BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

CASTEP Scientific References - 2015

  1. Jinhua Hong et al.,
    Exploring atomic defects in molybdenum disulphide monolayers,
    Nature Communications 6 (2015) 6293 ( abstract )
  2. Li Yuan et al.,
    Controlling the direction of rectification in a molecular diode,
    Nature Communications 6 (2015) 6324 ( abstract )
  3. Wei-Qiang Liao et al.,
    A lead-halide perovskite molecular ferroelectric semiconductor,
    Nature Communications 6 (2015) 7338 ( abstract )
  4. L. Rapp et al.,
    Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion,
    Nature Communications 6 (2015) 7555 ( abstract )
  5. N. D. Drummond et al.,
    Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures,
    Nature Communications 6 (2015) 7794 ( abstract )
  6. Sihai Yang et al.,
    Supramolecular binding and separation of hydrocarbons within a functionalized porous metal-organic framework,
    Nature Chemistry 7 (2015) 121-129 ( abstract )
  7. Matthew J. Lyle, Chris J. Pickard, and Richard J. Needss,
    Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures,
    Proceedings of the National Academy of Sciences 112 (2015) 6898-6901 ( abstract )
  8. Livia Eleonora Bove et al.,
    Effect of salt on the H-bond symmetrization in ice,
    Proceedings of the National Academy of Sciences 112 (2015) 8216-8220 ( abstract )
  9. Bingbing Zhang et al.,
    Simulated pressure-induced blue-shift of phase-matching region and nonlinear optical mechanism for K3B6O10X (X=Cl, Br),
    Applied Physics Letters 106 (2015) 031906 ( abstract )
  10. Jin Yu and Wanlin Guo,
    Strain tunable electronic and magnetic properties of pristine and semihydrogenated hexagonal boron phosphide,
    Applied Physics Letters 106 (2015) 043107 ( abstract )
  11. Yichao Wu, Xuegong Yu, Hang He, Peng Chen and Deren Yang,
    Suppression of boron-oxygen defects in Czochralski silicon by carbon co-doping,
    Applied Physics Letters 106 (2015) 102105 ( abstract )
  12. Y. Guo, D. Liu and J. Robertson,
    Chalcogen vacancies in monolayer transition metal dichalcogenides and Fermi level pinning at contacts,
    Applied Physics Letters 106 (2015) 173106 ( abstract )
  13. Shengli Zhang, Yonghong Hu, Ziyu Hu, Bo Cai and Haibo Zeng,
    Hydrogenated arsenenes as planar magnet and Dirac material,
    Applied Physics Letters 107 (2015) 022102 ( abstract )
  14. Xiaoli Huang et al.,
    High-pressure polymorphism as a step towards high density structures of LiAlH4,
    Applied Physics Letters 107 (2015) 041906 ( abstract )
  15. J. A. Dawson, Y. Guo and J. Robertson,
    Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance,
    Applied Physics Letters 107 (2015) 122110 ( abstract )
  16. Takeo Ohsawa et al.,
    Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations,
    Applied Physics Letters 107 (2015) 171604 ( abstract )
  17. X. M. Zhang et al.,
    On the influence of tetrahedral covalent-hybridization on electronic band structure of topological insulators from first principles,
    Journal of Applied Physics 117 (2015) 045706 ( abstract )
  18. B. D. C. Bell, S. T. Murphy, P. A. Burr, R. W. Grimes and M. R. Wenman,
    Accommodation of tin in tetragonal ZrO2,
    Journal of Applied Physics 117 (2015) 084901 ( abstract )
  19. Zhe Chen et al.,
    First-principles investigation of thermodynamic, elastic and electronic properties of Al3V and Al3Nb intermetallics under pressures,
    Journal of Applied Physics 117 (2015) 085904 ( abstract )
  20. Chunqiang Zhuang and Lei Liu,
    Atomic-scale friction modulated by potential corrugation in multi-layered graphene materials,
    Journal of Applied Physics 117 (2015) 114302 ( abstract )
  21. Komsilp Kotmool, Thiti Bovornratanaraks, Sudip Chakraborty and Rajeev Ahuja,
    The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure,
    Journal of Applied Physics 117 (2015) 114309 ( abstract )
  22. Pingli Mao, Bo Yu, Zheng Liu, Feng Wang and Yang Ju,
    First-principles investigation on mechanical, electronic, and thermodynamic properties of Mg2Sr under high pressure,
    Journal of Applied Physics 117 (2015) 115903 ( abstract )
  23. Shanming Li, Huaizhou Zhao, Dandan Li, Shifeng Jin and Lin Gu,
    Synthesis and thermoelectric properties of half-Heusler alloy YNiBi,
    Journal of Applied Physics 117 (2015) 205101 ( abstract )
  24. Huimin Xiang, Zhihai Feng, Zhongping Li, and Yanchun Zhou,
    Temperature-dependence of structural and mechanical properties of TiB2: A first principle investigation,
    Journal of Applied Physics 117 (2015) 225902 ( abstract )
  25. TianWei He, YeHua Jiang, Rong Zhou and Jing Feng,
    The electronic structure, mechanical and thermodynamic properties of Mo2XB2 and MoX2B4 (X = Fe, Co, Ni) ternary borides,
    Journal of Applied Physics 118 (2015) 075902 ( abstract )
  26. X. Li, Y. Bai, B. C. Wang and Y. J. Su,
    Water adsorption induced in-plane domain switching on BaTiO3 surface,
    Journal of Applied Physics 118 (2015) 094104 ( abstract )
  27. Linping Li et al.,
    Effect of the tetrahedral groups on the optical properties of LaBRO5 (R=Si and Ge): A first-principles study,
    Journal of Applied Physics 118 (2015) 113104 ( abstract )
  28. Junya Senga, Kazuyoshi Tatsumi, Shunsuke Muto and Tomoko Yoshida,
    Effects of nitrogen-related defects on visible light photocatalytic response in N+ implanted TiO2: A first-principles study,
    Journal of Applied Physics 118 (2015) 115702 ( abstract )
  29. Qingyang Fan et al.,
    Novel silicon allotropes: Stability, mechanical, and electronic properties,
    Journal of Applied Physics 118 (2015) 185704 ( abstract )
  30. Linmin Wu and Jing Zhang,
    Ab initio study of anisotropic mechanical properties of LiCoO2 during lithium intercalation and deintercalation process,
    Journal of Applied Physics 118 (2015) 225101 ( abstract )
  31. Sangen Zhao et al.,
    Beryllium-Free Rb3Al3B3O10F with Reinforced Interlayer Bonding as a Deep-Ultraviolet Nonlinear Optical Crystal,
    J. Am. Chem. Soc. 137 (2015) 2207-2210 ( abstract )
  32. Gunwoo Kim, John M. Griffin, Frederic Blanc, Sossina M. Haile, and Clare P. Grey,
    Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by 17O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion,
    J. Am. Chem. Soc. 137 (2015) 3867-3876 ( abstract )
  33. Paula Sanz Camacho et al.,
    Unusual Intermolecular "Through-Space" J Couplings in P-Se Heterocycles,
    J. Am. Chem. Soc. 137 (2015) 6172-6175 ( abstract )
  34. Xiaoyu Dong et al.,
    Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups,
    J. Am. Chem. Soc. 137 (2015) 9417-9422 ( abstract )
  35. Maxence Valla et al.,
    Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations,
    J. Am. Chem. Soc. 137 (2015) 10710-10719 ( abstract )
  36. Rebecca K. Hylton et al.,
    Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?
    J. Am. Chem. Soc. 137 (2015) 11095-11104 ( abstract )
  37. Lei Kang et al.,
    Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis,
    J. Am. Chem. Soc. 137 (2015) 13049-13059 ( abstract )
  38. Yinwei Li et al.,
    Metallic Icosahedron Phase of Sodium at Terapascal Pressures,
    Physical Review Letters 114 (2015) 125501 ( abstract )
  39. Ion Errea et al.,
    High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor,
    Physical Review Letters 114 (2015) 157004 ( abstract )
  40. Simon P. Rittmeyer, Jorg Meyer, J. Inaki Juaristi, and Karsten Reuter,
    Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation,
    Physical Review Letters 115 (2015) 046102 ( abstract )
  41. Javier Camarillo-Cisneros, Wei Liu, and Alexandre Tkatchenko,
    Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces,
    Physical Review Letters 115 (2015) 086101 ( abstract )
  42. E. Mostaani, N. D. Drummond, and V. I. Fal'ko,
    Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene,
    Physical Review Letters 115 (2015) 115501 ( abstract )
  43. James R. Kermode et al.,
    Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane,
    Physical Review Letters 115 (2015) 135501 ( abstract )
  44. Edgar A. Engel, Bartomeu Monserrat, and Richard J. Needs,
    Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice,
    Physical Review X 5 (2015) 021033 ( abstract )
  45. N. Z. Ali et al.,
    Magnetostructural relationship in the tetrahedral spin-chain oxide CsCoO2,
    Physical Review B 91 (2015) 024419 ( abstract )
  46. Chris J. Pickard and Richard J. Needs,
    Structures and stability of calcium and magnesium carbonates at mantle pressures,
    Physical Review B 91 (2015) 104101 ( abstract )
  47. D. G. Porter et al.,
    Two-dimensional Cs-vacancy superstructure in iron-based superconductor Cs0.8Fe1.6Se2,
    Physical Review B 91 (2015) 144114 ( abstract )
  48. Matthias Staiger et al.,
    Splitting of monolayer out-of-plane A'1 Raman mode in few-layer WS2,
    Physical Review B 91 (2015) 195419 ( abstract )
  49. Andres Mujica, Chris J. Pickard, and Richard J. Needs,
    Low-energy tetrahedral polymorphs of carbon, silicon, and germanium,
    Physical Review B 91 (2015) 214104 ( abstract )
  50. J. Ruiz-Fuertes et al.,
    Ferroelectric soft mode of polar ZnTiO3 investigated by Raman spectroscopy at high pressure,
    Physical Review B 91 (2015) 214111 ( abstract )
  51. Yandong Ma et al.,
    Two-dimensional inversion-asymmetric topological insulators in functionalized III-Bi bilayers,
    Physical Review B 91 (2015) 235306 ( abstract )
  52. Alexandra Friedrich, Bjorn Winkler, Wolfgang Morgenroth, Alexander Perlov, and Victor Milman,
    Pressure-induced spin collapse of octahedrally coordinated Mn3+ in the tetragonal hydrogarnet henritermierite Ca3Mn2[SiO4]2[O4H4],
    Physical Review B 92 (2015) 014117 ( abstract )
  53. Pedro M. S. Monteiro et al.,
    Elevated Curie temperature and half-metallicity in the ferromagnetic semiconductor LaxEu1-xO,
    Physical Review B 92 (2015) 045202 ( abstract )
  54. Vijay Kumar Gudelli et al.,
    Electronic structure, transport, and phonons of SrAgChF (Ch = S, Se, Te): Bulk superlattice thermoelectrics,
    Physical Review B 92 (2015) 045206 ( abstract )
  55. Georg Schusteritsch, Steven P. Hepplestone, and Chris J. Pickard,
    First-principles structure determination of interface materials: The NixInAs nickelides,
    Physical Review B 92 (2015) 054105 ( abstract )
  56. Yandong Ma et al.,
    Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides,
    Physical Review B 92 (2015) 085427 ( abstract )
  57. I. P. Swainson et al.,
    From soft harmonic phonons to fast relaxational dynamics in CH3NH3PbBr3,
    Physical Review B 92 (2015) 100303 ( abstract )
  58. T. N. Stanislavchuk et al.,
    Optical properties, lattice dynamics, and structural phase transition in hexagonal 2H-BaMnO3 single crystals,
    Physical Review B 92 (2015) 134308 ( abstract )
  59. Bartomeu Monserrat, Edgar A. Engel, and Richard J. Needs,
    Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling,
    Physical Review B 92 (2015) 140302 ( abstract )
  60. Yachun Wang et al.,
