuk, AO; Makowska-Janusik, M, " Origin of electronic properties of PbGa2Se4 crystal: Experimental and theoretical investigations", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 633, Page 415-423. (Details and Link to paper) [Cited 4 times]

  • 2015 Dreger, ZA; Tao, YC; Averkiev, BB; Gupta, YM; Klapotke, TM, " High-Pressure Stability of Energetic Crystal of Dihydroxylammonium 5,5 '-Bistetrazole-1,1 '-diolate: Raman Spectroscopy and DFT Calculations", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 119, Issue 22, Page 6836-6847. (Details and Link to paper) [Cited 15 times]

  • 2015 Luczynska, K; Druzbicki, K; Lyczko, K; Dobrowolski, JC, " Experimental (X-ray, C-13 CP/MAS NMR, IR, RS, INS, THz) and Solid-State DFT Study on (1:1) Co-Crystal of Bromanilic Acid and 2,6-Dimethylpyrazine", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 119, Issue 22, Page 6852-6872. (Details and Link to paper) [Cited 5 times]

  • 2015 Zhao, Y; Hu, LF; Gao, SP; Liao, MY; Sang, LW; Wu, LM, " One-Step Self-Assembly Fabrication of High Quality NixMg1-xO Bowl-Shaped Array Film and Its Enhanced Photocurrent by Mg,(2+) Doping", ADVANCED FUNCTIONAL MATERIALS, Vol 25, Issue 21, Page 3256-3263. (Details and Link to paper) [Cited 3 times]

  • 2015 Lyle, MJ; Pickard, CJ; Needs, RJ, " Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures", AMERICA, Vol 112, Issue 22, Page 6898-6901. (Details and Link to paper) [Cited 4 times]

  • 2015 Greathouse, JA; Geatches, DL; Pike, DQ; Greenwell, HC; Johnston, CT; Wilcox, J; Cygan, RT, " METHYLENE BLUE ADSORPTION ON THE BASAL SURFACES OF KAOLINITE: STRUCTURE AND THERMODYNAMICS FROM QUANTUM AND CLASSICAL MOLECULAR SIMULATION", CLAYS AND CLAY MINERALS, Vol 63, Issue 3-4, Page 185-198. (Details and Link to paper) [Cited 3 times]

  • 2015 Chen, PY; Zhang, L; Zhu, SG; Cheng, GB, " Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature", DEFENCE TECHNOLOGY, Vol 11, Issue 2, Page 132-139. (Details and Link to paper)

  • 2015 Kormanyos, A; Burkard, G; Gmitra, M; Fabian, J; Zolyomi, V; Drummond, ND; Fal'ko, V, " k.p theory for two-dimensional transition metal dichalcogenide semiconductors", 2D MATERIALS, Vol 2, Issue 2, Article No. 22001. (Details and Link to paper) [Cited 83 times]

  • 2015 Luo, XN; Dong, C; Liu, SK; Zhang, ZP; Li, AL; Yang, LH; Li, XC, " Low-temperature physical properties and electronic structures of Ni3Sb, Ni5Sb2, NiSb2, and NiSb", CHINESE PHYSICS B, Vol 24, Issue 6, Article No. 67201. (Details and Link to paper) [Cited 2 times]

  • 2015 Xu, N; Li, JF; Huang, BL; Wang, BL, " Low-temperature phase transformation from nanotube to sp(3) superhard carbon phase", CHINESE PHYSICS B, Vol 24, Issue 6, Article No. 66102. (Details and Link to paper)

  • 2015 Rapp, L; Haberl, B; Pickard, CJ; Bradby, JE; Gamaly, EG; Williams, JS; Rode, AV, " Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion", NATURE COMMUNICATIONS, Vol 6, Article No. 7555. (Details and Link to paper) [Cited 23 times]

  • 2015 Gao, WH; Wu, K; Lai, KR; Yang, ZH; Pan, SL, " Ba(2)In(2)Q(5) (Q = S, Se): Synthesis, Crystal Structures, Electronic Structures, and Optical Properties", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 7, Page 1329-1333. (Details and Link to paper)

  • 2015 Sun, LM; Xiang, L; Zhao, X; Jia, CJ; Yang, J; Jin, Z; Cheng, XF; Fan, WL, " Enhanced Visible-Light Photocatalytic Activity of BiOI/BiOCl Heterojunctions: Key Role of Crystal Facet Combination", ACS CATALYSIS, Vol 5, Issue 6, Page 3540-3551. (Details and Link to paper) [Cited 46 times]

  • 2015 Druzbicki, K; Mielcarek, J; Kiwilsza, A; Toupet, L; Collet, E; Pajzderska, A; Wasicki, J, " Computationally Assisted (Solid-State Density Functional Theory) Structural (X-ray) and Vibrational Spectroscopy (FT-IR, FT-RS, TDs-THz) Characterization of the Cardiovascular Drug Lacidipine", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 6, Page 2817-2830. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhou, Y; Guo, F; Hughes, CE; Browne, DL; Peskett, TR; Harris, KDM, " Discovery of New Metastable Polymorphs in a Family of Urea Co-Crystals by Solid-State Mechanochemistry", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 6, Page 2901-2907. (Details and Link to paper) [Cited 7 times]

  • 2015 Cepeda, J; Perez-Yanez, S; Beobide, G; Castillo, O; Garcia, JA; Luque, A, " Photoluminescence Tuning and Water Detection of Yttrium Diazinedicarboxylate Materials through Lanthanide Doping", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 16, Page 2650-2663. (Details and Link to paper) [Cited 2 times]

  • 2015 Chi, BQ; Liu, Y; Li, XW; Xu, JC; Qin, XM; Sun, C; Bai, CH; Zhao, XL, " Energetic stability, atomic and electronic structures of extended gamma-graphyne: A density functional study", JOURNAL OF MOLECULAR MODELING, Vol 21, Issue 6, Article No. 154. (Details and Link to paper)

  • 2015 Gueneau, C; Fleche, JL, " Thermodynamic assessment of the cesium-oxygen system by coupling density functional theory and CALPHAD approaches", CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, Vol 49, Page 67-78. (Details and Link to paper)

  • 2015 Lin, RG, " A new zinc(II) coordination compound of meta-aminobenzoate and 4,4 '-bipyridine with broad-band photoluminescence emission", INORGANICA CHIMICA ACTA, Vol 432, Page 46-49. (Details and Link to paper)

  • 2015 Dong, X; Hu, M; He, JL; Tian, YJ; Wang, HT, " A new phase from compression of carbon nanotubes with anisotropic Dirac fermions", SCIENTIFIC REPORTS, Vol 5, Article No. 10713. (Details and Link to paper) [Cited 2 times]

  • 2015 Latosinska, JN; Latosinska, M; Seliger, J; Zagar, V; Burchardt, DV; Derwich, K, " Unusual case of desmotropy. Combined spectroscopy (H-1-N-14 NQDR) and quantum chemistry (periodic hybrid DFT/QTAIM and Hirshfeld surface-based) study of solid dacarbazine (anti-neoplastic)", SOLID STATE NUCLEAR MAGNETIC RESONANCE Page 13-24. (Details and Link to paper)

  • 2015 Eurich, NC; Bristowe, PD, " Segregation of alloying elements to intrinsic and extrinsic stacking faults in gamma'-Ni3Al via first principles calculations", SCRIPTA MATERIALIA, Vol 102, Page 87-90. (Details and Link to paper) [Cited 3 times]

  • 2015 Sun, C; Liu, Y; Xu, JC; Chi, BQ; Bai, CH; Liu, YF; Li, SJ; Zhao, XL; Li, XW, " Density functional study of alpha-graphyne derivatives: Energetic stability, atomic and electronic structure", PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol 70, Page 190-197. (Details and Link to paper) [Cited 5 times]

  • 2015 Geng, L; Meng, CY; Wang, MM; Dai, K; Lin, CS; Cheng, WD, " Synthesis and crystal structure of a novel layered barium antimonate Ba2Sb7O13(OH) with mixed-valence antimony", SOLID STATE SCIENCES, Vol 44, Page 27-31. (Details and Link to paper)

  • 2015 Jin, CG; Huang, LX; Yang, JS; Wan, MJ; Li, Z; Cao, QL; Huang, DH; Shao, JX; Wang, FH, " Relationship between structure and cleavage behavior in the nonlinear optical crystal MnTeMoO6", JOURNAL OF CRYSTAL GROWTH, Vol 419, Page 25-30. (Details and Link to paper) [Cited 2 times]

  • 2015 Ruan, LW; Xu, GS; Gu, LN; Li, C; Zhu, YJ; Lu, YX, " The physical properties of Li-doped g-C3N4 monolayer sheet investigated by the first-principles", MATERIALS RESEARCH BULLETIN, Vol 66, Page 156-162. (Details and Link to paper) [Cited 7 times]

  • 2015 Wang, J; Xia, SW; Yu, LM, " Adsorption of Pb(II) on the kaolinite(001) surface in aqueous system: A DFT approach", APPLIED SURFACE SCIENCE, Vol 339, Page 28-35. (Details and Link to paper) [Cited 5 times]

  • 2015 Pons-Jimenez, M; Cisneros-Devora, R; Gomez-Balderas, R; Cartas-Rosado, R; Oviedo-Roa, R; Beltran, HI; Buenrostro-Gonzalez, E; Garcia-Martinez, J; Zamudio-Rivera, LS; Martinez-Magadan, JM, " Supramolecular pairing among heteroaromatic compounds and the cationic surfactant C(12)TAC", FUEL, Vol 149, Page 174-183. (Details and Link to paper) [Cited 3 times]

  • 2015 Li, SM; Zhao, HZ; Li, DD; Jin, SF; Gu, L, " Synthesis and thermoelectric properties of half-Heusler alloy YNiBi", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 20, Article No. 205101. (Details and Link to paper) [Cited 2 times]

  • 2015 Wang, YC; Lv, J; Zhu, L; Lu, SH; Yin, KT; Li, Q; Wang, H; Zhang, LJ; Ma, YM, " Materials discovery via CALYPSO methodology", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 20, Article No. 203203. (Details and Link to paper) [Cited 14 times]

  • 2015 Roy, T; Gruner, ME; Entel, P; Chakrabarti, A, " Effect of substitution on elastic stability, electronic structure and magnetic property of Ni-Mn based Heusler alloys: An ab initio comparison", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 632, Page 822-829. (Details and Link to paper) [Cited 7 times]

  • 2015 Latosinska, JN; Latosinska, M; Tomczak, MA; Medycki, W, " Conformational Stability and Thermal Pathways of Relaxation in Triclosan (Antibacterial/Excipient/Contaminant) in Solid-State: Combined Spectroscopic (H-1 NMR) and Computational (Periodic DFT) Study", JOURNAL OF PHYSICAL CHEMISTRY A, Vol 119, Issue 20, Page 4864-4874. (Details and Link to paper)

  • 2015 Camacho, PS; Arachchige, KSA; Slawin, AMZ; Green, TFG; Yates, JR; Dawson, DM; Woollins, JD; Ashbrook, SE, " Unusual Intermolecular "Through-Space" J Couplings in P-Se Heterocycles", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 19, Page 6172-6175. (Details and Link to paper) [Cited 5 times]

  • 2015 Staiger, M; Gillen, R; Scheuschner, N; Ochedowski, O; Kampmann, F; Schleberger, M; Thomsen, C; Maultzsch, J, " Splitting of monolayer out-of-plane A '(1) Raman mode in few-layer WS2", PHYSICAL REVIEW B, Vol 91, Issue 19, Article No. 195419. (Details and Link to paper) [Cited 11 times]

  • 2015 Liu, QJ; Ran, Z; Liu, FS; Liu, ZT, " Phase transitions and mechanical stability of TiO2 polymorphs under high pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 631, Page 192-201. (Details and Link to paper) [Cited 10 times]

  • 2015 Papulovskiy, E; Khabibulin, DF; Terskikh, VV; Paukshtis, EA; Bondareva, VM; Shubin, AA; Andreev, AS; Lapina, O, " Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 19, Page 10400-10411. (Details and Link to paper) [Cited 2 times]

  • 2015 Rimmer, LHN; Dove, MT, " Simulation study of negative thermal expansion in yttrium tungstate Y2W3O12", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 18, Article No. 185401. (Details and Link to paper) [Cited 4 times]

  • 2015 Xu, J; Terskikh, VV; Chu, YY; Zheng, AM; Huang, YN, " Mapping Out Chemically Similar, Crystallographically Nonequivalent Hydrogen Sites in Metal-Organic Frameworks by H-1 Solid-State NMR Spectroscopy", CHEMISTRY OF MATERIALS, Vol 27, Issue 9, Page 3306-3316. (Details and Link to paper) [Cited 10 times]

  • 2015 Jing, Q; Dong, XY; Chen, XL; Yang, ZH; Pan, SL; Lei, C, " The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)", CHEMICAL PHYSICS, Vol 453, Page 42-46. (Details and Link to paper) [Cited 5 times]

  • 2015 Baias, M; Lesage, A; Aguado, S; Canivet, J; Moizan-Basle, V; Audebrand, N; Farrusseng, D; Emsley, L, " Superstructure of a Substituted Zeolitic Imidazolate Metal-Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 20, Page 5971-5976. (Details and Link to paper) [Cited 12 times]

  • 2015 Zhou, P; Wu, GX; Zuo, CY; Li, L; Zheng, Z; Zhang, WB; Pan, GB; Wang, F, " Study on electronic structures and mechanical properties of new predicted orthorhombic Mg2SiO4 under high pressure", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 630, Page 11-22. (Details and Link to paper)

  • 2015 Al-Zahrani, HYS; Pal, J; Migliorato, MA; Tse, G; Yu, DP, " Piezoelectric field enhancement in III-V core-shell nanowires", NANO ENERGY, Vol 14, Page 382-391. (Details and Link to paper) [Cited 12 times]

  • 2015 Zahedi, E, " Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study", SUPERLATTICES AND MICROSTRUCTURES, Vol 81, Page 49-63. (Details and Link to paper) [Cited 7 times]

  • 2015 Rajeswarapalanichamy, R; Santhosh, M; Sudhapriyanga, G; Kanagaprabha, S; Iyakutti, K, " Structural Stability, Electronic Structure and Mechanical Properties of Li-N-H System", ACTA METALLURGICA SINICA-ENGLISH LETTERS, Vol 28, Issue 5, Page 550-558. (Details and Link to paper)

  • 2015 Berzins, A; Skarbulis, E; Actins, A, " Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates", CRYSTAL GROWTH & DESIGN, Vol 15, Issue 5, Page 2337-2351. (Details and Link to paper) [Cited 5 times]

  • 2015 Sovago, I; Bond, AD, " Expanding the structural landscape of niclosamide: a high Z ' polymorph, two new solvates and monohydrate H-A", ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, Vol 71, Page 394-U147. (Details and Link to paper)

  • 2015 Fischer, M; Bell, RG, " A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34", ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, Vol 230, Issue 5, Page 311-323. (Details and Link to paper)

  • 2015 Fischer, M, " Structure and bonding of water molecules in zeolite hosts: Benchmarking plane-wave DFT against crystal structure data", ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, Vol 230, Issue 5, Page 325-336. (Details and Link to paper) [Cited 5 times]

  • 2015 Qi, ST; Zhang, CH; Chen, B; Shen, J; Chen, NX, " First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy", JOURNAL OF SOLID STATE CHEMISTRY, Vol 225, Page 8-12. (Details and Link to paper) [Cited 3 times]

  • 2015 Rademacher, N; Bayarjargal, L; Morgenroth, W; Bauer, JD; Milman, V; Winkler, B, " Study of the reaction products of SF6 and C in the laser heated diamond anvil cell by pair distribution function analysis and micro-Raman spectroscopy", JOURNAL OF SOLID STATE CHEMISTRY, Vol 225, Page 141-148. (Details and Link to paper) [Cited 2 times]

  • 2015 Alkorta, I; Elguero, J; Perez-Torralba, M; Lopez, C; Claramunt, RM, " A theoretical and experimental study of the NMR spectra of 4,5,6,7-tetrafluorobenzazoles with special stress on PCM calculations of chemical shifts", MAGNETIC RESONANCE IN CHEMISTRY, Vol 53, Issue 5, Page 353-362. (Details and Link to paper) [Cited 2 times]

  • 2015 Maeda, T; Wada, T, " First-principles study of electronic structure of CuSbS2 and CuSbSe2 photovoltaic semiconductors", THIN SOLID FILMS, Vol 582, Page 401-407. (Details and Link to paper) [Cited 6 times]

  • 2015 Nakano, H; Yuasa, M; Miyamoto, H; Miyazawa, N; Mabuchi, M, " Extraordinary diffusion in Co/Cu grain boundaries", SCRIPTA MATERIALIA, Vol 101, Page 52-55. (Details and Link to paper)

  • 2015 Rademacher, N; Friedrich, A; Morgenroth, W; Bayarjargal, L; Milman, V; Winkler, B, " High-pressure phases of SF6 up to 32 GPa from X-ray diffraction and Raman spectroscopy", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 80, Page 11-21. (Details and Link to paper)

  • 2015 Bradley, MK; Woodruff, DP; Robinson, J; Sheppard, DC; Hentz, A, " Adsorbate-induced surface stress, surface strain and surface reconstruction: CH3S on Cu(100) and Cu(111)", SURFACE SCIENCE, Vol 635, Page 27-36. (Details and Link to paper) [Cited 2 times]

  • 2015 Yu, WZ; Gao, SP, " Effect of configuration and biaxial strain to electronic structure of half-fluorinated graphene", SURFACE SCIENCE, Vol 635, Page 78-84. (Details and Link to paper) [Cited 4 times]

  • 2015 Porter, DG; Cemal, E; Voneshen, DJ; Refson, K; Gutmann, MJ; Bombardi, A; Boothroyd, AT; Krzton-Maziopa, A; Pomjakushina, E; Conder, K; Goff, JP, " Two-dimensional Cs-vacancy superstructure in iron-based superconductor Cs0.8Fe1.6Se2", PHYSICAL REVIEW B, Vol 91, Issue 14, Article No. 144114. (Details and Link to paper) [Cited 4 times]

  • 2015 Guo, Y; Liu, D; Robertson, J, " Chalcogen vacancies in monolayer transition metal dichalcogenides and Fermi level pinning at contacts", APPLIED PHYSICS LETTERS, Vol 106, Issue 17, Article No. 173106. (Details and Link to paper) [Cited 17 times]

  • 2015 Halasz, I; Senderov, E; Olson, DH; Liang, JJ, " Further Search for Hydroxyl Nests in Acid Dealuminated Zeolite Y", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 16, Page 8619-8625. (Details and Link to paper) [Cited 3 times]

  • 2015 Abudoureheman, M; Wang, L; Zhang, XM; Yu, HW; Yang, ZH; Lei, C; Han, J; Pan, SL, " Pb7O(OH)(3)(CO3)(3)(BO3): First Mixed Borate and Carbonate Nonlinear Optical Material Exhibiting Large Second-Harmonic Generation Response", INORGANIC CHEMISTRY, Vol 54, Issue 8, Page 4138-4142. (Details and Link to paper) [Cited 17 times]

  • 2015 Poopanya, P, " First-principles study of electronic structures and thermoelectric properties of 2H-CuAlO2", PHYSICS LETTERS A, Vol 379, Issue 9, Page 853-856. (Details and Link to paper) [Cited 3 times]

  • 2015 Qin, XM; Liu, Y; Li, XW; Xu, JC; Chi, BQ; Zhai, D; Zhao, XL, " Origin of Dirac Cones in SiC Silagraphene: A Combined Density Functional and Tight-Binding Study", Journal of Physical Chemistry Letters, Vol 6, Issue 8, Page 1333-1339. (Details and Link to paper) [Cited 8 times]

  • 2015 Errea, I; Calandra, M; Pickard, CJ; Nelson, J; Needs, RJ; Li, YW; Liu, HY; Zhang, YW; Ma, YM; Mauri, F, " High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor", PHYSICAL REVIEW LETTERS, Vol 114, Issue 15, Article No. 157004. (Details and Link to paper) [Cited 78 times]

  • 2015 Huang, YH; Zhang, ZQ; Ma, F; Chu, PK; Dong, CP; Wei, XM, " First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes", COMPUTATIONAL MATERIALS SCIENCE, Vol 101, Page 1-7. (Details and Link to paper) [Cited 7 times]

  • 2015 He, HY; Xie, ZC; Li, QQ; Niu, HB, " On the possibility of p-type doping of SnO2 with Mg: A first-principles study", COMPUTATIONAL MATERIALS SCIENCE, Vol 101, Page 62-65. (Details and Link to paper)

  • 2015 Liu, QJ; Liu, FS; Liu, ZT, " Effects of different concentration S-doping on the structural stability and electronic structures of delafossite CuAlO2", COMPUTATIONAL MATERIALS SCIENCE, Vol 101, Page 152-155. (Details and Link to paper) [Cited 3 times]

  • 2015 Zahedi, E; Xiao, B, " DFT study of structural, elastic properties and thermodynamic parameters of Bi2S3 under hydrostatic pressures", COMPUTATIONAL MATERIALS SCIENCE, Vol 101, Page 301-312. (Details and Link to paper)

  • 2015 Romao, CP; Perras, FA; Werner-Zwanziger, U; Lussier, JA; Miller, KJ; Calahoo, CM; Zwanziger, JW; Bieringer, M; Marinkovic, BA; Bryce, DL; White, MA, " Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Reveals Origins of Thermoelastic Properties", CHEMISTRY OF MATERIALS, Vol 27, Issue 7, Page 2633-2646. (Details and Link to paper) [Cited 15 times]