    Structures and stability of novel transition-metal (M=Co,Rh, and Ir) borides,
    Physical Review B 92 (2015) 174106 ( abstract )
  61. Yutian Wang et al.,
    Defect-induced magnetism in SiC: Interplay between ferromagnetism and paramagnetism,
    Physical Review B 92 (2015) 174409 ( abstract )
  62. Jonathan H. Lloyd-Williams and Bartomeu Monserrat,
    Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells,
    Physical Review B 92 (2015) 184301 ( abstract )
  63. Yongli Huang et al.,
    Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice,
    Coordination Chemistry Reviews 285 (2015) 109-165 ( abstract )
  64. Rihong Cong et al.,
    An outstanding second-harmonic generation material BiB2O4F: exploiting the electron-withdrawing ability of fluorine,
    Inorganic Chemistry Frontiers 2 (2015) 170-176 ( abstract )
  65. Yuanyuan Pan et al.,
    Graphdiyne-metal contacts and graphdiyne transistors,
    Nanoscale 7 (2015) 2116-2127 ( abstract )
  66. K. Y. Li et al.,
    Carrier transport in quantum dot quantum well microstructures of the self-assembled CdTe/CdS/ligand core-shell system,
    Nanoscale 7 (2015) 7906-7914 ( abstract )
  67. Wei Qin et al.,
    Theoretical study on the structures and optical absorption of Si172 nanoclusters,
    Nanoscale 7 (2015) 14444-14451 ( abstract )
  68. Kai-Hsin Liou, Nien-Ti Tsou and Dun-Yen Kang,
    Relationships among the structural topology, bond strength, and mechanical properties of single-walled aluminosilicate nanotubes,
    Nanoscale 7 (2015) 16222-16229 ( abstract )
  69. Xuming Qin et al.,
    Origin of Dirac Cones in SiC Silagraphene: A Combined Density Functional and Tight-Binding Study,
    J. Phys. Chem. Lett. 6 (2015) 1333-1339 ( abstract )
  70. Jeffrey Yue, Zheng Du, and Minhua Shao,
    Mechanisms of Enhanced Electrocatalytic Activity for Oxygen Reduction Reaction on High-Index Platinum n(111)-(111) Surfaces,
    J. Phys. Chem. Lett. 6 (2015) 3346-3351 ( abstract )
  71. Yu Jing, Xu Zhang, Dihua Wu, Xudong Zhao, and Zhen Zhou,
    High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations,
    J. Phys. Chem. Lett. 6 (2015) 4252-4258 ( abstract )
  72. He Jiang and Changshui Chen,
    Analysis and Calculation of Electronic Properties and Light Absorption of Defective Sulfur-Doped Silicon and Theoretical Photoelectric Conversion Efficiency,
    J. Phys. Chem. A 119 (2015) 3753-3761 ( abstract )
  73. Jolanta Natalia Latosinska, Magdalena Latosinska, Marzena Agnieszka Tomczak, Wojciech Medycki
    Conformational Stability and Thermal Pathways of Relaxation in Triclosan (Antibacterial/Excipient/Contaminant) in Solid-State: Combined Spectroscopic (1H NMR) and Computational (Periodic DFT) Study,
    J. Phys. Chem. A 119 (2015) 4864-4874 ( abstract )
  74. Michael A. Parkes et al.,
    Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study,
    J. Phys. Chem. A 119 (2015) 6412-6420 ( abstract )
  75. Alexandra Faucher, Victor V. Terskikh, and Roderick E. Wasylishen,
    Spin-Spin Coupling between Quadrupolar Nuclei in Solids: 11B-75As Spin Pairs in Lewis Acid-Base Adducts,
    J. Phys. Chem. A 119 (2015) 6949-6960 ( abstract )
  76. Jiasheng Lu, Xianqi Kong, Victor Terskikh, and Gang Wu,
    Solid-State 17O NMR of Oxygen-Nitrogen Singly Bonded Compounds: Hydroxylammonium Chloride and Sodium Trioxodinitrate (Angeli's Salt),
    J. Phys. Chem. A 119 (2015) 8133-8138 ( abstract )
  77. Defang Duan et al.,
    Predicted Formation of H3+ in Solid Halogen Polyhydrides at High Pressures,
    J. Phys. Chem. A 119 (2015) 11059-11065 ( abstract )
  78. Xin-Juan Hou, Huiquan Li, Peng He, Shaopeng Li, and Qinfu Liu,
    Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite,
    J. Phys. Chem. A 119 (2015) 11199-11207 ( abstract )
  79. A. M. Silva et al.,
    Vibrational Spectroscopy and Phonon-Related Properties of the l-Aspartic Acid Anhydrous Monoclinic Crystal,
    J. Phys. Chem. A 119 (2015) 11791-11803 ( abstract )
  80. Alexandra Faucher, Victor V. Terskikh, Eric Ye, Guy M. Bernard, and Roderick E. Wasylishen,
    Solid-State 87Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength,
    J. Phys. Chem. A 119 (2015) 11847-11861 ( abstract )
  81. Scott A. Southern and David L. Bryce,
    NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation,
    J. Phys. Chem. A 119 (2015) 11891-11899 ( abstract )
  82. Tao Hu et al.,
    Covalency-Dependent Vibrational Dynamics in Two-Dimensional Titanium Carbides,
    J. Phys. Chem. A 119 (2015) 12977-12984 ( abstract )
  83. Christopher Cave-Ayland, Chris-Kriton Skylaris, and Jonathan W. Essex,
    Direct Validation of the Single Step Classical to Quantum Free Energy Perturbation,
    J. Phys. Chem. B 119 (2015) 1017-1025 ( abstract )
  84. Kacper Druzbicki, Edward Mikuli, Norbert Palka, Slawomir Zalewski, and Miroslawa D. Ossowska-Chrusciel,
    Polymorphism of Resorcinol Explored by Complementary Vibrational Spectroscopy (FT-RS, THz-TDS, INS) and First-Principles Solid-State Computations (Plane-Wave DFT),
    J. Phys. Chem. B 119 (2015) 1681-1695 ( abstract )
  85. Zbigniew A. Dreger et al.,
    High-Pressure Stability of Energetic Crystal of Dihydroxylammonium 5,5'-Bistetrazole-1,1'-diolate: Raman Spectroscopy and DFT Calculations,
    J. Phys. Chem. B 119 (2015) 6836-6847 ( abstract )
  86. Katarzyna Luczynska, Kacper Druzbicki, Krzysztof Lyczko, and Jan Cz. Dobrowolski,
    Experimental (X-ray, 13C CP/MAS NMR, IR, RS, INS, THz) and Solid-State DFT Study on (1:1) Co-Crystal of Bromanilic Acid and 2,6-Dimethylpyrazine,
    J. Phys. Chem. B 119 (2015) 6852-6872 ( abstract )
  87. Steven Hunter et al.,
    High-Pressure Experimental and DFT-D Structural Studies of the Energetic Material FOX-7,
    J. Phys. Chem. C 119 (2015) 2322-2334 ( abstract )
  88. Y. Song and K. Larsson,
    A Theoretical Study of the Effect of Dopants on Diamond (100) Surface Stabilization for Different Termination Scenarios,
    J. Phys. Chem. C 119 (2015) 2545-2556 ( abstract )
  89. Satoshi Nakano, Hiroshi Fujihisa, Hiroshi Yamawaki, and Takumi Kikegawa,
    Structural Analysis of Some High-Pressure Stable and Metastable Phases in Lithium Borohydride LiBH4,
    J. Phys. Chem. C 119 (2015) 3911-3917 ( abstract )
  90. Bo Xu and Yongjun Tian,
    Ultrahardness: Measurement and Enhancement,
    J. Phys. Chem. C 119 (2015) 5633-5638 ( abstract )
  91. Gregor Mali, Julien Trebosc, Charlotte Martineau, and Matjaz Mazaj,
    Structural Study of Mg-Based Metal-Organic Frameworks by X-ray Diffraction, 1H, 13C, and 25Mg Solid-State NMR Spectroscopy, and First-Principles Calculations,
    J. Phys. Chem. C 119 (2015) 7831-7841 ( abstract )
  92. Istvan Halasz, Eric Senderov, David H. Olson, and Jian-Jie Liang,
    Further Search for Hydroxyl Nests in Acid Dealuminated Zeolite Y,
    J. Phys. Chem. C 119 (2015) 8619-8625 ( abstract )
  93. Hong Chen, Yi-hong Ding, Hai-tao Yu, and Ying Xie,
    First-Principles Investigation of the Electronic Properties and Stabilities of the LaAlO3 (001) and (110) (1x1) Polar Terminations,
    J. Phys. Chem. C 119 (2015) 9364-9374 ( abstract )
  94. Evgeniy Papulovskiy et al.,
    Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations,
    J. Phys. Chem. C 119 (2015) 10400-10411 ( abstract )
  95. David C. Madden, Israel Temprano, Marco Sacchi, and Stephen J. Jenkins,
    Spontaneous Local Symmetry Breaking: A Conformational Study of Glycine on Cu{311},
    J. Phys. Chem. C 119 (2015) 13041-13049 ( abstract )
  96. Jian Zhang, Yuguo Xia, Li Zhang, Xiuling Jiao, and Dairong Chen,
    Insight into the Segregation Phenomenon in Metal-Cation-Doped Aluminum Sol during the Drying Process with NO3- as Counterions,
    J. Phys. Chem. C 119 (2015) 13915-13921 ( abstract )
  97. Shiqi Jiang et al.,
    Visible-Light Photocatalytic Activity of S-Doped α-Bi2O3,
    J. Phys. Chem. C 119 (2015) 14094-14101 ( abstract )
  98. Hans J. Jakobsen et al.,
    High-Field 17O MAS NMR Reveals 1J(17O-127I) with its Sign and the NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4,
    J. Phys. Chem. C 119 (2015) 14434-14442 ( abstract )
  99. F. Blobner et al.,
    Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability,
    J. Phys. Chem. C 119 (2015) 15455-15468 ( abstract )
  100. Lili Wang et al.,
    Dual-Mode Luminescence with Broad Near UV and Blue Excitation Band from Sr2CaMoO6:Sm3+ Phosphor for White LEDs,
    J. Phys. Chem. C 119 (2015) 15517-15525 ( abstract )
  101. Qiong Wu, Hao Chen, Guolin Xiong, Weihua Zhu, and Heming Xiao,
    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,
    J. Phys. Chem. C 119 (2015) 16500-16506 ( abstract )
  102. Dongmei Li et al.,
    High-Pressure Studies of Rubidium Azide by Raman and Infrared Spectroscopies,
    J. Phys. Chem. C 119 (2015) 16870-16878 ( abstract )
  103. Oliver Gindele, Anna Kimmel, Markys G. Cain, and Dorothy Duffy,
    Shell Model force field for Lead Zirconate Titanate Pb(Zr1-xTix)O3,
    J. Phys. Chem. C 119 (2015) 17784-17789 ( abstract )
  104. Erik G. Brandt and Alexander P. Lyubartsev,
    Systematic Optimization of a Force Field for Classical Simulations of TiO2-Water Interfaces,
    J. Phys. Chem. C 119 (2015) 18110-18125 ( abstract )
  105. Hongfei Li, Yuzheng Guo, and John Robertson,
    Calculation of TiO2 Surface and Subsurface Oxygen Vacancy by the Screened Exchange Functional,
    J. Phys. Chem. C 119 (2015) 18160-18166 ( abstract )
  106. Si-Min Xu et al.,
    Theoretical and Experimental Study on MIIMIII-Layered Double Hydroxides as Efficient Photocatalysts toward Oxygen Evolution from Water,
    J. Phys. Chem. C 119 (2015) 18823-18834 ( abstract )
  107. Yin-Cai Yang et al.,
    Electronic Structures and Photocatalytic Responses of SrTiO3(100) Surface Interfaced with Graphene, Reduced Graphene Oxide, and Graphane: Surface Termination Effect,
    J. Phys. Chem. C 119 (2015) 19095-19104 ( abstract )
  108. Zhifei Yan et al.,
    Two-Dimensional Ordering of Ionic Liquids Confined by Layered Silicate Plates via Molecular Dynamics Simulation,
    J. Phys. Chem. C 119 (2015) 19244-19252 ( abstract )
  109. Lu Wang et al.,
    Pressure-Induced Amorphization and Recrystallization of SnI2,
    J. Phys. Chem. C 119 (2015) 19312-19317 ( abstract )
  110. Li-Ping Ding, Peng Shao, Fang-Hui Zhang, Xiao-Fen Huang, and Tao-Li Yuan,
    Structure, Relative Stabilities, Physical Properties, and Hardness of Osmium Carbides with Various Stoichiometries: First-Principle Investigations,
    J. Phys. Chem. C 119 (2015) 21639-21648 ( abstract )
  111. Istvan Halasz, Bjorn Moden, Anton Petushkov, Jian-Jie Liang, and Mukesh Agarwal,
    Delicate Distinction between OH Groups on Proton-Exchanged H-Chabazite and H-SAPO-34 Molecular Sieves,
    J. Phys. Chem. C 119 (2015) 24046-24055 ( abstract )
  112. Matthew T. Dunstan, John M. Griffin, Frederic Blanc, Michal Leskes, and Clare P. Grey,
    Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations,
    J. Phys. Chem. C 119 (2015) 24255-24264 ( abstract )
  113. Siham Difi et al.,
    Mechanisms and Performances of Na1.5Fe0.5Ti1.5(PO4)3/C Composite as Electrode Material for Na-Ion Batteries,