  • 2015 Budd, LE; Ibberson, RM; Marshall, WG; Parsons, S, " The effect of temperature and pressure on the crystal structure of piperidine", CHEMISTRY CENTRAL JOURNAL, Vol 9,. (Details and Link to paper)

  • 2015 Mali, G; Trebosc, J; Martineau, C; Mazaj, M, " Structural Study of Mg-Based Metal-Organic Frameworks by X-ray Diffraction, H-1, C-13, and Mg-25 Solid-State NMR Spectroscopy, and First-Principles Calculations", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 14, Page 7831-7841. (Details and Link to paper) [Cited 5 times]

  • 2015 Chen, JH; Liu, EK; Li, Y; Qi, X; Liu, GD; Luo, HZ; Wang, WH; Wu, GH, " First-principles investigations on tetragonal distortion, electronic structure, magnetism, and phonon dispersion of Ga2XCr (X = Mn, Fe, Co, Ni, Cu) Heusler alloys", ACTA PHYSICA SINICA, Vol 64, Issue 7, Article No. 77104. (Details and Link to paper) [Cited 2 times]

  • 2015 Lu, ND; Li, L; Sun, PX; Wang, M; Liu, Q; Lv, HB; Long, SB; Banerjee, W; Liu, M, " Carrier-transport-path-induced switching parameter fluctuation in oxide-based resistive switching memory", MATERIALS RESEARCH EXPRESS, Vol 2, Issue 4, Article No. 46304. (Details and Link to paper) [Cited 3 times]

  • 2015 Xu, N; Li, JF; Huang, BL; Wang, BL; Wang, XL, " Ab initio models for polycrystalline diamond constructed from cold compressed disordered graphite", MATERIALS RESEARCH EXPRESS, Vol 2, Issue 4, Article No. 45601. (Details and Link to paper)

  • 2015 Matsuda, S; Kikuchi, E; Yamane, Y; Okazaki, Y; Yamazaki, S, " Channel length dependence of field-effect mobility of c-axis-aligned crystalline In-Ga-Zn-O field-effect transistors", JAPANESE JOURNAL OF APPLIED PHYSICS, Vol 54, Issue 4, Article No. 41103. (Details and Link to paper)

  • 2015 Sjastad, AO; Andersen, NH; Vajeeston, P; Karthikeyan, J; Arstad, B; Karlsson, A; Fjellvag, H, " On the Thermal Stability and Structures of Layered Double Hydroxides Mg1-xAlx(OH)(2)(NO3)(x)center dot mH(2)O (0.18 <= x <= 0.38)", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 10, Page 1775-1788. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhao, HJ, " Synthesis, Crystal and Electronic Structure, and Optical Property of the Quaternary Selenide: La3Sb0.33SiSe7", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 5, Page 917-921. (Details and Link to paper)

  • 2015 Zhang, XY; Li, DN; Yang, ZH; Wu, HP; Pan, SL, " Synthesis Crystal Structure. and Proserties of he Sodium Molybdate Fluoride Na3MoO4F", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 5, Page 922-926. (Details and Link to paper)

  • 2015 Baddour-Hadjean, R; Smirnov, MB; Kazimirov, VY; Smirnov, KS; Pereira-Ramos, JP, " The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study", JOURNAL OF RAMAN SPECTROSCOPY, Vol 46, Issue 4, Page 406-412. (Details and Link to paper) [Cited 5 times]

  • 2015 Kong, XQ; Tang, A; Wang, RY; Ye, E; Terskikh, V; Wu, G, " Are the amide bonds in N-acyl imidazoles twisted? A combined solid-state O-17 NMR, crystallographic, and computational study", CANADIAN JOURNAL OF CHEMISTRY, Vol 93, Issue 4, Page 451-458. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, YJ; Xi, XK; Meng, FB; Wang, WH; Liu, EK; Chen, JL; Wu, GH, " The structural and magnetic properties of Fe2-xNiGa1+x Heusler alloys", PHYSICA B-CONDENSED MATTER, Vol 462, Page 93-96. (Details and Link to paper)

  • 2015 Fan, QY; Wei, Q; Chai, CC; Yan, HY; Zhang, MG; Lin, ZZ; Zhang, ZX; Zhang, JQ; Zhang, DY, " Structural, mechanical, and electronic properties of P3m1-BCN", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol 79, Page 89-96. (Details and Link to paper) [Cited 16 times]

  • 2015 Huang, W; Yang, LJ, " First-principles investigation of the electronic, mechanical, and thermodynamic properties of europium carbide", CANADIAN JOURNAL OF PHYSICS, Vol 93, Issue 4, Page 409-412. (Details and Link to paper)

  • 2015 Zhao, SG; Gong, PF; Luo, SY; Bai, L; Lin, ZS; Tang, YY; Zhou, YL; Hong, MC; Luo, JH, " Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 14, Page 4217-4221. (Details and Link to paper) [Cited 28 times]

  • 2015 Kim, G; Griffin, JM; Blanc, F; Haile, SM; Grey, CP, " Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by O-17 Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 11, Page 3867-3876. (Details and Link to paper) [Cited 11 times]

  • 2015 Tokarev, A; Avdeenkov, AV; Langmi, H; Bessarabov, DG, " Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms", INTERNATIONAL JOURNAL OF ENERGY RESEARCH, Vol 39, Issue 4, Page 524-528. (Details and Link to paper)

  • 2015 Enciso-Maldonado, L; Dyer, MS; Jones, MD; Li, M; Payne, JL; Pitcher, MJ; Omir, MK; Claridge, JB; Blanc, F; Rosseinsky, MJ, " Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO4", CHEMISTRY OF MATERIALS, Vol 27, Issue 6, Page 2074-2091. (Details and Link to paper) [Cited 9 times]

  • 2015 Li, YW; Wang, YC; Pickard, CJ; Needs, RJ; Wang, Y; Ma, YM, " Metallic Icosahedron Phase of Sodium at Terapascal Pressures", PHYSICAL REVIEW LETTERS, Vol 114, Issue 12, Article No. 125501. (Details and Link to paper) [Cited 21 times]

  • 2015 Williams, PA; Hughes, CE; Harris, KDM, " L-Lysine: Exploiting Powder X-ray Diffraction to Complete the Set of Crystal Structures of the 20 Directly Encoded Proteinogenic Amino Acids", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 13, Page 3973-3977. (Details and Link to paper) [Cited 11 times]

  • 2015 Bousige, C; Botan, A; Ulm, FJ; Pellenq, RJM; Coasne, B, " Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics", JOURNAL OF CHEMICAL PHYSICS, Vol 142, Issue 11, Article No. 114112. (Details and Link to paper) [Cited 3 times]

  • 2015 Wu, K; Su, X; Pan, SL; Yang, ZH, " Synthesis and Characterization of Mid-Infrared Transparency Compounds: Acentric BaHgS2 and Centric Ba8Hg4S5Se7", INORGANIC CHEMISTRY, Vol 54, Issue 6, Page 2772-2779. (Details and Link to paper) [Cited 12 times]

  • 2015 Chen, JS; Yu, C; Lu, H, " Phase stability, magnetism, elastic properties and hardness of binary iron nitrides from first principles", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 625, Page 224-230. (Details and Link to paper) [Cited 5 times]

  • 2015 Nelson, JR; Needs, RJ; Pickard, CJ, " Calcium peroxide from ambient to high pressures", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 10, Page 6889-6895. (Details and Link to paper) [Cited 4 times]

  • 2015 Xu, B; Tian, YJ, " Ultrahardness: Measurement and Enhancement", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 10, Page 5633-5638. (Details and Link to paper) [Cited 8 times]

  • 2015 Wang, YT; Liu, Y; Wang, G; Anwand, W; Jenkins, CA; Arenholz, E; Munnik, F; Gordan, OD; Salvan, G; Zahn, DRT; Chen, XL; Gemming, S; Helm, M; Zhou, SQ, " Carbon p Electron Ferromagnetism in Silicon Carbide", SCIENTIFIC REPORTS, Vol 5, Article No. 8999. (Details and Link to paper) [Cited 10 times]

  • 2015 Li, ZW; Kermode, JR; De Vita, A, " Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces", PHYSICAL REVIEW LETTERS, Vol 114, Issue 9, Article No. 96405. (Details and Link to paper) [Cited 29 times]

  • 2015 Zeng, HY; Zhang, MJ; Liu, BW; Ye, N; Zhao, ZY; Zheng, FK; Guo, GC; Huang, JS, " NaIn3S5, a new compound from the CaS-In2S3/NaBr system", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 624, Page 279-283. (Details and Link to paper)

  • 2015 Pickard, CJ; Needs, RJ, " Structures and stability of calcium and magnesium carbonates at mantle pressures", PHYSICAL REVIEW B, Vol 91, Issue 10, Article No. 104101. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhao, LL; Wang, XL; Yun, FF; Wang, JY; Cheng, ZX; Dou, SX; Wang, J; Snyder, GJ, " The Effects of Te2- and I- Substitutions on the Electronic Structures, Thermoelectric Performance, and Hardness in Melt-Quenched Highly Dense Cu2-xSe", ADVANCED ELECTRONIC MATERIALS, Vol 1, Issue 3, Article No. 1400015. (Details and Link to paper) [Cited 9 times]

  • 2015 Guo, SD, " Pressure-induced semiconductor-to-metal transition in Mg2Sn with the modified Becke-Johnson potential", EPL, Vol 109, Issue 5, Article No. 57002. (Details and Link to paper) [Cited 5 times]

  • 2015 Andriyevsky, B; Jaskolski, M; Stadnyk, VY; Romanyuk, MO; Kashuba, ZO; Romanyuk, MM, " Influence of uniaxial stresses on electronic and optical properties of beta-K2SO4 crystal", MATERIALS SCIENCE-POLAND, Vol 33, Issue 1, Page 11-17. (Details and Link to paper)

  • 2015 Huang, SS; Jing, Q; Han, J; Pan, SL; Wu, HP; Yang, ZH, " Three Alkali Metal Lead Orthophosphates - Syntheses, Crystal Structures and Properties of APbPO(4) (A = K, Rb, Cs)", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY Issue 9, Page 1490-1495. (Details and Link to paper)

  • 2015 Tani, J; Kido, H, " First-principles calculations of phonon and thermodynamic properties of OsSi2", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 31, Page 251-255. (Details and Link to paper)

  • 2015 Yang, J; Yang, LJ; Long, JP, " Theoretical investigation of the electronic structure, optical, elastic, hardness and thermodynamics properties of jadeite", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 31, Page 509-516. (Details and Link to paper) [Cited 2 times]

  • 2015 He, CN; Xu, L; Huang, WQ; Chen, XL; Huang, GF; Zhou, JH; Wan, H; Peng, R, " Origin of photocatalytic activity of nitrogen-doped germanium dioxide under visible light from first principles", MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, Vol 31, Page 517-524. (Details and Link to paper) [Cited 2 times]

  • 2015 Benisek, A; Dachs, E; Grodzicki, M, " First-principles investigation of the lattice vibrations in the alkali feldspar solid solution", PHYSICS AND CHEMISTRY OF MINERALS, Vol 42, Issue 3, Page 243-249. (Details and Link to paper)

  • 2015 Papadimitriou, I; Utton, C; Tsakiropoulos, P, " Ab initio investigation of the intermetallics in the Nb-Sn binary system", ACTA MATERIALIA, Vol 86, Page 23-33. (Details and Link to paper) [Cited 7 times]

  • 2015 Zhang, JD; Cheng, XL, " Theoretical investigations of structural, elastic and electronic properties of M2N3 (M = Zr, Hf, W and Re) with U2S3 structure", COMPUTATIONAL MATERIALS SCIENCE, Vol 99, Page 43-46. (Details and Link to paper)

  • 2015 Kovalenko, A; Ashcheulov, P; Guerrero, A; Heinrichova, P; Fekete, L; Vala, M; Weiter, M; Kratochvilova, I; Garcia-Belmonte, G, " Diamond-based electrodes for organic photovoltaic devices", SOLAR ENERGY MATERIALS AND SOLAR CELLS, Vol 134, Page 73-79. (Details and Link to paper) [Cited 2 times]

  • 2015 Chen, HC; Yang, LJ; Long, JP, " First-principles investigation of the elastic, Vickers hardness and thermodynamic properties of Al-Cu intermetallic compounds", SUPERLATTICES AND MICROSTRUCTURES, Vol 79, Page 156-165. (Details and Link to paper) [Cited 9 times]

  • 2015 Wang, J; Xia, SW; Yu, LM, " Structure and bonding nature of [PbCl](+) adsorption on the kaolinite(001) surface in aqueous system", APPLIED SURFACE SCIENCE, Vol 330, Page 411-417. (Details and Link to paper)

  • 2015 Polynskaya, YG; Pichugina, DA; Kuz'menko, NE, " Correlation between electronic properties and reactivity toward oxygen of tetrahedral gold-silver clusters", COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol1055, Page 61-67. (Details and Link to paper) [Cited 4 times]

  • 2015 Yuan, K; Ewing, RC; Becker, U, " Thermodynamic mixing properties of the UO2-HfO2 solid solution: Density functional theory and Monte Carlo simulations", JOURNAL OF NUCLEAR MATERIALS, Vol 458, Page 296-303. (Details and Link to paper)

  • 2015 Liu, QJ; Tian, H; Liu, ZT, " Mechanical properties and electronic structures of the Hf-Si system: First-principles calculations", SOLID STATE COMMUNICATIONS, Vol 205, Page 39-45. (Details and Link to paper) [Cited 4 times]

  • 2015 Bell, BDC; Murphy, ST; Burr, PA; Grimes, RW; Wenman, MR, " Accommodation of tin in tetragonal ZrO2", JOURNAL OF APPLIED PHYSICS, Vol 117, Issue 8, Article No. 84901. (Details and Link to paper) [Cited 4 times]

  • 2015 Nakano, S; Fujihisa, H; Yamawaki, H; Kikegawa, T, " Structural Analysis of Some High-Pressure Stable and Metastable Phases in Lithium Borohydride LiBH4", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 8, Page 3911-3917. (Details and Link to paper) [Cited 3 times]

  • 2015 O'Donnell, KM; Martin, TL; Allan, NL, " Light Metals on Oxygen-Terminated Diamond (100): Structure and Electronic Properties", CHEMISTRY OF MATERIALS, Vol 27, Issue 4, Page 1306-1315. (Details and Link to paper) [Cited 2 times]

  • 2015 Liao, NB; Zheng, BR; Zhou, HM; Xue, W, " Lithiation Behavior of High Capacity SiCO Anode Material for Lithium-ion Battery: A First Principle Study", ELECTROCHIMICA ACTA, Vol 156, Page 115-120. (Details and Link to paper)

  • 2015 Zhao, SG; Gong, PF; Luo, SY; Liu, SJ; Li, LN; Asghar, MA; Khan, T; Hong, MC; Lin, ZS; Luo, JH, " Beryllium-Free Rb3Al3B3O10F with Reinforced Inter layer Bonding as a Deep-Ultraviolet Nonlinear Optical Crystal", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol 137, Issue 6, Page 2207-2210. (Details and Link to paper) [Cited 50 times]

  • 2015 Lu, ND; Li, L; Sun, PX; Wang, M; Liu, Q; Lv, HB; Long, SB; Liu, M, " A novel method of identifying the carrier transport path in metal oxide resistive random access memory", JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol 48, Issue 6, Article No. 65101. (Details and Link to paper) [Cited 6 times]

  • 2015 Huang, YL; Zhang, X; Ma, ZS; Zhou, YC; Zheng, WT; Zhou, J; Sun, CQ, " Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice", COORDINATION CHEMISTRY REVIEWS, Vol 285, Page 109-165. (Details and Link to paper) [Cited 26 times]

  • 2015 Wu, K; Pan, SL; Wu, HP; Yang, ZH, " Synthesis, structures, optical properties and electronic structures of PbGa(2)Q(4) (Q = S, Se) crystals", JOURNAL OF MOLECULAR STRUCTURE, Vol1082, Page 174-179. (Details and Link to paper)

  • 2015 Zhao, SB; Long, JP, " Theoretical investigation of the electronic structure, optical, elastic and thermodynamics properties of a newly binary boron nitride (T-B3N3)", PHYSICA B-CONDENSED MATTER, Vol 459, Page 134-139. (Details and Link to paper)

  • 2015 Trail, JR; Needs, RJ, " Correlated electron pseudopotentials for 3d-transition metals", JOURNAL OF CHEMICAL PHYSICS, Vol 142, Issue 6, Article No. 64110. (Details and Link to paper) [Cited 4 times]

  • 2015 O'Donnell, KM; Warschkow, O; Suleman, A; Fahy, A; Thomsen, L; Schofield, SR, " Manipulating the orientation of an organic adsorbate on silicon: a NEXAFS study of acetophenone on Si(001)", JOURNAL OF PHYSICS-CONDENSED MATTER, Vol 27, Issue 5, Article No. 54002. (Details and Link to paper) [Cited 5 times]

  • 2015 Wang, K; Wang, QL; Yan, TT; Lin, AL, " Raman Spectroscopic Study on High Pressure-induced Phase Transition of D, L-Mandelic", CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, Vol 36, Issue 2, Page 381-385. (Details and Link to paper)

  • 2015 Luo, ZZ; Lin, CS; Cui, HH; Zhang, WL; Zhang, H; Chen, H; He, ZZ; Cheng, WD, " PbGa2MSe6 (M = Si, Ge): Two Exceptional Infrared Nonlinear Optical Crystals", CHEMISTRY OF MATERIALS, Vol 27, Issue 3, Page 914-922. (Details and Link to paper) [Cited 18 times]

  • 2015 Hunter, S; Coster, PL; Davidson, AJ; Millar, DIA; Parker, SF; Marshall, WG; Smith, RI; Morrison, CA; Pulham, CR, " High-Pressure Experimental and DFT-D Structural Studies of the Energetic Material FOX-7", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 5, Page 2322-2334. (Details and Link to paper) [Cited 17 times]

  • 2015 Song, Y; Larsson, K, " A Theoretical Study of the Effect of Dopants on Diamond (100) Surface Stabilization for Different Termination Scenarios", JOURNAL OF PHYSICAL CHEMISTRY C, Vol 119, Issue 5, Page 2545-2556. (Details and Link to paper) [Cited 3 times]

  • 2015 Jiao, ZY; Tao, PF, " Ab initio study on the mechanical and electronic properties of the Ti1-xNbxN alloys", EUROPEAN PHYSICAL JOURNAL B, Vol 88, Issue 2, Article No. 33. (Details and Link to paper) [Cited 3 times]

  • 2015 Sun, K; Litvinchuk, AP; Tapp, J; Lorenz, B; Moller, A, " BaMn9[VO4](6)(OH)(2): A Unique Canted Antiferromagnet with a Chiral "Paddle-Wheel" Structural Feature", INORGANIC CHEMISTRY, Vol 54, Issue 3, Page 898-904. (Details and Link to paper) [Cited 5 times]

  • 2015 Kang, J; Jing, Q; Yang, Y; Pan, SL; Yang, ZH, " Cd2B2O5 and alpha-Cd3B2O6: Comparison of the Structures and Properties", MATERIALS FOCUS, Vol 4, Issue 1, Page 50-57. (Details and Link to paper)

  • 2015 Gil, A; Makowska-Janusik, M, " Magnetic and Electronic Properties of Selected Rare-Earth Chromium Germanides Compounds", ACTA PHYSICA POLONICA A, Vol 127, Issue 2, Page 385-387. (Details)

  • 2015 Martin, T; Greim, D; Milius, W; Niedermaier, M; Ludescher, B; von Wegerer, J; Brysch, W; Barwinkel, K; Senker, J; Breu, J, " The Same at a First Glance: The Diffractogram of a New Polymorph of Anhydrous Sodium Luminolate Almost Perfectly Resembles the Diffraction Trace of an Already Known Polymorph", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 2, Page 332-338. (Details and Link to paper)

  • 2015 Chen, J; Luo, M; Ye, N, " Synthesis, Crystal Structure, and Optical Properties of a New Sodium-Cadmium Carbonate Na4Cd3(CO3)(4)(OH)(2)", ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, Vol 641, Issue 2, Page 460-463. (Details and Link to paper)

  • 2015 Huang, BL, " Nature of electrical resistivity and structural stability in N-doped GeTe models for reliable phase-change materials", PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol 252, Issue 2, Page 431-441. (Details and Link to paper) [Cited 6 times]

  • 2015 Jiang, LB; Liu, Y; Zuo, SB; Wang, WJ, " Room-temperature ferromagnetism with high magnetic moment in Cu-doped AlN single crystal whiskers", CHINESE PHYSICS B, Vol 24, Issue 2, Article No. 27503. (Details and Link to paper)

  • 2015 Berzins, A; Hodgkinson, P, " Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 65, Page 12-20. (Details and Link to paper) [Cited 4 times]

  • 2015 Filip, X; Filip, C, " Can the conformation of flexible hydroxyl groups be constrained by simple NMR crystallography approaches? The case of the quercetin solid forms", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 65, Page 21-28. (Details and Link to paper) [Cited 7 times]

  • 2015 Reddy, GNM; Cook, DS; Iuga, D; Walton, RI; Marsh, A; Brown, SP, " An NMR crystallography study of the hemihydrate of 2 ', 3 '-O-isopropylidineguanosine", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 65, Page 41-48. (Details and Link to paper) [Cited 12 times]

  • 2015 Brouwer, DH; Horvath, M, " A simulated annealing approach for solving zeolite crystal structures from two-dimensional NMR correlation spectra", SOLID STATE NUCLEAR MAGNETIC RESONANCE, Vol 65, Page 89-98. (Details and Link to paper) [Cited 2 times]