    J. Phys. Chem. C 119 (2015) 25220-25234 ( abstract )
  114. Calum. N. Waterson, Julien O. Sindt, Jun Cheng, Peter A. Tasker, and Carole A. Morrison,
    First-Principles Study on Ligand Binding and Positional Disorder in Pentlandite,
    J. Phys. Chem. C 119 (2015) 25457-25468 ( abstract )
  115. Zhenyu Wang, Xin Chen, Yonghong Cheng, and Chunming Niu,
    Adsorption and Deposition of Li2O2 on the Pristine and Oxidized TiC Surface by First-principles Calculation,
    J. Phys. Chem. C 119 (2015) 25684-25695 ( abstract )
  116. Yijue Xu, Jasmine Viger-Gravel, Ilia Korobkov, and David L. Bryce,
    Mechanochemical Production of Halogen-Bonded Solids Featuring P=O...I-C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory,
    J. Phys. Chem. C 119 (2015) 27104-27117 ( abstract )
  117. J. R. Trail and R. J. Needs,
    Correlated electron pseudopotentials for 3d-transition metals,
    J. Chem. Phys. 142 (2015) 064110 ( abstract )
  118. Xiaoming Zhang, Liang Qiao, Weitao Zheng and Ping Liu,
    Stabilization of Pt monolayer catalysts under harsh conditions of fuel cells,
    J. Chem. Phys. 142 (2015) 194710 ( abstract )
  119. A. F. Goncharov et al.,
    Backbone NxH compounds at high pressures,
    J. Chem. Phys. 142 (2015) 214308 ( abstract )
  120. Qinglei Wang et al.,
    Pressure-induced reversible phase transition in thiourea dioxide crystal,
    J. Chem. Phys. 142 (2015) 244701 ( abstract )
  121. Li-Ming Yang, Matthew Dornfeld, Pik-Mai Hui, Thomas Frauenheim and Eric Ganz,
    Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared,
    J. Chem. Phys. 142 (2015) 244706 ( abstract )
  122. Vanessa J. Bukas, Shubhrajyoti Mitra, Jorg Meyer and Karsten Reuter,
    Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100),
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  280. Xue-Li Cao, Chun-Li Hu, Fang Kong, and Jiang-Gao Mao,
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    BaBi(SeO3)2Cl: a new polar material showing high second-harmonic generation efficiency enhanced by constructive alignment of chloride ions,
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    Solid state forms of 4-aminoquinaldine - from void structures with and without solvent inclusion to close packing,
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    Structural analyses of a K2O-rich KNbO3 melt and the mechanism of KNbO3 crystal growth,
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    Ultra-wideline 14N solid-state NMR as a method for differentiating polymorphs: glycine as a case study,
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  376. Pratik P. Upadhyay and Andrew D. Bond,
    Crystallization and disorder of the polytypic α1 and α2 polymorphs of piroxicam,
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  377. Stephen A. Moggach, William G. Marshall, David M. Rogers and Simon Parsons,
    How focussing on hydrogen bonding interactions in amino acids can miss the bigger picture: a high-pressure neutron powder diffraction study of ε-glycine,
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    Experimental and DFT studies on Sr-doped LaMnO3 catalysts for NOx storage and reduction,
    Catalysis Science & Technology 5 (2015) 2478-2485 ( abstract )
  380. Yuanyuan Qi, Jingjing Li, Dongju Zhang and Chengbu Liu,
    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 5 (2015) 3322-3332 ( abstract )
  381. Yue Peng, Weiwei Yu, Wenkang Su, Xu Huang, Junhua Li,
    An experimental and DFT study of the adsorption and oxidation of NH3 on a CeO2 catalyst modified by Fe, Mn, La and Y,
    Catalysis Today 242 (2015) 300-307 ( abstract )
  382. Jun Li, Kazunari Yoshizawa,
    Mechanistic aspects in the direct synthesis of hydrogen peroxide on PdAu catalyst from first principles,
    Catalysis Today 248 (2015) 142-148 ( abstract )
  383. Gerardo Vitale, Hector Guzman, Maria L. Frauwallner, Carlos E. Scott, Pedro Pereira-Almao,
    Synthesis of nanocrystalline molybdenum carbide materials and their characterization,
    Catalysis Today 250 (2015) 123-133 ( abstract )
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    High-performance heterostructured CdS/Ba1-xSrxTiO3 system with unique synergism for photocatalytic H2 evolution,
    Applied Catalysis A 493 (2015) 58-67 ( abstract )
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    Facile in-suit synthesis of Ag/AgVO3 one-dimensional hybrid nanoribbons with enhanced performance of plasmonic visible-light photocatalysis,
    Applied Catalysis B 163 (2015) 288-297 ( abstract )
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    Fabrication of a novel bifunctional material of BiOI/Ag3VO4 with high adsorption-photocatalysis for efficient treatment of dye wastewater,
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  387. Hisayoshi Kobayashia, Shinya Higashimoto,
    DFT study on the reaction mechanisms behind the catalytic oxidation of benzyl alcohol into benzaldehyde by O2 over anatase TiO2 surfaces with hydroxyl groups: Role of visible-light irradiation,
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  388. K. Haddadi, A. Bouhemadou, S. Bin-Omran, S. Maabed & R. Khenata,
    An ab initio study of the structural, elastic, electronic and optical properties of the newly synthesized nitridoaluminate LiCaAlN2,
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  389. Yixian Wang, Yan Cheng, Xi He, Guangfu Ji & Xiangrong Chen,
    Pressure effects on structural, elastic and electronic properties of BaZnO2: first-principles study,
    Philosophical Magazine 95 (2015) 64-78 ( abstract )
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    Predictions of mechanical and thermodynamic properties of Mg17Al12 and Mg2Sn from first-principles calculations,
    Philosophical Magazine 95 (2015) 1626-1645 ( abstract )
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    Structural properties, phase stability, elastic properties and electronic structures of Cu-Ti intermetallics,
    Philosophical Magazine 95 (2015) 3535-3553 ( abstract )
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    Spherical and Sheetlike Ag/AgCl Nanostructures: Interesting Photocatalysts with Unusual Facet-Dependent yet Substrate-Sensitive Reactivity,
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    Light Metals on Oxygen-Terminated Diamond (100): Structure and Electronic Properties,
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    Insights into Enhanced Visible-Light Photocatalytic Hydrogen Evolution of g-C3N4 and Highly Reduced Graphene Oxide Composite: The Role of Oxygen,
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    Computational Identification and Experimental Realization of Lithium Vacancy Introduction into the Olivine LiMgPO4,
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    Mapping Out Chemically Similar, Crystallographically Nonequivalent Hydrogen Sites in Metal-Organic Frameworks by 1H Solid-State NMR Spectroscopy,
    Chemistry of Materials 27 (2015) 3306-3316 ( abstract )
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    Joint Experimental and Computational 17O and 1H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics,
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    Polar Polymorphism: α-, β, and γ-Pb2Ba4Zn4B14O31 - Synthesis, Characterization, and Nonlinear Optical Properties,
    Chemistry of Materials 27 (2015) 4779-4788 ( abstract )
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    Probing the Charge Storage Mechanism of a Pseudocapacitive MnO2 Electrode Using in Operando Raman Spectroscopy,
    Chemistry of Materials 27 (2015) 6608-6619 ( abstract )
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    Monitoring and Understanding the Paraelectric-Ferroelectric Phase Transition in the Metal-Organic Framework [NH4][M(HCOO)3] by Solid-State NMR Spectroscopy,
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    Pressure-induced semiconductor-to-metal transition in Mg2Sn with the modified Becke-Johnson potential,
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    Towards fully compensated ferrimagnetic spin gapless semiconductors for spintronic applications,
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    New spin injection scheme based on spin gapless semiconductors: A first-principles study,
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    First-principles investigation on Cu/ZnO catalyst precursor: Energetic, structural and electronic properties of Zn-doped Cu2(OH)2CO3,
    Computational Materials Science 96 (2015) 1-9 ( abstract )
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    Electronic and dielectric properties of Ruddlesden-Popper type and Magneli type SrTiO3,
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    Theoretical investigation on the interaction of subnano platinum clusters with graphene using DFT methods,
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  410. Huaiyong Zhang, Yan Cheng, Mei Tang, Xiangrong Chen, Guangfu Ji,
    First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Sb2Te3 under pressure,
    Computational Materials Science 96 (2015) 342-347 ( abstract )
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    Elastic and electronic properties of Imm2- and I-4m2-BCN,
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  412. Jun-ichi Tani, Hiroyasu Kido,
    Investigation of structural, elastic, and lattice-dynamical properties of Ca2Si, Ca2Ge, and Ca2Sn based on first-principles density functional theory,
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    Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A = Ca, Sr and Ba) compounds from first principles calculations,
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  414. Dongliang Liu, Jianguo Deng, Yongzhong Jin,
    Interactions of water molecule with HfB2 and TaB2 (0 0 0 1) surfaces: A first-principles investigation,
    Computational Materials Science 97 (2015) 116-120 ( abstract )
  415. Zhaoning Li, Weiping Wang, Shicao Zhao,
    Mn-Mn interaction induced metallic or insulating character of doped silicon: An ab initio study,
    Computational Materials Science 97 (2015) 186-192 ( abstract )
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    Dehydrogenation thermodynamics of magnesium hydride doped with transition metals: Experimental and theoretical studies,
    Computational Materials Science 98 (2015) 211-219 ( abstract )
  417. M.J. Peng, Y.H. Duan, Y. Sun,
    Anisotropic elastic properties and electronic structure of Sr-Pb compounds,
    Computational Materials Science 98 (2015) 311-319 ( abstract )
  418. Mei Sun, Yanhua Yin, Zhikang Pang,
    Predicted new structures of polymeric nitrogen under 100-600 GPa,
    Computational Materials Science 98 (2015) 399-404 ( abstract )
  419. Ji-Dong Zhang, Xin-Lu Cheng,
    Theoretical investigations of structural, elastic and electronic properties of M2N3 (M = Zr, Hf, W and Re) with U2S3 structure,
    Computational Materials Science 99 (2015) 43-46 ( abstract )
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    New template for Li and Ca decoration and hydrogen adsorption on graphene-like SiC: A first-principles study,