  • 2015 Hong, JH; Hu, ZX; Probert, M; Li, K; Lv, DH; Yang, XN; Gu, L; Mao, NN; Feng, QL; Xie, LM; Zhang, J; Wu, DZ; Zhang, ZY; Jin, CH; Ji, W; Zhang, XX; Yuan, J; Zhang, Z, " Exploring atomic defects in molybdenum disulphide monolayers", NATURE COMMUNICATIONS, Vol 6, Article No. 6293. (Details and Link to paper) [Cited 124 times]

  • 2015 Ma, YD; Dai, Y; Kou, LZ; Frauenheim, T; Heine, T, " Robust Two-Dimensional Topological Insulators in Methyl-Functionalized Bismuth, Antimony, and Lead Bilayer Films", NANO LETTERS, Vol 15, Issue 2, Page 1083-1089. (Details and Link to paper) [Cited 58 times]

  • 2015 Hoffmann, MJ; Scheffler, M; Reuter, K, " Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO", ACS CATALYSIS, Vol 5, Issue 2, Page 1199-1209. (Details and Link to paper) [Cited 8 times]

  • 2015 Sharma, S; Bharathi, A; Vinod, K; Sundar, CS; Srihari, V; Sen, S; Ghosh, H; Sinha, AK; Deb, SK, " Structural investigations in BaFe2-xRuxAs2 as a function of Ru and temperature", AND MATERIALS, Vol 71, Page 61-67. (Details and Link to paper) [Cited 7 times]

  • 2015 van de Streek, J, " Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD plus DFT-D", AND MATERIALS, Vol 71, Page 89-94. (Details and Link to paper)

  • 2015 Nicholls, RJ; Ni, N; Lozano-Perez, S; London, A; McComb, DW; Nellist, PD; Grovenor, CRM; Pickard, CJ; Yates, JR, " Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces", ADVANCED ENGINEERING MATERIALS, Vol 17, Issue 2, Page 211-215. (Details and Link to paper) [Cited 6 times]

  • 2015 Yang, SH; Ramirez-Cuesta, AJ; Newby, R; Garcia-Sakai, V; Manuel, P; Callear, SK; Campbell, SI; Tang, CC; Schroder, M, " Supramolecular binding and separation of hydrocarbons within a functionalized porous metal-organic framework", Nature Chemistry, Vol 7, Issue 2, Page 121-129. (Details and Link to paper) [Cited 61 times]

  • 2015 Ao, BY; Zhang, ZJ; Tang, T; Zhao, YP, " Roles of Cu concentration in the photocatalytic activities of Cu-doped TiO2 from GGA+U calculations", SOLID STATE COMMUNICATIONS, Vol 204, Page 23-27. (Details and Link to paper) [Cited 6 times]

  • 2015 Papadimitriou, I; Utton, C; Scott, A; Tsakiropoulos, P, " Ab Initio Study of Binary and Ternary Nb-3(X,Y) A15 Intermetallic Phases (X,Y = Al, Ge, Si, Sn)", MATERIALS SCIENCE Issue 2, Page 566-576. (Details and Link to paper) [Cited 5 times]

  • 2015 Ma, CG; Brik, MG, " First principles studies of the structural, electronic and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals", SOLID STATE COMMUNICATIONS, Vol 203, Page 69-74. (Details and Link to paper) [Cited 8 times]

  • 2015 Fan, QY; Wei, Q; Chai, CC; Zhang, MG; Yan, HY; Zhang, ZX; Zhang, JQ; Zhang, DY, " Elastic and electronic properties of Imm2-and I(4)over-barm2-BCN", COMPUTATIONAL MATERIALS SCIENCE, Vol 97, Page 6-13. (Details and Link to paper) [Cited 6 times]

  • 2015 Tani, JI; Kido, H, " Investigation of structural, elastic, and lattice-dynamical properties of Ca2Si, Ca2Ge, and Ca2Sn based on first-principles density functional theory", COMPUTATIONAL MATERIALS SCIENCE, Vol 97, Page 36-41. (Details and Link to paper)

  • 2015 Druzbicki, K; Mikuli, E; Palka, N; Zalewski, S; Ossowska-Chrusciel, MD, " Polymorphism of Resorcinol Explored by Complementary Vibrational Spectroscopy (FT-RS, THz-TDS, INS) and First-Principles Solid-State Computations (Plane-Wave DFT)", JOURNAL OF PHYSICAL CHEMISTRY B, Vol 119, Issue 4, Page 1681-1695. (Details and Link to paper) [Cited 4 times]

  • 2015 Popov, IA; Averkiev, BB; Starikova, AA; Boldyrev, AI; Minyaev, RM; Minkin, VI, " Assessing the Viability of Extended Nonmetal Atom Chains in MnF4n+2 (M = S and Se)", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol 54, Issue 5, Page 1476-1480. (Details and Link to paper) [Cited 5 times]

  • 2015 Yu, J; Guo, WL, " Strain tunable electronic and magnetic properties of pristine and semihydrogenated hexagonal boron phosphide", APPLIED PHYSICS LETTERS, Vol 106, Issue 4, Article No. 43107. (Details and Link to paper) [Cited 4 times]

  • 2015 Ali, NZ; Williams, RC; Xiao, F; Clark, SJ; Lancaster, T; Blundell, SJ; Sheptyakov, DV; Jansen, M, " Magnetostructural relationship in the tetrahedral spin-chain oxide CsCoO2", PHYSICAL REVIEW B, Vol 91, Issue 2, Article No. 24419. (Details and Link to paper)

  • 2015 Zhang, BB; Lee, MH; Yang, ZH; Jing, Q; Pan, SL; Zhang, M; Wu, HP; Su, X; Li, CS, " Simulated pressure-induced blue-shift of phase-matching region and nonlinear optical mechanism for K3B6O10X (X = Cl, Br)", APPLIED PHYSICS LETTERS, Vol 106, Issue 3, Article No. 31906. (Details and Link to paper) [Cited 28 times]

  • 2015 Bouras, S; Ghebouli, B; Benkerri, M; Ghebouli, MA; Choutri, H; Louail, L; Chihi, T; Fatmi, M; Bouhemadou, A; Khenata, R; Khachai, H, " Theoretical characterization of quaternary iridium based hydrides NaAeIrH(6) (Ae = Ca, Ba and Sr)", MATERIALS CHEMISTRY AND PHYSICS, Vol 149, Page 87-93. (Details and Link to paper)

  • 2015 Parvin, F; Hossain, MA; Ali, MS; Islam, AKMA, " Mechanical, electronic, optical, thermodynamic properties and superconductivity of ScGa3", PHYSICA B-CONDENSED MATTER, Vol 457, Page 320-325. (Details and Link to paper) [Cited 2 times]

  • 2015 Santhy, K; Kumar, KCH, " Thermodynamic reassessment of Nb-Ni-Ti system with order-disorder model", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 619, Page 733-747. (Details and Link to paper) [Cited 3 times]

  • 2015 Yang, Y; Xu, SM; Xie, M; He, YH; Huang, GY; Yang, YC, " Growth mechanisms for spherical mixed hydroxide agglomerates prepared by co-precipitation method: A case of Ni1/3Co1/3Mn1/3(OH)(2)", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 619, Page 846-853. (Details and Link to paper) [Cited 4 times]

  • 2015 Zhao, ZY; Zhou, Y; Wang, F; Zhang, KH; Yu, S; Cao, K, " Polyaniline-Decorated {001} Facets of Bi2O2CO3 Nanosheets: In Situ Oxygen Vacancy Formation and Enhanced Visible Light Photocatalytic Activity", ACS APPLIED MATERIALS & INTERFACES, Vol 7, Issue 1, Page 730-737. (Details and Link to paper) [Cited 34 times]

  • 2015 Huang, W; Chen, HC, " First-principles investigation of the elastic and thermodynamic properties of ReC2 (Re = Ho, Nd, Pr)", MODERN PHYSICS LETTERS B, Vol 29, Issue 1, Article No. 1450256. (Details and Link to paper)

  • 2015 Wang, YY; Ni, ZY; Liu, QH; Quhe, RG; Zheng, JX; Ye, M; Yu, DP; Shi, JJ; Yang, JB; Li, J; Lu, J, " All-Metallic Vertical Transistors Based on Stacked Dirac Materials", ADVANCED FUNCTIONAL MATERIALS, Vol 25, Issue 1, Page 68-77. (Details and Link to paper) [Cited 21 times]

  • 2015 Boudrifa, O; Bouhemadou, A; Guechi, N; Bin-Omran, S; Al-Douri, Y; Khenata, R, " First-principles prediction of the structural, elastic, thermodynamic, electronic and optical properties of Li4Sr3Ge2N6 quaternary nitride", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 618, Page 84-94. (Details and Link to paper) [Cited 5 times]

  • 2015 Zhao, ZY; Liu, QL; Zhao, X, " DFT calculations study of structural, electronic, and optical properties of Cu2ZnSn(S1-xSex)(4) alloys", JOURNAL OF ALLOYS AND COMPOUNDS, Vol 618, Page 248-253. (Details and Link to paper) [Cited 2 times]

  • 2015 Haddadi, K; Bouhemadou, A; Bin-Omran, S; Maabed, S; Khenata, R, " An ab initio study of the structural, elastic, electronic and optical properties of the newly synthesized nitridoaluminate LiCaAlN2", PHILOSOPHICAL MAGAZINE, Vol 95, Issue 1, Page 41-63. (Details and Link to paper)

  • 2015 Lu, ND; Li, L; Sun, PX; Wang, M; Liu, Q; Lv, HB; Long, SB; Liu, M, " A Novel Approach to Identify the Carrier Transport Path and Its Correlation to the Current Variation in RRAM", 2015 IEEE 7TH INTERNATIONAL MEMORY WORKSHOP (IMW) Page 30-33. (Details)

  • 2015 Hu, JL; Wu, JD; Wang, YL; Yin, Y, " Electron Behavior in Hydrogen Atom under Electric Fields", APPLICATIONS OF DIELECTRIC MATERIALS Page 640-643. (Details)

  • 2015 Zhou, SL; Han, XD; Zhao, X; Jiang, XP, " FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF Mn-DOPED NaNbO3", AND DEVICE APPLICATIONS Page 80-83. (Details)

  • 2015 Lindgren, M; Sundell, G; Panas, I; Hallstadius, L; Thuvander, M; Andren, HO, " Toward a Comprehensive Mechanistic Understanding of Hydrogen Uptake in Zirconium Alloys by Combining Atom Probe Analysis With Electronic Structure Calculations", ZIRCONIUM IN THE NUCLEAR INDUSTRY, Vol1543, Page 515-539. (Details and Link to paper)

  • 2015 Bell, RA, " First-Principles Methods", SIMULATIONS Page 39-61. (Details and Link to paper)

  • 2015 Bell, RA, " First-Principles Electronic Transport", SIMULATIONS Page 63-86. (Details and Link to paper)

  • 2015 Ferlat, G, " Rings in Network Glasses: The B2O3 Case", GLASSES TO PHASE-CHANGE MEMORY ALLOYS, Vol 215, Page 367-414. (Details and Link to paper)