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    Atomic geometry and electronic structures of Be-doped and Be-, O-codoped Ga0.75Al0.25N,
    Computational Materials Science 99 (2015) 306-315 ( abstract )
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    Structural, anisotropic elastic and electronic properties of Sr-Zn binary system intermetallic compounds: A first-principles study,
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    First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes,
    Computational Materials Science 101 (2015) 1-7 ( abstract )
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    On the possibility of p-type doping of SnO2 with Mg: A first-principles study,
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    First-principles calculation on LaAlO3 as the heterogeneous nucleus of TiC,
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    Effects of different concentration S-doping on the structural stability and electronic structures of delafossite CuAlO2,
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    DFT study of structural, elastic properties and thermodynamic parameters of Bi2S3 under hydrostatic pressures,
    Computational Materials Science 101 (2015) 301-312 ( abstract )
  429. Qing-Bo Wang, Cui Zhou, Juan Wu, Tao Lu, Kai-Hua He,
    GGA+U study of the electronic and optical properties of hexagonal BN phase ZnO under pressure,
    Computational Materials Science 102 (2015) 196-201 ( abstract )
  430. Feng Li, Yu-Hong Man, Chun-Mei Li, Jun-Peng Wang, Zhi-Qian Chen,
    Mechanical properties, minimum thermal conductivity, and anisotropy in bc-structure superhard materials,
    Computational Materials Science 102 (2015) 327-337 ( abstract )
  431. Shuai Liu, Yongzhong Zhan,
    Insight into structural, mechanical and thermodynamic properties of zirconium boride from first-principles calculations,
    Computational Materials Science 103 (2015) 111-115 ( abstract )
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    d0 half-metallicity of DO3-type XN3 (X = Na, K and Rb): A first-principle study,
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    Effects of distributions of Al, Zn and Al+Zn atoms on the strengthening potency of Mg alloys: A first-principles calculations,
    Computational Materials Science 104 (2015) 23-28 ( abstract )
  434. Guoliang Wang, Yefei Li, Yimin Gao, Yonghong Cheng, Shengqiang Ma,
    Theoretical study of structural, mechanical, thermal and electronic properties of Ti3B4 with Ta3B4 structure under high pressure,
    Computational Materials Science 104 (2015) 29-34 ( abstract )
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    Phase diagram, mechanical and thermodynamics properties of metallic Co under high temperature and high pressure,
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    First-principles study of structural, elastic and electronic properties of ZrIr alloy,
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    Ab initio investigation of the Nb-Al system,
    Computational Materials Science 107 (2015) 116-121 ( abstract )
  439. Jiangni Yun, Zhiyong Zhang, Junfeng Yan, Wu Zhao, Manzhang Xu,
    First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ-graphyne,
    Computational Materials Science 108 (2015) 147-152 ( abstract )
  440. Yong Pan, Huawei Huang, Xia Wang, Yuanhua Lin,
    Phase stability and mechanical properties of hafnium borides: A first-principles study,
    Computational Materials Science 109 (2015) 1-6 ( abstract )
  441. Jun Yang, Jing Feng, Meng Zhao, Xiaorui Ren, Wei Pan,
    Electronic structure, mechanical properties and anisotropy of thermal conductivity of Y-Si-O-N quaternary crystals,
    Computational Materials Science 109 (2015) 231-239 ( abstract )
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    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 109 (2015) 293-299 ( abstract )
  443. Fang Wang, Kun Cao, Yi Wu, Greta R. Patzke, Ying Zhou,
    Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis,
    Journal of Molecular Modeling 21 (2015) 48 ( abstract )
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    Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study,
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    DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion,
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  447. Huimin Xianga, Zhihai Fenga, Zhongping Lia and Yanchun Zhou,
    Theoretical investigations on mechanical and thermal properties of MSiO4 (M = Zr, Hf),
    Journal of Materials Research 30 (2015) 2030-2039 ( abstract )
  448. Yiran Li, Jiemin Wang and Jingyang Wang,
    Approaching extremely low thermal conductivity by crystal structure engineering in Mg2Al4Si5O18,
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  449. Yonghong Hu et al.,
    The impact of Mg content on the structural, electrical and optical properties of MgZnO alloys: A first principles study,
    Current Applied Physics 15 (2015) 423-428 ( abstract )
  450. Xiaofeng Li, Yaping Tao, Ziyu Hu, Shengli Zhang,
    Physical properties of tetragonal transition-metal borides Nb2MB2 (M = Mo, W, Re or Os) with a new superstructure,
    Current Applied Physics 15 (2015) 970-976 ( abstract )
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    Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2IrZ (Z = Al, Ga, In),
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  452. Yuping Duan, Qun Xi, Yahong Zhang, Ming Wen, Tongmin Wang,
    The thermal stability and microwave electromagnetic properties of Mn4N,
    Applied Physics A 120 (2015) 1075-1081 ( abstract )
  453. Mesfin A. Kebede, Maje J. Phasha, Niki Kunjuzwa, Mkhulu K. Mathe, Kenneth I. Ozoemena,
    Solution-combustion synthesized aluminium-doped spinel (LiAlxMn2-xO4) as a high-performance lithium-ion battery cathode material,
    Applied Physics A 121 (2015) 51-57 ( abstract )
  454. Qiong Wu, Weihua Zhu, Heming Xiao,
    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 26 (2015) 477-484 ( abstract )
  455. Ling Qiu et al.,
    DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions,
    Structural Chemistry 26 (2015) 845-858 ( abstract )
  456. Jeffery A. Greathouse et al.,
    Methylene blue adsorption on the basal surfaces of kaolinite: Structure and thermodynamics from quantum and classical molecular simulation,
    Clays and Clay Minerals 63 (2015) 185-198 ( abstract )
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    Characterization of the physicochemical properties of novel SnS2 with cubic structure and diamond-like Sn sublattice,
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    Ab initio investigation of the intermetallics in the Nb-Sn binary system,
    Acta Materialia 86 (2015) 23-33 ( abstract )
  459. Yang Li, JiaHao Li, BaiXin Liu,
    Homogeneous shear-driven reversible α-to-α' phase transformation and superelasticity of titanium investigated by molecular dynamics simulations,
    Acta Materialia 93 (2015) 105-113 ( abstract )
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    Structural and electronic properties of Σ7 grain boundaries in α-Al2O3,
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  461. Hiromi Nakano, Motohiro Yuasa, Hiroyuki Miyamoto, Naoki Miyazawa, Mamoru Mabuchi,
    Extraordinary diffusion in Co/Cu grain boundaries,
    Scripta Materialia 101 (2015) 52-55 ( abstract )
  462. N.C. Eurich, P.D. Bristowe,
    Segregation of alloying elements to intrinsic and extrinsic stacking faults in γ'-Ni3Al via first principles calculations,
    Scripta Materialia 102 (2015) 87-90 ( abstract )
  463. M.K. Bradley, D.P. Woodruff, J. Robinson, D.C. Sheppard, A. Hentz,
    Adsorbate-induced surface stress, surface strain and surface reconstruction: CH3S on Cu(100) and Cu(111),
    Surface Science 635 (2015) 27-36 ( abstract )
  464. Wenzhe Yu, Shang-Peng Gao,
    Effect of configuration and biaxial strain to electronic structure of half-fluorinated graphene,
    Surface Science 635 (2015) 78-84 ( abstract )
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    First-principles calculation of W/WC interface: Atomic structure, stability and electronic properties,
    Applied Surface Science 324 (2015) 205-211 ( abstract )
  466. Na Liu, Xueye Wang, Yali Wan,
    First principle calculations of nitric oxide on metallic Pt (1 1 1) and Pt (1 0 0), and bimetallic Au/Pt (1 1 1) and Au/Pt (1 0 0) surfaces,
    Applied Surface Science 328 (2015) 591-595 ( abstract )
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    First principle calculations of hexyl thiolate monolayer on Au(1 1 1),
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  468. Juan Wang, Shuwei Xia, Liangmin Yu,
    Structure and bonding nature of [PbCl]+ adsorption on the kaolinite (0 0 1) surface in aqueous system,
    Applied Surface Science 330 (2015) 411-417 ( abstract )
  469. Mingzhu Yang, Feng Shi, Benkang Chang, Hongchang Cheng, Meishan Wang,
    A DFT study of atomic geometry and electronic structures for oxidized Al0.25Ga0.75N (0 0 1) (2x2) reconstruction surfaces,
    Applied Surface Science 333 (2015) 201-206 ( abstract )
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    Structure of CO2 monolayer on KCl(1 0 0),
    Applied Surface Science 339 (2015) 1-8 ( abstract )
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    Applied Surface Science 339 (2015) 28-35 ( abstract )
  472. Tianyu Feng, Youlong Xu, Zhengwei Zhang, Shengchun Mao,
    Fluorinion transfer in silver-assisted chemical etching for silicon nanowires arrays,
    Applied Surface Science 347 (2015) 421-427 ( abstract )
  473. Bingcheng Luo, Xiaohui Wang, Enke Tian, Guowu Li, Longtu Li,
    Structural and electronic properties of cubic KNbO3 (0 0 1) surfaces: A first-principles study,
    Applied Surface Science 351 (2015) 558-564 ( abstract )
  474. Ya-Jing Ye, Yang-Yang Liu, Da-Chuan Yin,
    Study of the growth kinetics of biomimetically grown hydroxyapatite coatings in large gradient magnetic fields,
    Applied Surface Science 351 (2015) 594-599 ( abstract )
  475. Longchen Cui, Zhibin Lu, Liping Wang,
    Exploring the low-friction mechanism of CNx films in inert atmospheres by first-principles calculations,
    Applied Surface Science 356 (2015) 1082-1085 ( abstract )
  476. Yan-Ju Yang, Bo-Tao Teng, Ya Liu, Xiao-Dong Wen,
    Crotonaldehyde adsorption on Ir(1 1 1), an interesting trans- and cis-configuration transformation,
    Applied Surface Science 357 (2015) 369-375 ( abstract )
  477. Jinfeng Zhang, Weilai Yu, Jianjun Liu, Baoshun Liu,
    Illustration of high-active Ag2CrO4 photocatalyst from the first-principle calculation of electronic structures and carrier effective mass,
    Applied Surface Science 358 (2015) 457-462 ( abstract )
  478. Keith Refson and Stewart F. Parker,
    Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic-DFT,
    ChemistryOpen 4 (2015) 620-625 ( abstract )
  479. Yulia G. Polynskaya, Daria A. Pichugina, Nikolay E. Kuzmenko,
    Correlation between electronic properties and reactivity toward oxygen of tetrahedral gold-silver clusters,
    Computational and Theoretical Chemistry 1055 (2015) 61-67 ( abstract )
  480. Minhua Zhang, Zhongfeng Geng, Yingzhe Yu,
    Density Functional Theory (DFT) study on the pyrolysis of cellulose: The pyran ring breaking mechanism,
    Computational and Theoretical Chemistry 1067 (2015) 13-23 ( abstract )
  481. Wen-Hua Yang, Wen-Cai Lu, Xu-Yan Xue, Qin-Jun Zang,
    A theoretical study on CO sensing mechanism of In-doped SnO2 (1 1 0) surface,
    Computational and Theoretical Chemistry 1069 (2015) 119-124 ( abstract )
  482. C. Gueneau, J.-L. Fleche,
    Thermodynamic assessment of the cesium-oxygen system by coupling density functional theory and CALPHAD approaches,
    CALPHAD 49 (2015) 67-78 ( abstract )
  483. Hiroshi Yamawaki, Hiroshi Fujihisa, Yoshito Gotoh, Satoshi Nakano,
    Phase boundaries and molar volumes of high-temperature and high-pressure phase V of LiBH4,
    Journal of Physics and Chemistry of Solids 76 (2015) 40-44 ( abstract )
  484. J.M. Henriques, C.A. Barboza, E.L. Albuquerque, U.L. Fulco, E. Moreira,
    Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2,
    Journal of Physics and Chemistry of Solids 76 (2015) 45-50 ( abstract )
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  489. Lotfali Saghatforoush, Akbar Bakhtiari, Hojjat Gheleji,
    Synthesis, X-ray crystal structure, optical properties and DFT studies of a new 2D layered iodide bridged Pb(II) coordination polymer with 2,3-bis(2-pyridyl)pyrazine,
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  490. Sayonara Eliziario Nunes, Chun-Hai Wang, Karwei So, John S.O. Evans, Ivana Radosavljevic Evans,
    Bismuth zinc vanadate, BiZn2VO6: New crystal structure type and electronic structure,
    Journal of Solid State Chemistry 222 (2015) 12-17 ( abstract )
  491. Santao Qi, Chuan-Hui Zhang, Bao Chen, Jiang Shen, Nanxian Chen,
    First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy,
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    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,
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    New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure,
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    Far infrared spectra of solid state l-serine, l-threonine, l-cysteine, and l-methionine in different protonation states,
    Spectrochimica Acta Part A 150 (2015) 301-307 ( abstract )
  498. Rita Baddour-Hadjean, Mikhail B. Smirnov, V. Yu Kazimirov, Konstantin S. Smirnov and Jean-Pierre Pereira-Ramos,
    The Raman spectrum of the γ'-V2O5 polymorph: a combined experimental and DFT study,
    Journal of Raman Spectroscopy 46 (2015) 406-412 ( abstract )
  499. Yuelei Bai, Xiaodong He and Rongguo Wang,
    Lattice dynamics of Al-containing MAX-phase carbides: a first-principle study,
    Journal of Raman Spectroscopy 46 (2015) 784-794 ( abstract )
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    Anomalous chemical shifts in X-ray photoelectron spectra of sulfur-containing compounds of silver (I) and (II),
    Journal of Electron Spectroscopy and Related Phenomena 202 (2015) 38-45 ( abstract )
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    Navigating the Waters of Unconventional Crystalline Hydrates,
    Molecular Pharmaceutics 12 (2015) 3069-3088 ( abstract )
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    Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR,
    Molecular Pharmaceutics 12 (2015) 4146-4153 ( abstract )
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    Solid-State NMR as an Effective Method of Polymorphic Analysis: Solid Dosage Forms of Clopidogrel Hydrogensulfate,
    Journal of Pharmaceutical Sciences 104 (2015) 106-113 ( abstract )
  504. Edyta Pindelska, Lukasz Szeleszczuk, Dariusz Maciej Pisklak, Zbigniew Majka and Waclaw Kolodziejski,
    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 104 (2015) 2285-2292 ( abstract )
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    Crystal Structure and Desolvation Behaviour of the Tadalafil Monosolvates with Acetone and Methyl Ethyl Ketone,
    Journal of Pharmaceutical Sciences 104 (2015) 3782-3788 ( abstract )
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    Impact of structural differences in carcinopreventive agents indole-3-carbinol and 3,3'-diindolylmethane on biological activity. An X-ray, 1H-14N NQDR, 13C CP/MAS NMR, and periodic hybrid DFT study,
    European Journal of Pharmaceutical Sciences 77 (2015) 141-153 ( abstract )
  507. Jiri Czernek,
    On the solid-state NMR spectra of naproxen,
    Chemical Physics Letters 619 (2015) 230-235 ( abstract )
  508. L.P. Han, Q.Q. Dai,
    Electronic and magnetic properties of AGNRs with different edge configurations of 558 grain boundary,
    Chemical Physics Letters 623 (2015) 60-67 ( abstract )
  509. Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu,
    Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO2,
    Chemical Physics Letters 633 (2015) 181-185 ( abstract )
  510. R.C.R. Santos, E. Longhinotti, V.N. Freire, R.B. Reimberg, E.W.S. Caetano,
    Elucidating the high-k insulator α-Al2O3 direct/indirect energy band gap type through density functional theory computations,
    Chemical Physics Letters 637 (2015) 172-176 ( abstract )
  511. Masae Takahashi, Yoichi Ishikawa,
    Terahertz vibrations of crystalline a-D-glucose and the spectral change in mutual transitions between the anhydride and monohydrate,
    Chemical Physics Letters 642 (2015) 29-34 ( abstract )
  512. Jian-ying Zhang and Xue-Dong Gong,
    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 [5.5.0.03,11.05,9]dodecane,
    Journal of Physical Organic Chemistry 28 (2015) 577-585 ( abstract )
  513. Prayoonsak Pluengphon, Thiti Bovornratanaraks, Sornthep Vannarat, Udomsilp Pinsook,
    Ab initio study of electronic density of state and photoabsorption of Ga1-xMnxAs under pressure,
    Solid State Communications 202 (2015) 19-23 ( abstract )
  514. C.-G. Ma, M.G. Brik,
    First principles studies of the structural, electronic and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals,
    Solid State Communications 203 (2015) 69-74 ( abstract )
  515. Bingyun Ao, Zhengjun Zhang, Tao Tang, Yiping Zhao,
    Roles of Cu concentration in the photocatalytic activities of Cu-doped TiO2 from GGA+U calculations,
    Solid State Communications 204 (2015) 23-27 ( abstract )
  516. Hui Li et al.,
    Phonon and electronic properties of Ti2SiC from first-principles calculations,
    Solid State Communications 204 (2015) 37-40 ( abstract )
  517. Yifei Chen et al.,
    Electronic structures and magnetic properties in Ti-doped ZnS,
    Solid State Communications 205 (2015) 9-13 ( abstract )
  518. Qi-Jun Liu, Hao Tian, Zheng-Tang Liu,
    Mechanical properties and electronic structures of the Hf-Si system: First-principles calculations,
    Solid State Communications 205 (2015) 39-45 ( abstract )
  519. Jinping Li, Hantao Lu, Yuhan Li, Songhe Meng, Yumin Zhang,
    First-principles generalized gradient approximation (GGA) +U studies of electronic structure and optical properties in cubic ZrO2,
    Solid State Communications 211 (2015) 38-42 ( abstract )
  520. Qianqian Lv et al.,
    Phase transition in crystal hydrogen under high pressure,
    Solid State Communications 217 (2015) 6-12 ( abstract )
  521. Prayoonsak Pluengphon, Thiti Bovornratanaraks,
    Phase stability and elastic properties of CuGaSe2 under high pressure,
    Solid State Communications 218 (2015) 1-5 ( abstract )
  522. K. Kotmool, T. Bovornratanaraks, K. Yoodee,
    Ab initio study of structural phase transformations and band gap of chalcopyrite phase in AgInTe2 under high pressure,
    Solid State Communications 220 (2015) 25-30 ( abstract )
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    Unusual site preference of Cu in Ni2-based Heusler alloys Ni2CuSb and Ni2CuSn,
    Solid State Communications 222 (2015) 23-27 ( abstract )
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    Effects of inverse degree on electronic structure and electron energy-loss spectrum in zinc ferrites,
    Solid State Communications 223 (2015) 12-15 ( abstract )
  525. Y.L. Su, Q.Y. Zhang, C.Y. Pu, X. Tang, J.J. Zhao,
    First-principles study on the lattice dynamics of the layered ZnO in comparison with the wurtzite structure,
    Solid State Communications 223 (2015) 19-23 ( abstract )
  526. Ji-Dong Zhang, Xiao-Yu Huang,
    Theoretical investigations of structural, electronic and elastic properties of U2S3 type Nb2N3 under high pressure,
    Physica B: Condensed Matter 456 (2015) 5-8 ( abstract )
  527. F. Parvin, M.A. Hossain, M.S. Ali, A.K.M.A. Islam,
    Mechanical, electronic, optical, thermodynamic properties and superconductivity of ScGa3,
    Physica B: Condensed Matter 457 (2015) 320-325 ( abstract )
  528. Shibo Zhao, Jianping Long,
    Theoretical investigation of the electronic structure, optical, elastic and thermodynamics properties of a newly binary boron nitride (T-B3N3),
    Physica B: Condensed Matter 459 (2015) 134-139 ( abstract )
  529. Y.J. Zhang et al.,
    The structural and magnetic properties of Fe2-xNiGa1+x Heusler alloys,
    Physica B: Condensed Matter 462 (2015) 93-96 ( abstract )
  530. Chi-Pui Tang, Jie Cao, Shi-Jie Xiong,
    Stable porous crystalline silicon with nanotubular structure: A predicted allotrope with direct band gap,
    Physica B: Condensed Matter 466-467 (2015) 59-63 ( abstract )
  531. Jin-Jin Cao, Xiao-Fan Gou, Xiao-Li Yuan,
    The elastic, electronic and thermodynamic properties of PdTe under high pressure from first-principles calculations,
    Physica C: Superconductivity and its Applications 509 (2015) 34-41 ( abstract )
  532. Chen Sun et al.,
    Density functional study of α-graphyne derivatives: Energetic stability, atomic and electronic structure,
    Physica E: Low-dimensional Systems and Nanostructures 70 (2015) 190-197 ( abstract )
  533. Zhi-Gang Shao, Zhen-Long Sun,
    Optical properties of α-, β-, γ-, and 6,6,12-graphyne structures: First-principle calculations,
    Physica E: Low-dimensional Systems and Nanostructures 74 (2015) 438-442 ( abstract )
  534. Hui Zhao, Shengjie Dong, Yan Song,
    First-principles Studies on Electronic and Magnetic Properties of IA-IIIA and IA-IVA Compounds with Zinc-Blende and Wurtzite Structures,
    Journal of Superconductivity and Novel Magnetism 28 (2015) 1535-1541 ( abstract )
  535. B. S. Chen et al.,
    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 28 (2015) 1559-1564 ( abstract )
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    First-Principles Study of Magnetic Properties and Martensitic Transformation of Pd - Mn - Sn Magnetic Shape Memory Alloys,
    Journal of Superconductivity and Novel Magnetism 28 (2015) 1639-1643 ( abstract )
  537. Huiyu Yan, Yanrui Guo, Qinggong Song, Yifei Chen, Songqing Guo,
    Electronic Structure and Ferromagnetic Properties of Mg-Doped Cubic BN from First-Principles Calculation,