  • 2015 Huang, Y; Meng, XG; Gong, PF; Lin, ZS; Chen, XG; Qin, JG, " A study on K2SbF2Cl3 as a new mid-IR nonlinear optical material: new synthesis and excellent properties", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 37, Page 9588-9593. (Details and Link to paper) [Cited 4 times]

  • 2015 Mettan, Y; Caputo, R; Chatterji, T, " A theoretical and experimental study of the crystal structure of H2V3O8", RSC ADVANCES, Vol 5, Issue 129, Page 106543-106550. (Details and Link to paper)

  • 2015 An, XH; Yao, HJ; Ma, F; Lu, ZB, " The influence of electronic transfer on friction properties of hexagonal boron nitride", RSC ADVANCES, Vol 5, Issue 128, Page 106239-106244. (Details and Link to paper)

  • 2015 Roy, T; Chakrabarti, A, " Study of Effect of Copper-Substitution at Ga Site in Some Ga-Based Heusler Alloys from First-Principles Calculations", STATE PHYSICS), Vol1665, Article No. 90036. (Details and Link to paper)

  • 2015 Xia, X; Jones, G; Sarwar, M; Tang, Q; Harkness, I; Thompsett, D, " A DFT study of Pt layer deposition on catalyst supports of titanium oxide, nitride and carbide", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 48, Page 24504-24511. (Details and Link to paper) [Cited 3 times]

  • 2015 Huang, HW; He, Y; Li, XW; Li, M; Zeng, C; Dong, F; Du, X; Zhang, TR; Zhang, YH, " Bi2O2(OH)(NO3) as a desirable [Bi2O2](2+) layered photocatalyst: strong intrinsic polarity, rational band structure and {001} active facets co-beneficial for robust photooxidation capability", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 48, Page 24547-24556. (Details and Link to paper) [Cited 27 times]

  • 2015 Geng, L; Li, Q; Meng, CY; Dai, K; Lu, HY; Lin, CS; Cheng, WD, " BaBi(SeO3)(2)Cl: a new polar material showing high second-harmonic generation efficiency enhanced by constructive alignment of chloride ions", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 47, Page 12290-12296. (Details and Link to paper) [Cited 4 times]

  • 2015 Wu, K; Su, X; Yang, ZH; Pan, SL, " An investigation of new infrared nonlinear optical material: BaCdSnSe4, and three new related centrosymmetric compounds: Ba2SnSe4, Mg2GeSe4, and Ba2Ge2S6", DALTON TRANSACTIONS, Vol 44, Issue 46, Page 19856-19864. (Details and Link to paper) [Cited 5 times]

  • 2015 Xiu, HJ; Yang, WL; Lin, JQ; Han, JS; Wang, Y; Wang, L; Li, LD; Li, HD; Sun, HG, " effect of oxygen vacancy on structures and optical properties of the lead-free Ba0.5Sr0.5TiO3 by first-principles calculation", ENGINEERING FOR MECHANICS AND MATERIALS, Vol 21, Page 830-836. (Details)

  • 2015 Li, SM; Zhao, HZ; Zhang, H; Ren, GK; Liu, N; Li, DD; Yang, CS; Jin, SF; Shang, DS; Wang, WH; Lin, YH; Gu, L; Chen, XL, " Enhancement of the thermoelectric properties of MnSb2Se4 through Cu resonant doping", RSC ADVANCES, Vol 5, Issue 120, Page 99065-99073. (Details and Link to paper)

  • 2015 Cong, RH; Wang, Y; Kang, L; Zhou, ZY; Lin, ZH; Yang, T, " An outstanding second-harmonic generation material BiB2O4F: exploiting the electron-withdrawing ability of fluorine", INORGANIC CHEMISTRY FRONTIERS, Vol 2, Issue 2, Page 170-176. (Details and Link to paper) [Cited 12 times]

  • 2015 Pokhrel, M; Kumar, GA; Ma, CG; Brik, MG; Langloss, BW; Stanton, IN; Therien, MJ; Sardar, DK; Mao, YB, " Electronic and optical properties of Er-doped Y2O2S phosphors", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 43, Page 11486-11496. (Details and Link to paper) [Cited 2 times]

  • 2015 Tian, H; Tan, P; Meng, XD; Hu, CP; Yao, B; Shi, G; Zhou, ZX, " Variable gradient refractive index engineering: design, growth and electro-deflective application of KTa1-xNbxO3", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 42, Page 10968-10973. (Details and Link to paper) [Cited 4 times]

  • 2015 Li, XS; Li, C; Gong, PF; Lin, ZS; Yao, JY; Wu, YC, " BaGa2SnSe6: a new phase-matchable IR nonlinear optical material with strong second harmonic generation response", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 42, Page 10998-11004. (Details and Link to paper) [Cited 11 times]

  • 2015 Zhen, N; Wu, K; Li, Q; Pan, SL; Gao, WH; Yang, ZH, " Synthesis, structures, and properties of two magnesium silicate fluorides Mg-5(SiO4)(2)F-2 and Mg3SiO4F2", NEW JOURNAL OF CHEMISTRY, Vol 39, Issue 11, Page 8866-8873. (Details and Link to paper)

  • 2015 Palagin, D; Doye, JPK, " CO oxidation catalysed by Pd-based bimetallic nanoalloys", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 42, Page 28010-28021. (Details and Link to paper) [Cited 5 times]

  • 2015 Costuas, K; Garreau, A; Bulou, A; Fontaine, B; Cuny, J; Gautier, R; Mortier, M; Molard, Y; Duvail, JL; Faulques, E; Cordier, S, " Combined theoretical and time-resolved photoluminescence investigations of [(Mo6Br8Br6a)-Br-i](2-) metal cluster units: evidence of dual emission", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 43, Page 28574-28585. (Details and Link to paper) [Cited 12 times]

  • 2015 Paluch, P; Pawlak, T; Jeziorna, A; Trebosc, J; Hou, GJ; Vega, AJ; Amoureux, JP; Dracinsky, M; Polenova, T; Potrzebowski, MJ, " Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 43, Page 28789-28801. (Details and Link to paper) [Cited 5 times]

  • 2015 Timon, V; Galvez, O; Mate, B; Tanarro, I; Herrero, VJ; Escribano, R, " Theoretical model of the interaction of glycine with hydrogenated amorphous carbon (HAC)", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 43, Page 28966-28976. (Details and Link to paper)

  • 2015 du Bourg, LB; Roiland, C; le Polles, L; Deschamps, M; Boussard-Pledel, C; Bureau, B; Pickard, CJ; Furet, E, " Impact of Te on the structure and Se-77 NMR spectra of Se-rich Ge-Te-Se glasses: a combined experimental and computational investigation", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 43, Page 29020-29026. (Details and Link to paper)

  • 2015 Willenbockel, M; Maurer, RJ; Bronner, C; Schulze, M; Stadtmueller, B; Soubatch, S; Tegeder, P; Reuter, K; Tautz, FS, " Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization", CHEMICAL COMMUNICATIONS, Vol 51, Issue 83, Page 15324-15327. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, J; Xia, YG; Zhang, L; Chen, DR; Jiao, XL, " Effects of inorganic acids and divalent hydrated metal cations (Mg2+, Ca2+, Co2+, Ni2+) on gamma-AlOOH sol-gel process", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 41, Page 27391-27398. (Details and Link to paper)

  • 2015 Zahedi, E; Hojamberdiev, M; Bekheet, MF, " Electronic, optical and photocatalytic properties of three-layer perovskite Dion-Jacobson phase CsBa2M3O10 (M = Ta, Nb): a DFT study", RSC ADVANCES, Vol 5, Issue 108, Page 88725-88735. (Details and Link to paper) [Cited 3 times]

  • 2015 Huang, ZJ; Wang, ZX; Zheng, XB; Guo, HJ; Li, XH; Jing, Q; Yang, ZH, " Structural and electrochemical properties of Mg-doped nickel based cathode materials LiNi0.6Co0.2Mn0.2-xMgxO2 for lithium ion batteries", RSC ADVANCES, Vol 5, Issue 108, Page 88773-88779. (Details and Link to paper) [Cited 5 times]

  • 2015 Kerber, RN; Kerber, T; Rozanska, X; Delbecq, F; Sautet, P, " Grafting trimethylaluminum and its halogen derivatives on silica: general trends for Al-27 SS-NMR response from first principles calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 40, Page 26937-26945. (Details and Link to paper)

  • 2015 Jackson, SL; Rananaware, A; Rix, C; Bhosale, SV; Latham, K, " Clathrate directed assembly of tetrapyridyl-tetraphenylethylene metal-organic frameworks", RSC ADVANCES, Vol 5, Issue 102, Page 84134-84141. (Details and Link to paper) [Cited 5 times]

  • 2015 Kang, L; Wang, K; Li, SR; Li, XD; Zou, B, " Pressure-induced phase transition in hydrogen-bonded molecular crystal acetamide: combined Raman scattering and X-ray diffraction study", RSC ADVANCES, Vol 5, Issue 103, Page 84703-84710. (Details and Link to paper)

  • 2015 Van Speybroeck, V; Hemelsoet, K; Joos, L; Waroquier, M; Bell, RG; Catlow, CRA, " Advances in theory and their application within the field of zeolite chemistry", CHEMICAL SOCIETY REVIEWS, Vol 44, Issue 20, Page 7044-7111. (Details and Link to paper) [Cited 39 times]

  • 2015 Jackson, MN; Kamunde-Devonish, MK; Hammann, BA; Wills, LA; Fullmer, LB; Hayes, SE; Cheong, PHY; Casey, WH; Nyman, M; Johnson, DW, " An overview of selected current approaches to the characterization of aqueous inorganic clusters", DALTON TRANSACTIONS, Vol 44, Issue 39, Page 16982-17006. (Details and Link to paper) [Cited 6 times]

  • 2015 Hammann, BA; Ma, ZL; Wentz, KM; Kamunde-Devonish, MK; Johnson, DW; Hayes, SE, " Structural study by solid-state Ga-71 NMR of thin film transistor precursors", DALTON TRANSACTIONS, Vol 44, Issue 40, Page 17652-17659. (Details and Link to paper) [Cited 2 times]

  • 2015 Liou, KH; Tsou, NT; Kang, DY, " Relationships among the structural topology, bond strength, and mechanical properties of single-walled aluminosilicate nanotubes", NANOSCALE, Vol 7, Issue 39, Page 16222-16229. (Details and Link to paper) [Cited 6 times]

  • 2015 Yang, LM; Dornfeld, M; Frauenheim, T; Ganz, E, " Glitter in a 2D monolayer", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 39, Page 26036-26042. (Details and Link to paper) [Cited 10 times]

  • 2015 Yang, LM; Popov, IA; Frauenheim, T; Boldyrev, AI; Heine, T; Baciac, V; Ganz, E, " Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 39, Page 26043-26048. (Details and Link to paper) [Cited 12 times]