    Journal of Superconductivity and Novel Magnetism 28 (2015) 2425-2430 ( abstract )
  538. Chaozhu Shu, Jianping Long, Shuangjie Li, Wenge Yang,
    Theoretical Investigation of the Newly Noncentrosymmetric Superconductor SrAuSi3 via First Principles,
    Journal of Superconductivity and Novel Magnetism 28 (2015) 3235-3241 ( abstract )
  539. Li Zhang, X.T. Wang, H. Rozale, Jian-wei Lu, Li-ying Wang,
    Prediction of d0 Half-Metallic Properties in CsMgS2 Full-Heusler Compound from First-Principle Calculations,
    Journal of Superconductivity and Novel Magnetism 28 (2015) 3701-3705 ( abstract )
  540. Irene Hernandez-Rodriguez, Jorge M. Garcia, Jose A. Martin-Gago, Pedro L. de Andres, Javier Mendez,
    Graphene growth on Pt(111) and Au(111) using a MBE carbon solid-source,
    Diamond and Related Materials 57 (2015) 58-62 ( abstract )
  541. Qing Ni, Hong Ye,
    First-principles Investigation on Diffusion Mechanism of Zinc in n-GaSb,
    Energy Procedia 75 (2015) 2175-2180 ( abstract )
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    Design of Hydrophilic Metal Organic Framework Water Adsorbents for Heat Reallocation,
    Advanced Materials 27 (2015) 4775-4780 ( abstract )
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    All-Metallic Vertical Transistors Based on Stacked Dirac Materials,
    Advanced Functional Materials 25 (2015) 68-77 ( abstract )
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    Efficient Field Emission from Vertically Aligned Cu2O1-δ(111) Nanostructure Influenced by Oxygen Vacancy,
    Advanced Functional Materials 25 (2015) 947-956 ( abstract )
  545. Jie Li, Kun Zhao, Ying Yu and Lizhi Zhang,
    Facet-Level Mechanistic Insights into General Homogeneous Carbon Doping for Enhanced Solar-to-Hydrogen Conversion,
    Advanced Functional Materials 25 (2015) 2189-2201 ( abstract )
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    One-Step Self-Assembly Fabrication of High Quality NixMg1-xO Bowl-Shaped Array Film and Its Enhanced Photocurrent by Mg2+ Doping,
    Advanced Functional Materials 25 (2015) 3256-3263 ( abstract )
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    Atomic Disorders Induced by Silver and Magnesium Ion Migrations Favor High Thermoelectric Performance in α-MgAgSb-Based Materials,
    Advanced Functional Materials 25 (2015) 6478-6488 ( abstract )
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    Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces,
    Advanced Engineering Materials 17 (2015) 211-215 ( abstract )
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    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 1 (2015) 1400015 ( abstract )
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    Two-dimensional electron gas in the KNbO3:Y ultrathin film,
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    Structural evolution, mechanical properties, and electronic structure of Al-Mg-Si compounds from first principles,
    Journal of Materials Science 50 (2015) 6498-6509 ( abstract )
  552. Huayan Zheng, Jiao Li, Xiaochao Zhang, Zhong Li, Kechang Xie,
    Structural and electronic properties of Cu-doped Zn5(OH)6(CO3)2 from first principles,
    Journal of Materials Science 50 (2015) 6794-6807 ( abstract )
  553. Mengjiang Xing, Binhua Li, Zhengtao Yu, Qi Chen,
    C2/m-carbon: structural, mechanical, and electronic properties,
    Journal of Materials Science 50 (2015) 7104-7114 ( abstract )
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    High pressure synthesis of Te-doped CoSb3 with enhanced thermoelectric performance,
    Journal of Materials Science: Materials in Electronics 26 (2015) 385-391 ( abstract )
  555. Hongchen Du,
    Theoretical study on the molecular and crystal structures of nitrogen trifluoride and its adduct with BF3,
    Journal of Chemical Sciences 127 (2015) 1491-1496 ( abstract )
  556. Max J. Hoffmann, Matthias Scheffler, and Karsten Reuter,
    Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO,
    ACS Catalysis 5 (2015) 1199-1209 ( abstract )
  557. Liming Sun et al.,
    Enhanced Visible-Light Photocatalytic Activity of BiOI/BiOCl Heterojunctions: Key Role of Crystal Facet Combination,
    ACS Catalysis 5 (2015) 3540-3551 ( abstract )
  558. Shin-Ae Park, Hankwon Lim, and Yong-Tae Kim,
    Enhanced Oxygen Reduction Reaction Activity Due to Electronic Effects between Ag and Mn3O4 in Alkaline Media,
    ACS Catalysis 5 (2015) 3995-4002 ( abstract )
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    Anionic Group Self-Doping as a Promising Strategy: Band-Gap Engineering and Multi-Functional Applications of High-Performance CO32--Doped Bi2O2CO3,
    ACS Catalysis 5 (2015) 4094-4103 ( abstract )
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    Cu-Decorated Ru Catalysts Supported on Layered Double Hydroxides for Selective Benzene Hydrogenation to Cyclohexene,
    ChemCatChem 7 (2015) 846-855 ( abstract )
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    Selective Stereochemical Catalysis Controlled by Specific Atomic Arrangement of Ordered Alloys,
    ChemCatChem 7 (2015) 3472-3479 ( abstract )
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    Fabrication of Multiple Heterojunctions with Tunable Visible-Light-Active Photocatalytic Reactivity in BiOBr-BiOI Full-Range Composites Based on Microstructure Modulation and Band Structures,
    ACS Appl. Mater. Interfaces 7 (2015) 482-492 ( abstract )
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    Polyaniline-Decorated {001} Facets of Bi2O2CO3 Nanosheets: In Situ Oxygen Vacancy Formation and Enhanced Visible Light Photocatalytic Activity,
    ACS Appl. Mater. Interfaces 7 (2015) 730-737 ( abstract )
  564. Jie-Jie Chen, Wei-Kang Wang, Wen-Wei Li, Dan-Ni Pei, and Han-Qing Yu,
    Roles of Crystal Surface in Pt-Loaded Titania for Photocatalytic Conversion of Organic Pollutants: A First-Principle Theoretical Calculation,
    ACS Appl. Mater. Interfaces 7 (2015) 12671-12678 ( abstract )
  565. Sangbaek Park, Hee Jo Song, Chan Woo Lee, Sung Won Hwang, and In Sun Cho,
    Enhanced Photocatalytic Activity of Ultrathin Ba5Nb4O15 Two-Dimensional Nanosheets,
    ACS Appl. Mater. Interfaces 7 (2015) 21860-21867 ( abstract )
  566. Yuzheng Guo, Dameng Liu, and John Robertson,
    3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides,
    ACS Appl. Mater. Interfaces 7 (2015) 25709-25715 ( abstract )
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    Prediction of Stable Ruthenium Silicides from First-Principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties,
    ACS Appl. Mater. Interfaces 7 (2015) 26776-26782 ( abstract )
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    Electrocatalytic Zinc Composites as the Efficient Counter Electrodes of Dye-Sensitized Solar Cells: Study on the Electrochemical Performances and Density Functional Theory Calculations,
    ACS Appl. Mater. Interfaces 7 (2015) 28254-28263 ( abstract )
  569. Robert J. Friederichs, Helen F. Chappell, David V. Shepherd, Serena M. Best,
    Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite,
    Journal of the Royal Society: Interface 12 (2015) 20150190 ( abstract )
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    Layer-Dependent Nonlinear Optical Properties and Stability of Non-Centrosymmetric Modification in Few-Layer GaSe Sheets,
    Angewandte Chemie International Edition 54 (2015) 1185-1189 ( abstract )
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    Assessing the Viability of Extended Nonmetal Atom Chains in MnF4n+2 (M=S and Se),
    Angewandte Chemie International Edition 54 (2015) 1476-1480 ( abstract )
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    Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions,
    Angewandte Chemie International Edition 54 (2015) 3112-3115 ( abstract )
  573. P. Andrew Williams, Colan E. Hughes and Kenneth D. M. Harris,
    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 54 (2015) 3973-3977 ( abstract )
  574. Sangen Zhao et al.,
    Tailored Synthesis of a Nonlinear Optical Phosphate with a Short Absorption Edge,
    Angewandte Chemie International Edition 54 (2015) 4217-4221 ( abstract )
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    Superstructure of a Substituted Zeolitic Imidazolate Metal-Organic Framework Determined by Combining Proton Solid-State NMR Spectroscopy and DFT Calculations,
    Angewandte Chemie International Edition 54 (2015) 5971-5976 ( abstract )
  576. Martin R. Kotyrba, Eduardo Cuervo-Reyes, and Reinhard Nesper,
    YAlC: A Bonding Chameleon with Heteropolyacetylene Features,
    Angewandte Chemie International Edition 54 (2015) 9606-9609 ( abstract )
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    Energy Migration Upconversion in Manganese(II)-Doped Nanoparticles,
    Angewandte Chemie International Edition 54 (2015) 13312-13317 ( abstract )
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    Nanostructured Ni2P as a Robust Catalyst for the Hydrolytic Dehydrogenation of Ammonia-Borane,
    Angewandte Chemie International Edition 54 (2015) 15725-15729 ( abstract )
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    Synthesis of NiGa2O4 Octahedron Nanocrystal with Exposed {111} Facets and Enhanced Efficiency of Photocatalytic Water Splitting,
    ChemPlusChem 80 (2015) 223-230 ( abstract )
  580. Mari Yoshii, Hisayoshi Kobayashi and Hiroaki Tada,
    Sub-Bandgap Excitation-Induced Electron Injection from CdSe Quantum Dots to TiO2 in a Directly Coupled System,
    ChemPhysChem 16 (2015) 1846-1851 ( abstract )
  581. Jing Zhao et al.,
    Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations,
    ChemPhysChem 16 (2015) 2348-2356 ( abstract )
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    First-principle investigation of electronic structure, magnetism and phase stability of Heusler-type Pt2-xMn1+xGa alloys,
    Journal of Magnetism and Magnetic Materials 377 (2015) 40-43 ( abstract )
  583. Hai-Qing Xie, Li-Jun Tang, Jun-Long Tang, Ping Peng,
    Magnetic properties of NI-doped ZnS: First-principles study,
    Journal of Magnetism and Magnetic Materials 377 (2015) 239-242 ( abstract )
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    Electronic structures and magnetism of Rh3Z (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb) with DO3 structures,
    Journal of Magnetism and Magnetic Materials 378 (2015) 16-23 ( abstract )
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    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 378 (2015) 469-477 ( abstract )
  586. Ling Yang et al.,
    Magnetic properties of Heusler alloy Mn2RuGe and Mn2RuGa ribbons,
    Journal of Magnetism and Magnetic Materials 379 (2015) 1-5 ( abstract )
  587. Ling Yang et al.,
    Investigation of the site preference in Mn2RuSn using KKR-CPA-LDA calculation,
    Journal of Magnetism and Magnetic Materials 382 (2015) 247-251 ( abstract )
  588. Yi-Lin Lu, Shengjie Dong, Baozeng Zhou, Hui Zhao, Ping Wu,
    Correlation-induced metal-insulator transitions in d0 magnetic superlattices based on alkaline-earth monoxides: Insights from ab initio calculations,