  • 2015 Yang, Y; Su, X; Pan, SL; Yang, ZH, " Effect of cation substitution on structural transition: synthesis, characterization and theoretical studies of NaCa4B3O9, NaCaBO3, NaSrBO and Li4CaB2O6", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 39, Page 26359-26368. (Details and Link to paper) [Cited 8 times]

  • 2015 Li, DN; Jing, Q; Lei, C; Pan, SL; Zhang, BB; Yang, ZH, " Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates", RSC ADVANCES, Vol 5, Issue 97, Page 79882-79887. (Details and Link to paper) [Cited 9 times]

  • 2015 Zhang, XY; Jiang, XX; Li, Y; Lin, ZS; Zhang, GC; Wu, YC, " Isoxazolone-based single crystals with large second harmonic generation effect", CRYSTENGCOMM, Vol 17, Issue 38, Page 7316-7322. (Details and Link to paper) [Cited 2 times]

  • 2015 Jing, Q; Dong, XY; Yang, ZH; Pan, SL, " Synthesis and optical properties of the first lead borate bromide with isolated BO3 groups: Pb2Ba3(BO3)(3)Br", DALTON TRANSACTIONS, Vol 44, Issue 38, Page 16818-16823. (Details and Link to paper) [Cited 5 times]

  • 2015 Alarco, JA; Talbot, PC; Mackinnon, IDR, " Phonon anomalies predict superconducting T-c for AlB2-type structures", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 38, Page 25090-25099. (Details and Link to paper) [Cited 2 times]

  • 2015 Fischer, M, " Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 38, Page 25260-25271. (Details and Link to paper) [Cited 3 times]

  • 2015 Ni, Q; Ye, H, " First-principles investigation on diffusion mechanism of Zinc in n-GaSb", CLEAN, EFFICIENT AND AFFORDABLE ENERGY FOR A SUSTAINABLE FUTURE, Vol 75, Page 2175-2180. (Details and Link to paper)

  • 2015 Zhang, XW; Zhou, ZY; Wu, HP; Pan, SL; Lei, C; Liu, L; Yang, ZH, " An unusual density evolution between SrCdB2O5 polymorphs", DALTON TRANSACTIONS, Vol 44, Issue 36, Page 15823-15828. (Details and Link to paper)

  • 2015 Kerr, HE; Softley, LK; Suresh, K; Nangia, A; Hodgkinson, P; Evans, IR, " A furosemide-isonicotinamide cocrystal: an investigation of properties and extensive structural disorder", CRYSTENGCOMM, Vol 17, Issue 35, Page 6707-6715. (Details and Link to paper) [Cited 12 times]

  • 2015 Zhang, XY; Yao, JY; Jiang, XX; Fu, Y; Lin, ZS; Zhang, GC; Wu, YC, " K3LaTe2O9: a new alkali-rare earth tellurate with face-sharing TeO6 octahedra", DALTON TRANSACTIONS, Vol 44, Issue 35, Page 15576-15582. (Details and Link to paper)

  • 2015 Oshima, C; Nishiyama, H; Chatterjee, A; Uchida, K; Sato, K; Inoue, Y; Hisatomi, T; Domen, K, " Photocatalytic activity of ZnO/GaP1-xNx for water splitting", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 35, Page 18083-18089. (Details and Link to paper) [Cited 6 times]

  • 2015 Cao, S; Chen, Y; Kang, L; Lin, ZS; Fu, WF, " Enhanced photocatalytic H-2-evolution by immobilizing CdS nanocrystals on ultrathin Co0.85Se/RGO-PEI nanosheets", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 36, Page 18711-18717. (Details and Link to paper) [Cited 7 times]

  • 2015 Qin, W; Lu, WC; Xia, LH; Zhao, LZ; Zang, QJ; Wang, CZ; Ho, KM, " Theoretical study on the structures and optical absorption of Si-172 nanoclusters", NANOSCALE, Vol 7, Issue 34, Page 14444-14451. (Details and Link to paper) [Cited 2 times]

  • 2015 Maeda, T; Kawabata, A; Wada, T, " First-principles study on alkali-metal effect of Li, Na, and K in Cu2ZnSnS4 and Cu2ZnSnSe4", NO 6, Vol 12, Issue 6, Page 631-637. (Details and Link to paper) [Cited 9 times]

  • 2015 Gao, TT; Jin, ZY; Liao, M; Xiao, JL; Yuan, HY; Xiao, D, " A trimetallic V-Co-Fe oxide nanoparticle as an efficient and stable electrocatalyst for oxygen evolution reaction", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 34, Page 17763-17770. (Details and Link to paper) [Cited 14 times]

  • 2015 Jing, Q; Yang, ZH; Pan, SL; Xue, DF, " Contribution of lone-pairs to birefringence affected by the Pb(II) coordination environment: a DFT investigation", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 34, Page 21968-21973. (Details and Link to paper) [Cited 7 times]

  • 2015 Li, HY; Wang, QB, " The electronic properties of ferropericlase under pressure calculated by first principles", SCIENCES, MACHINERY, MATERIALS AND ENERGY (ICISMME 2015), Vol 126, Page 730-733. (Details)

  • 2015 Luo, BC; Wang, XH; Tian, EK; Li, GW; Li, LT, " Electronic structure, optical and dielectric properties of BaTiO3/CaTiO3/SrTiO3 ferroelectric superlattices from first-principles calculations", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 33, Page 8625-8633. (Details and Link to paper) [Cited 7 times]

  • 2015 Garaga, MN; Hsieh, MF; Nour, Z; Deschamps, M; Massiot, D; Chmelka, BF; Cadars, S, " Local environments of boron heteroatoms in non-crystalline layered borosilicates", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 33, Page 21664-21682. (Details and Link to paper) [Cited 2 times]

  • 2015 Zhang, HY; Luo, YH; Feng, XJ; Zhao, LX; Zhang, M, " Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bonds", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 31, Page 20376-20381. (Details and Link to paper) [Cited 3 times]

  • 2015 Joshi, KL; Chaudhuri, S, " Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 28, Page 18790-18801. (Details and Link to paper) [Cited 3 times]

  • 2015 Duan, ZG; Zhao, ZY; Shi, QN, " Modification mechanism of praseodymium doping for the photocatalytic performance of TiO2: a combined experimental and theoretical study", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 29, Page 19087-19095. (Details and Link to paper)

  • 2015 Yang, LM; Frauenheim, T; Ganz, E, " The new dimension of silver", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 30, Page 19695-19699. (Details and Link to paper) [Cited 11 times]

  • 2015 Shanmugam, R; Thamaraichelvan, A; Viswanathan, B, " Methanol formation by catalytic hydrogenation of CO2 on a nitrogen doped zinc oxide surface: an evaluative study on the mechanistic pathway by density functional theory", RSC ADVANCES, Vol 5, Issue 74, Page 60524-60533. (Details and Link to paper)

  • 2015 Pajzderska, A; Druzbicki, K; Kiwilsza, A; Gonzalez, MA; Jarek, M; Mielcarek, J; Wasicki, J, " On the relaxation dynamics in active pharmaceutical ingredients: solid-state H-1 NMR, quasi-elastic neutron scattering and periodic DFT study of acebutolol hydrochloride", RSC ADVANCES, Vol 5, Issue 71, Page 57502-57514. (Details and Link to paper) [Cited 2 times]

  • 2015 Niehaus, O; Ryan, DH; Flacau, R; Lemoine, P; Chernyshov, D; Svitlyk, V; Cuervo-Reyes, E; Slabon, A; Nesper, R; Schellenberg, I; Pottgen, R, " Complex physical properties of EuMgSi - a complementary study by neutron powder diffraction and Eu-151 Mossbauer spectroscopy", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 27, Page 7203-7215. (Details and Link to paper) [Cited 4 times]

  • 2015 Yang, LM; Popov, IA; Boldyrev, AI; Heine, T; Frauenheim, T; Ganz, E, " Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 27, Page 17545-17551. (Details and Link to paper) [Cited 14 times]

  • 2015 Veinberg, SL; Friedl, ZW; Harris, KJ; O'Dell, LA; Schurko, RW, " Ultra-wideline N-14 solid-state NMR as a method for differentiating polymorphs: glycine as a case study", CRYSTENGCOMM, Vol 17, Issue 28, Page 5225-5236. (Details and Link to paper) [Cited 5 times]

  • 2015 Upadhyay, PP; Bond, AD, " Crystallization and disorder of the polytypic alpha(1) and alpha(2) polymorphs of piroxicam", CRYSTENGCOMM, Vol 17, Issue 28, Page 5266-5272. (Details and Link to paper)

  • 2015 Moggach, SA; Marshall, WG; Rogers, DM; Parsons, S, " How focussing on hydrogen bonding interactions in amino acids can miss the bigger picture: a high-pressure neutron powder diffraction study of epsilon-glycine", CRYSTENGCOMM, Vol 17, Issue 28, Page 5315-5328. (Details and Link to paper) [Cited 6 times]

  • 2015 Chen, YP; Qin, HW; Shi, CM; Li, L; Hu, JF, " High temperature CO2 sensing properties and mechanism of nanocrystalline LaCrO3 with rhombohedral structure: experiments and ab initio calculations", RSC ADVANCES, Vol 5, Issue 67, Page 54710-54716. (Details and Link to paper) [Cited 2 times]

  • 2015 Hughes, CE; Williams, PA; Keast, VL; Charalampopoulos, VG; Edwards-Gau, GR; Harris, KDM, " New in situ solid-state NMR techniques for probing the evolution of crystallization processes: pre-nucleation, nucleation and growth", FARADAY DISCUSSIONS, Vol 179, Page 115-140. (Details and Link to paper) [Cited 7 times]

  • 2015 Thomason, MJ; Seabourne, CR; Sattelle, BM; Hembury, GA; Stevens, JS; Scott, AJ; Aziz, EF; Schroeder, SLM, " Self-association of organic solutes in solution: a NEXAFS study of aqueous imidazole", FARADAY DISCUSSIONS, Vol 179, Page 269-289. (Details and Link to paper) [Cited 5 times]

  • 2015 Wen, M; Lian, ZP; Wu, HP; Su, X; Yan, QF; Lu, JJ; Yang, ZH; Pan, SL, " Ba-7(BO3)(3)GeO4X (X = Cl, Br): borogermanate halides with rigid GeO4 tetrahedra and flexible XBa6 octahedra", RSC ADVANCES, Vol 5, Issue 66, Page 53448-53454. (Details and Link to paper) [Cited 3 times]

  • 2015 Wang, Y; Lian, ZP; Su, X; Yang, ZH; Pan, SL; Yan, QF; Zhang, FF, " Cs6RE2(PO4)(4) (RE = Y and Gd): two new members of the alkali rare-earth double phosphates", NEW JOURNAL OF CHEMISTRY, Vol 39, Issue 6, Page 4328-4333. (Details and Link to paper) [Cited 5 times]