    Journal of Magnetism and Magnetic Materials 384 (2015) 33-39 ( abstract )
  589. Y.C. Gao, X.T. Wang,
    d0 half-metallicity of the bulk and surface (001) of full-Heusler alloy RbSrN2: A first-principle study,
    Journal of Magnetism and Magnetic Materials 385 (2015) 394-401 ( abstract )
  590. Y.J. Zhang, Z.H. Liu, G.D. Liu, X.Q. Ma,
    Half-metallic fully compensated ferrimagnetism in C1b-type half Heusler compounds Mn2Si1-xGex,
    Journal of Magnetism and Magnetic Materials 387 (2015) 67-71 ( abstract )
  591. X.T. Wang, Y.T. Cui, X.F. Liu, G.D. Liu,
    Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study,
    Journal of Magnetism and Magnetic Materials 394 (2015) 50-59 ( abstract )
  592. Hongzhi. Luo et al.,
    Martensitic transformation in Heusler alloys Mn2YIn (Y=Ni, Pd and Pt): Theoretical and experimental investigation,
    Journal of Magnetism and Magnetic Materials 395 (2015) 190-195 ( abstract )
  593. M. L. Westbrook, R. L. Sindelar, D. L. Fisher,
    Radiolytic hydrogen generation from aluminum oxyhydroxide solids: theory and experiment,
    Journal of Radioanalytical and Nuclear Chemistry 303 (2015) 81-86 ( abstract )
  594. Jun Wu et al.,
    First-principle investigation of K-N dual-acceptor codoping for p-ZnO,
    Materials Science in Semiconductor Processing 29 (2015) 245-249 ( abstract )
  595. Ning Xu, Yue Xu, Jun Ma,
    Investigations on the structural, electronic, elastic and thermodynamic properties of niobium silicide under high temperature and pressure,
    Materials Science in Semiconductor Processing 30 (2015) 636-644 ( abstract )
  596. Jun-ichi Tani, Hiroyasu Kido,
    First-principles calculations of phonon and thermodynamic properties of OsSi2,
    Materials Science in Semiconductor Processing 31 (2015) 251-255 ( abstract )
  597. Jin Yang, Lijun Yang, Jianping Long,
    Theoretical investigation of the electronic structure, optical, elastic, hardness and thermodynamics properties of jadeite,
    Materials Science in Semiconductor Processing 31 (2015) 509-516 ( abstract )
  598. Chao-Ni He et al.,
    Origin of photocatalytic activity of nitrogen-doped germanium dioxide under visible light from first principles,
    Materials Science in Semiconductor Processing 31 (2015) 517-524 ( abstract )
  599. T. Shen, C. Hu, W.L. Yang, H.C. Liu, X.L. Wei,
    Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO3: A first-principle study,
    Materials Science in Semiconductor Processing 34 (2015) 114-120 ( abstract )
  600. Jing Hu et al.,
    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 35 (2015) 149-161 ( abstract )
  601. Shun-Ru Zhang, Shi-Fu Zhu, Lin-Hua Xie, Xiong-Wen Chen, Ke-Hui Song,
    Theoretical study of the structural, elastic and thermodynamic properties of chalcopyrite ZnGeP2,
    Materials Science in Semiconductor Processing 38 (2015) 41-49 ( abstract )
  602. Xiaochao Zhang et al.,
    Structural, electronic and optical properties of Ilmenite ATiO3(A=Fe, Co, Ni),
    Materials Science in Semiconductor Processing 39 (2015) 6-16 ( abstract )
  603. Ali Gultekin, Mustafa Kemal Ozturk, Mehmet Tamer, Tunus Bas,
    The study of structural, electronic, elastic and optical properties in Be1-xZnxTe alloys,
    Materials Science in Semiconductor Processing 39 (2015) 629-635 ( abstract )
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    Structural, elastic, electronic and optical properties of the quaternary nitridogallate LiCaGaN2: First-principles study,
    Materials Science in Semiconductor Processing 40 (2015) 64-76 ( abstract )
  605. Jianjun Liu, Enda Hua,
    Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study,
    Materials Science in Semiconductor Processing 40 (2015) 446-452 ( abstract )
  606. Qingyang Fan et al.,
    Mechanical and electronic properties of Ca1-xMgxO alloys,
    Materials Science in Semiconductor Processing 40 (2015) 676-684 ( abstract )
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    First-principles investigation of electronic and optical properties and thermodynamic stability of Zn1-xBexO semiconductor alloy,
    Materials Science in Semiconductor Processing 40 (2015) 803-810 ( abstract )
  608. Nguyen Khac Thuan, Vuong Van Hiep, Do Thi Kim Anh, Hoang Nam Nhat,
    Stable Gold Carbide Nanostructures,
    Materials Transactions 56 (2015) 1383-1386 ( abstract )
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    Phase competition mediated by composition and pressure in Zr2Cu1-xNix system,
    Journal of Alloys and Compounds 618 (2015) 73-77 ( abstract )
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    First-principles prediction of the structural, elastic, thermodynamic, electronic and optical properties of Li4Sr3Ge2N6 quaternary nitride,
    Journal of Alloys and Compounds 618 (2015) 84-94 ( abstract )
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    DFT calculations study of structural, electronic, and optical properties of Cu2ZnSn(S1-xSex)4 alloys,
    Journal of Alloys and Compounds 618 (2015) 248-253 ( abstract )
  612. Cheng-Xiu Li, Yong-Hua Duan, Wen-Cheng Hu,
    Electronic structure, elastic anisotropy, thermal conductivity and optical properties of calcium apatite Ca5(PO4)3X (X = F, Cl or Br),
    Journal of Alloys and Compounds 619 (2015) 66-77 ( abstract )
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    The electronic structures and optical properties of Zn2GeO4 with native defects,
    Journal of Alloys and Compounds 619 (2015) 368-371 ( abstract )
  614. K. Santhy, K.C. Hari Kumar,
    Thermodynamic reassessment of Nb-Ni-Ti system with order-disorder model,
    Journal of Alloys and Compounds 619 (2015) 733-747 ( abstract )
  615. Fatma Saad Saoud, Jean Claude Plenet, Mohamed Henini,
    Band gap and partial density of states for ZnO: Under high pressures,
    Journal of Alloys and Compounds 619 (2015) 812-819 ( abstract )
  616. Yue Yang et al.,
    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 619 (2015) 846-853 ( abstract )
  617. Ranjit Thapa, Saurabh Ghosh, S. Sinthika, E. Mathan Kumar, Noejung Park,
    Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study,
    Journal of Alloys and Compounds 620 (2015) 156-163 ( abstract )
  618. Lei Qi et al.,
    The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles,
    Journal of Alloys and Compounds 622 (2015) 383-388 ( abstract )
  619. Wei Wang et al.,
    Mechanical and thermodynamic properties of ZrO2 under high-pressure phase transition: A first-principles study,
    Journal of Alloys and Compounds 622 (2015) 504-512 ( abstract )
  620. Jie Su, Zheng-tang Liu, Li-ping Feng, Ning Li,
    Effect of temperature on thermal properties of monolayer MoS2 sheet,
    Journal of Alloys and Compounds 622 (2015) 777-782 ( abstract )
  621. Yongzhong Zhan, Mingjun Pang,
    Bonding characteristics and site occupancies of alloying elements in Zr3Al2 compound from first principles,
    Journal of Alloys and Compounds 622 (2015) 960-965 ( abstract )
  622. A. Guechi, A. Merabet, M. Chegaar, A. Bouhemadou, N. Guechi,
    Pressure effect on the structural, elastic, electronic and optical properties of the Zintl phase KAsSn, first principles study,
    Journal of Alloys and Compounds 623 (2015) 219-228 ( abstract )
  623. Xu Ji et al.,
    Theoretical studies of the pressure-induced phase transition and elastic properties of BeS,
    Journal of Alloys and Compounds 623 (2015) 304-310 ( abstract )
  624. Hui-Yi Zeng et al.,
    NaIn3S5, a new compound from the CaS-In2S3/NaBr system,
    Journal of Alloys and Compounds 624 (2015) 279-283 ( abstract )
  625. Jie-Shi Chen, Chun Yu, Hao Lu,
    Phase stability, magnetism, elastic properties and hardness of binary iron nitrides from first principles,
    Journal of Alloys and Compounds 625 (2015) 224-230 ( abstract )
  626. Cen Weifu et al.,
    The effect of (1 1 0) strain on the energy band structure and optical properties of the simple orthorhombic Ca2P0.25Si0.75 bulk,
    Journal of Alloys and Compounds 629 (2015) 284-289 ( abstract )
  627. Ping Zhou et al.,
    Study on electronic structures and mechanical properties of new predicted orthorhombic Mg2SiO4 under high pressure,
    Journal of Alloys and Compounds 630 (2015) 11-22 ( abstract )
  628. Qi-Jun Liu, Zheng Ran, Fu-Sheng Liu, Zheng-Tang Liu,
    Phase transitions and mechanical stability of TiO2 polymorphs under high pressure,
    Journal of Alloys and Compounds 631 (2015) 192-201 ( abstract )
  629. Xiaoyan Wang, Xin Wang, Xudong Zheng, Luo Zhang,
    Experimental and theoretical study on structural and electronic properties of LaPO4:Ln3+ (Ln = Sm, Gd and Tb),
    Journal of Alloys and Compounds 632 (2015) 269-273 ( abstract )
  630. Jinhui Zhai, Ajun Wan, Dongli Yu, Tianhui Ren,
    Structural, electronic, and optical properties of ordered Si1-xGexC alloys: A first principles study,
    Journal of Alloys and Compounds 632 (2015) 629-633 ( abstract )
  631. Tufan Roy, Markus E. Gruner, Peter Entel, Aparna Chakrabarti,
    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 632 (2015) 822-829 ( abstract )
  632. K. Liu et al.,
    Structural, elastic, and thermodynamic properties of hexagonal molybdenum nitrides under high pressure from first principles,
    Journal of Alloys and Compounds 632 (2015) 830-836 ( abstract )
  633. T. Babuka et al.,
    Origin of electronic properties of PbGa2Se4 crystal: Experimental and theoretical investigations,
    Journal of Alloys and Compounds 633 (2015) 415-423 ( abstract )
  634. Mirza H.K. Rubel et al.,
    Hydrothermal synthesis of a new Bi-based (Ba0.82K0.18)(Bi0.53Pb0.47)O3 superconductor,
    Journal of Alloys and Compounds 634 (2015) 208-214 ( abstract )
  635. Bo Huang, Yong-Hua Duan, Yong Sun, Ming-Jun Peng, Shuai Chen,
    Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations,
    Journal of Alloys and Compounds 635 (2015) 213-224 ( abstract )
  636. Yanfeng Wang et al.,
    Electrical and structural properties of annealed ZnO:B thin films,
    Journal of Alloys and Compounds 636 (2015) 102-105 ( abstract )
  637. Zhifeng Huang et al.,
    Electronic and optical properties of Y-doped Si3N4 by density functional theory,
    Journal of Alloys and Compounds 637 (2015) 376-381 ( abstract )
  638. Yanfang Pan, Yongzhong Zhan, Yong Wang,
    Structural, electronic and magnetic properties of RE2Ti3Si4 (RE = Gd, Tb, Er) compounds: A first principle study,
    Journal of Alloys and Compounds 637 (2015) 524-530 ( abstract )
  639. Zong-Yan Zhao, Wen Yang, Pei-Zhi Yang,
    Electronic structure and optical properties of B/P-doped amorphous Si calculated by first-principles,
    Journal of Alloys and Compounds 638 (2015) 59-66 ( abstract )
  640. P.A. Burr, S.C. Middleburgh, R.W. Grimes,
    Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics,
    Journal of Alloys and Compounds 639 (2015) 111-122 ( abstract )
  641. Li-ping Feng, Jie Su, Zheng-tang Liu,
    Computational study of hafnium metal contacts to monolayer WSe2,
    Journal of Alloys and Compounds 639 (2015) 210-214 ( abstract )