  • 2015 Yuasa, M; Hakamada, M; Chino, Y; Mabuchi, M, " First-principles Study of Hydrogen-induced Embrittlement in Fe Grain Boundary with Cr Segregation", ISIJ INTERNATIONAL, Vol 55, Issue 5, Page 1131-1134. (Details and Link to paper)

  • 2015 Hu, M; Dong, X; Yang, BC; Xu, B; Yu, DL; He, JL, " Three-dimensional sp(2)-hybridized carbons consisting of orthogonal nanoribbons of graphene and net C", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 19, Page 13028-13033. (Details and Link to paper) [Cited 2 times]

  • 2015 Godbeer, AD; Al-Khalili, JS; Stevenson, PD, " Modelling proton tunnelling in the adenine-thymine base pair", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 19, Page 13034-13044. (Details and Link to paper) [Cited 6 times]

  • 2015 Zhao, LL; Wang, XL; Fei, FY; Wang, JY; Cheng, ZX; Dou, SX; Wang, J; Snyder, GJ, " High thermoelectric and mechanical performance in highly dense Cu2-xS bulks prepared by a melt-solidification technique", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 18, Page 9432-9437. (Details and Link to paper) [Cited 21 times]

  • 2015 Li, Y; Liu, TH; Ye, S; Deng, TF; Yi, X; Zhang, QY; Jing, XP, " Tailored upconversion emission of Eu3+ in Sr2Ca(W,Mo)O-6:Yb3+,Eu3+ by a laser via an electronic polarization mechanism", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 19, Page 4997-5003. (Details and Link to paper) [Cited 5 times]

  • 2015 Li, Q; Wang, JY; Zhang, M; Li, Q; Ma, YM, " Superhard-driven search of the covalent network in the B3NO system", RSC ADVANCES, Vol 5, Issue 45, Page 35882-35887. (Details and Link to paper) [Cited 7 times]

  • 2015 Lin, ZH; Li, C; Kang, L; Lin, ZS; Yao, JY; Wu, YC, " SnGa2GeS6: synthesis, structure, linear and nonlinear optical properties", DALTON TRANSACTIONS, Vol 44, Issue 16, Page 7404-7410. (Details and Link to paper) [Cited 7 times]

  • 2015 Tan, DM; Lin, CS; Luo, ZZ; Zhang, H; Zhang, WL; He, ZZ; Cheng, WD, " Synthesis and characterization of a new mid-infrared transparent compound: acentric Ba5In4Te4S7", DALTON TRANSACTIONS, Vol 44, Issue 16, Page 7673-7678. (Details and Link to paper) [Cited 5 times]

  • 2015 Ji, HP; Huang, ZH; Xia, ZG; Molokeev, MS; Jiang, XX; Lin, ZS; Atuchin, VV, " Comparative investigations of the crystal structure and photoluminescence property of eulytite-type Ba3Eu(PO4)(3) and Sr3Eu(PO4)(3)", DALTON TRANSACTIONS, Vol 44, Issue 16, Page 7679-7686. (Details and Link to paper) [Cited 13 times]

  • 2015 Wang, XQ; Liu, QS; Yan, H; Liu, ZP; Yao, MG; Zhang, QF; Gong, SW; He, WJ, " Piezochromic luminescence behaviors of two new benzothiazole-enamido boron difluoride complexes: intra- and inter-molecular effects induced by hydrostatic compression", CHEMICAL COMMUNICATIONS, Vol 51, Issue 35, Page 7497-7500. (Details and Link to paper) [Cited 27 times]

  • 2015 Zhang, RH; Lu, ZB; Wang, LP, " Understanding the run-in tribological behavior of amorphous carbon films against Al2O3 balls under high vacuum", RSC ADVANCES, Vol 5, Issue 41, Page 32690-32697. (Details and Link to paper) [Cited 2 times]

  • 2015 Wu, K; Pan, SL; Yang, ZH, " Ba2GeS4 and Mg2SnS4: synthesis, structures, optical properties and electronic structures", RSC ADVANCES, Vol 5, Issue 42, Page 33646-33652. (Details and Link to paper) [Cited 8 times]

  • 2015 Jain, SK; Srivastava, P, " Enhanced Stability of Carbon Doped Boron Nanotubes: An ab-initio Approach", 2012), Vol 73, Article No. 12075. (Details and Link to paper)

  • 2015 Trejo, A; Ojeda, M; Cuevas, JL; Miranda, A; Perez, LA; Cruz-Irisson, M, " Electronic structure and optical vibrational modes of 3C-SiC nanowires", INTERNATIONAL JOURNAL OF NANOTECHNOLOGY, Vol 12, Issue 3-4, Page 275-284. (Details and Link to paper)

  • 2015 Yang, XM; Wang, C; Yang, YC; Zhang, Y; Jia, XN; Chen, J; Ji, XB, " Anatase TiO2 nanocubes for fast and durable sodium ion battery anodes", JOURNAL OF MATERIALS CHEMISTRY A, Vol 3, Issue 16, Page 8800-8807. (Details and Link to paper) [Cited 38 times]

  • 2015 Zhang, FY; Zhang, FF; Qun, J; Pan, SL; Yang, ZH; Jia, DZ, " Synthesis, characterization and theoretical studies of nonlinear optical crystal Sr2B5O9(OH)center dot H2O", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 16, Page 10489-10496. (Details and Link to paper) [Cited 9 times]

  • 2015 Liu, L; Zhang, BB; Zhang, FF; Pan, SL; Zhang, FY; Zhang, XW; Dong, XY; Yang, ZH, " Pb6Ba2(BO3)(5)X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+ and (BO3)(3-)", DALTON TRANSACTIONS, Vol 44, Issue 15, Page 7041-7047. (Details and Link to paper) [Cited 7 times]

  • 2015 Widdifield, CM; Perras, FA; Bryce, DL, " Solid-state Re-185/187 NMR and GIPAW DFT study of perrhenates and Re-2(CO)(10): chemical shift anisotropy, NMR crystallography, and a metal-metal bond", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 15, Page 10118-10134. (Details and Link to paper) [Cited 2 times]

  • 2015 Braun, DE; Gelbrich, T; Kahlenberg, V; Griesser, UJ, " Solid state forms of 4-aminoquinaldine - from void structures with and without solvent inclusion to close packing", CRYSTENGCOMM, Vol 17, Issue 12, Page 2504-2516. (Details and Link to paper) [Cited 7 times]

  • 2015 Han, SJ; Wang, Y; Jing, Q; Wu, HP; Pan, SL; Yang, ZH, " Effect of the cation size on the framework structures of magnesium tungstate, A(4)Mg(WO4)(3) (A = Na, K), R2Mg2(WO4)(3) (R = Rb, Cs)", DALTON TRANSACTIONS, Vol 44, Issue 12, Page 5810-5817. (Details and Link to paper) [Cited 5 times]

  • 2015 Li, XS; Kang, L; Li, C; Lin, ZS; Yao, JY; Wu, YC, " PbGa4S7: a wide-gap nonlinear optical material", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 13, Page 3060-3067. (Details and Link to paper) [Cited 14 times]

  • 2015 Yin, J; Chaitanya, K; Ju, XH, " Structures and charge transport properties of "selenosulflower" and its selenium analogue "selflower": computer-aided design of high-performance ambipolar organic semiconductors", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 14, Page 3472-3481. (Details and Link to paper) [Cited 8 times]

  • 2015 Jimenez, R; Diez, V; Sanz, J; Kobylianska, SD; V'yunov, OI; Belous, AG, " Evidence for changes on the lithium conduction dimensionality of Li0.5-yNayLa0.5Nb2O6 (0 <= y <= 0.5) perovskites", RSC ADVANCES, Vol 5, Issue 35, Page 27912-27921. (Details and Link to paper)

  • 2015 Morschel, P; Schmidt, MU, " Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry", ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, Vol 71, Page 26-35. (Details and Link to paper)

  • 2015 Wei, LL; Lin, CC; Fang, MH; Brik, MG; Hu, SF; Jiao, H; Liu, RS, " A low-temperature co-precipitation approach to synthesize fluoride phosphors K2MF6:Mn4+ (M = Ge, Si) for white LED applications", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 8, Page 1655-1660. (Details and Link to paper) [Cited 35 times]

  • 2015 Kotar, A; Kotar, M; Sketa, P; Plavec, J, " Potential of Solid-state NMR and SEM in Characterization of Tablets of Ibuprofen", CURRENT PHARMACEUTICAL ANALYSIS, Vol 11, Issue 2, Page 124-130. (Details)

  • 2015 Lei, BH; Jing, Q; Yang, ZH; Zhang, BB; Pan, SL, " Anomalous second-harmonic generation response in SrBPO5 and BaBPO5", JOURNAL OF MATERIALS CHEMISTRY C, Vol 3, Issue 7, Page 1557-1566. (Details and Link to paper) [Cited 11 times]

  • 2015 Su, X; Yang, ZH; Lee, MH; Pan, SL; Wang, Y; Fan, XY; Huang, ZJ; Zhang, BB, " Evidence of "new hot spots'' from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 7, Page 5338-5344. (Details and Link to paper) [Cited 5 times]

  • 2015 Yu, SS; Zheng, WT; Ao, ZM; Li, S, " Confinement of massless Dirac fermions in the graphene matrix induced by the B/N heteroatoms", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 8, Page 5586-5593. (Details and Link to paper)

  • 2015 Li, YL; Ding, KN; Cheng, BS; Zhang, YF; Lu, YP, " N,F-monodoping and N/F-codoping effects on the electronic structures and optical performances of Zn2GeO4", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol 17, Issue 8, Page 5613-5623. (Details and Link to paper)

  • 2015 Preciado, MAR; Kassiba, A; Morales-Acevedo, A; Makowska-Janusik, M, " Vibrational and electronic peculiarities of NiTiO3 nanostructures inferred from first principle calculations", RSC ADVANCES, Vol 5, Issue 23, Page 17396-17404. (Details and Link to paper) [Cited 5 times]

  • 2015 Liu, QL; Zhao, ZY, " DFT study on microstructures and electronic structures of Pt mono-/bi-doped anatase TiO2 (101) surface", RSC ADVANCES, Vol 5, Issue 23, Page 17984-17992. (Details and Link to paper)

  • 2015 Zhou, SX; Lv, XJ; Zhang, C; Huang, X; Kang, L; Lin, ZS; Chen, Y; Fu, WF, " Synthesis of NiGa2O4 Octahedron Nanocrystal with Exposed {111} Facets and Enhanced Efficiency of Photocatalytic Water Splitting", CHEMPLUSCHEM, Vol 80, Issue 1, Page 223-230. (Details and Link to paper) [Cited 3 times]

  • 2015 Kubus, M; Levin, K; Kroeker, S; Enseling, D; Justel, T; Meyer, HJ, " Structural and luminescence studies of the new nitridomagnesoaluminate CaMg2AlN3", DALTON TRANSACTIONS, Vol 44, Issue 6, Page 2819-2826. (Details and Link to paper) [Cited 5 times]

  • 2015 Liu, L; Chen, XF; Qiu, JS; Hao, C, "