  642. Chang-Yu Meng et al.,
    Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb2(SeO3)(NO3)2,
    Journal of Alloys and Compounds 640 (2015) 39-44 ( abstract )
  643. Yuhong Zhao, Hua Hou, Yuhui Zhao, Peide Han,
    First-principles study of the nickel-silicon binary compounds under pressure,
    Journal of Alloys and Compounds 640 (2015) 233-239 ( abstract )
  644. Guohui Yi et al.,
    Mechanical, electronic and thermal properties of Cu5Zr and Cu5Hf by first-principles calculations,
    Journal of Alloys and Compounds 640 (2015) 455-461 ( abstract )
  645. Yong Pan et al.,
    Structural stability and mechanical properties of Pt-Zr alloys from first-principles,
    Journal of Alloys and Compounds 643 (2015) 49-55 ( abstract )
  646. Jianping Long, Chaozhu Shu, Lijun Yang, Mei Yang,
    Predicting crystal structures and physical properties of novel superhard p-BN under pressure via first-principles investigation,
    Journal of Alloys and Compounds 644 (2015) 638-644 ( abstract )
  647. Qin Huang, Jin Li, Xiaofang Bi,
    The improvement of hole transport property and optical band gap for amorphous Cu2O films,
    Journal of Alloys and Compounds 647 (2015) 585-589 ( abstract )
  648. Ningbo Liao, Beirong Zheng, Hongming Zhou, Wei Xue,
    First principle investigation on structural and electronic properties of silicon oxycarbide ceramics,
    Journal of Alloys and Compounds 647 (2015) 665-669 ( abstract )
  649. Yuhong Zhao et al.,
    The structural, elastic, electronic properties and Debye temperature of D022-Ni3V under pressure from first-principles,
    Journal of Alloys and Compounds 647 (2015) 1104-1110 ( abstract )
  650. Y. Pan et al.,
    Iridium concentration driving the mechanical properties of iridium-aluminum compounds,
    Journal of Alloys and Compounds 648 (2015) 771-777 ( abstract )
  651. Yangzhen Liu, Yehua Jiang, Jiandong Xing, Rong Zhou, Jing Feng,
    Mechanical properties and electronic structures of M23C6 (M = Fe, Cr, Mn)-type multicomponent carbides,
    Journal of Alloys and Compounds 648 (2015) 874-880 ( abstract )
  652. Pu He, Changzeng Fan, Jian Li,
    Al3Pd2, a novel intermetallic compound: A first-principles study,
    Journal of Alloys and Compounds 649 (2015) 54-61 ( abstract )
  653. Xiaolei Li et al.,
    The synthesis and gas sensitivity of the β-Ti3O5 powder: Experimental and DFT study,
    Journal of Alloys and Compounds 649 (2015) 939-948 ( abstract )
  654. Wenyan Zan, Wei Geng, Huanxiang Liu, Xiaojun Yao,
    Influence of interface structures on the properties of molybdenum disulfide/graphene composites: A density functional theory study,
    Journal of Alloys and Compounds 649 (2015) 961-967 ( abstract )
  655. Z.Q. Lv, B. Wang, S.H. Sun, W.T. Fu,
    Effect of atomic sites on electronic and mechanical properties of (Fe,Mo)6C carbides,
    Journal of Alloys and Compounds 649 (2015) 1089-1093 ( abstract )
  656. Wenwu Xu, Andrew P. Horsfield, David Wearing, Peter D. Lee,
    First-principles calculation of Mg/MgO interfacial free energies,
    Journal of Alloys and Compounds 650 (2015) 228-238 ( abstract )
  657. Fatma Saad Saoud, Jean Claude Plenet, Mohamed Henini,
    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 650 (2015) 450-457 ( abstract )
  658. Chaozhu Shu, Jianping Long, Shuangjie Li, Wenge Yang,
    Theoretical investigation of the mechanical and thermodynamics properties of the noncentrosymmetric superconductor SrAuSi3,
    Journal of Alloys and Compounds 650 (2015) 553-557 ( abstract )
  659. Chengguo Jin, Mingjie Wan, Lingxiong Huang, Juxiang Shao, Fanhou Wang,
    Experimental and theoretical studies of optical and nonlinear optical properties for MnTeMoO6 crystal,
    Journal of Alloys and Compounds 651 (2015) 585-589 ( abstract )
  660. Qiang Peng, Jing Ding, Xiaolan Wei, Gan Jiang, Xiaoxi Yang,
    First-Principles Study for Thermodynamic Properties of Solid KNO2 System,
    International Journal of Thermophysics 36 (2015) 2833-2844 ( abstract )
  661. Hai-Bin Ma, Zhen-Yong Man, Ji-Xuan Liu, Fang-Fang Xu, Guo-Jun Zhang,
    Microstructures, solid solution formation and high-temperature mechanical properties of ZrB2 ceramics doped with 5 vol.% WC,
    Materials & Design 81 (2015) 133-140 ( abstract )
  662. Minmin Guo et al.,
    Experimental study and theoretical calculation on the conductivity and stability of praseodymium doped tin oxide electrode,
    Electrochimica Acta 151 (2015) 177-185 ( abstract )
  663. Ningbo Liao, Beirong Zheng, Hongming Zhou, Wei Xue,
    Lithiation Behavior of High Capacity SiCO Anode Material for Lithium-ion Battery: A First Principle Study,
    Electrochimica Acta 156 (2015) 115-120 ( abstract )
  664. Wei Wan and Haidong Wang,
    Study on the First-Principles Calculations of Graphite Intercalated by Alkali Metal (Li, Na, K),
    International Journal of Electrochemical Science 10 (2015) 3177-3184 ( article )
  665. Gang He et al.,
    Comparison of Ca2+ Adsorption on (101) and (110) Planes of Rutile Films: A Combined Theoretical and Experimental Investigation,
    International Journal of Electrochemical Science 10 (2015) 7465-7477 ( article )
  666. Chun-Cheng Zhu, Jia Zhu, Hua Wu, Hong Lin,
    Synthesis of Ti3AlC2 by SHS and thermodynamic calculation based on first principles,
    Rare Metals 34 (2015) 107-110 ( abstract )
  667. Duan Yonghua,
    Stability, Elastic Constants and Thermodynamic Properties of (α, β, γ)-Nb5Si3 Phases,
    Rare Metal Materials and Engineering 44 (2015) 18-23 ( abstract )
  668. Chen Jichao, Liu Zhengtang, Feng Liping, Tan Tingting,
    First-Principles Study of Electronic Structure, Vibrational and Dielectric Properties of MoS2,
    Rare Metal Materials and Engineering 44 (2015) 118-121
  669. Li Libo et al.,
    Preparation of Copper Indium Sulfide Film by Electro-Deposition Method,
    Rare Metal Materials and Engineering 44 (2015) 1374-1378 ( abstract )
  670. Zhao Zongyan, Zhao Xiang, Yi Juan, Liu Qingju,
    Effects of Nonmetal Doping on Electronic Structures and Optical Property of Anatase TiO2 from First-Principles Calculations,
    Rare Metal Materials and Engineering 44 (2015) 1568-1574 ( abstract )
  671. Jieqiong Hu et al.,
    First Principles Study of Stability and Thermal Properties of AuxCuy Compounds,
    Rare Metal Materials and Engineering 44 (2015) 2677-2682 ( abstract )
  672. Ben Ge et al.,
    First-Principle Study of Lattice Parameters and Electronic Structure of Sr2FeNbO6: Selections of Exchange-Correlation Functionals and Calculation Parameters,
    Rare Metal Materials and Engineering 44 (2015) Suppl. 1, 562-566
  673. Ying-Chun Ding, Min Chen, Wen-Juan Wu,
    Theoretical calculations of stability, mechanical and thermodynamic properties of IVA group Willemite-II nitrides,
    Journal of Theoretical and Computational Chemistry 14 (2015) 1550024 ( abstract )
  674. Ruipeng Gao and Yefei Li,
    Theoretical study on the electronic structure, mechanical property, and thermal expansion of yttrium oxysulfide,
    International Journal of Computational Materials Science and Engineering 4 (2015) 1550004 ( abstract )
  675. Wen Huang, Haichuan Chen,
    First-principles investigation of the elastic and thermodynamic properties of ReC2 (Re = Ho, Nd, Pr),
    Modern Physics Letters B 29 (2015) 1450256 ( abstract )
  676. Zhu Ming and Ke-Hong Wang,
    Structural, electronic and mechanical properties of CrN: A first principles study,
    Modern Physics Letters B 29 (2015) 1550009 ( abstract )
  677. Sui-Shuan Zhang, Zong-Yan Zhao, Pei-Zhi Yang,
    Analysis of electronic structure and optical properties of N-doped SiO2 based on DFT calculations,
    Modern Physics Letters B 29 (2015) 1550100 ( abstract )
  678. Jinhui Zhai, Jinguang Zhai, Ajun Wan,
    Electronic and optical properties of zinc-blende GeC by first principles study,
    Modern Physics Letters B 29 (2015) 1550103 ( abstract )
  679. Sanjun Wang, Xueqing Wang, Jinming Li, Yu Jia and Fei Wang,
    Electronic and optical properties of Er doped in AlN,
    Modern Physics Letters B 29 (2015) 1550114 ( abstract )
  680. Santao Qi, Chuan-Hui Zhang, Bao Chen, Jiang Shen,
    First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl,
    Modern Physics Letters B 29 (2015) 1550139 ( abstract )
  681. F. Elhamra, S. Lakel, M. Ibrir, K. Almi, H. Meradji,
    Theoretical investigation of elastic and phononic properties of Zn1-xBexO alloys,
    Modern Physics Letters B 29 (2015) 1550140 ( abstract )
  682. M. S. Ali, M. Roknuzzaman, R. Parvin, A. K. M. A. Islam, K. Ostrikov,
    Electronic, optical and thermal properties of TiCr2 and TiMn2 by ab initio simulations,
    International Journal of Modern Physics B 29 (2015) 1550223 ( abstract )
  683. Ning Wei, Xiaoli Zhang, Chuanguo Zhang, Songjun Hou, Z. Zeng,
    First-principles investigations on the elastic and thermodynamic properties of cubic ZrO2 under high pressure,
    International Journal of Modern Physics C 26 (2015) 1550056 ( abstract )
  684. Leini Wang, Songjun Hou, Dewei Liang,
    First-principles investigations on the phase stability, elastic and thermodynamic properties of Zr-Al alloys,
    International Journal of Modern Physics C 26 (2015) 1550143 ( abstract )
  685. Ping He, Xiumin Jiang, Jiang Wu, Weiguo Pan, Jianxing Ren,
    Characterization of fly ash from coal-fired power plant and their properties of mercury retention,
    Surface Review and Letters 22 (2015) 1550018 ( abstract )
  686. Lin Feng, Wenxing Zhang, Enke Liu, Wenhong Wang, Guangheng Wu,
    First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys,
    Functional Materials Letters 8 (2015) 1550064 ( abstract )
  687. Richard T. Tran, Jian Yang, and Guillermo A. Ameer,
    Citrate-Based Biomaterials and Their Applications in Regenerative Engineering,
    Annual Review of Materials Research 45 (2015) 277-310 ( abstract )
  688. Ying Piao et al.,
    An in-situ, high-energy X-ray diffraction study of the thermal stability of delithiated LiVPO4F,
    Journal of Power Sources 273 (2015) 1250-1255 ( abstract )
  689. Ziying Zhang et al.,
    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 280 (2015) 147-154 ( abstract )
  690. Yonggang Wang et al.,
    Structural manipulation approaches towards enhanced sodium ionic conductivity in Na-rich antiperovskites,
    Journal of Power Sources 293 (2015) 735-740 ( abstract )
  691. Guang Luo, Guangyu Xiao,
    Analysis of the factors that affect photon counts in Compton scattering,
    Applied Radiation and Isotopes 95 (2015) 208-213 ( abstract )
  692. Zhao-Yong Jiao, Peng-Fei Tao,
    Ab initio study on the mechanical and electronic properties of the Ti1-xNbxN alloys,
    The European Physical Journal B 88 (2015) 33 ( abstract )
  693. Xing Ming, Fang Hu, Fei Du, Ying-Jin Wei, Gang Chen,
    First-principles study of multiferroic material PbVO3 under uniaxial pressure,
    The European Physical Journal B 88 (2015) 212 ( abstract )
  694. ZhiBin Chen, Honglin Tan, Lan Yu, Chao Xiang,
    Ab initio study of the opto-electronic and elastic properties of MgGaxAl(2-x)O4,
    The European Physical Journal B 88 (2015) 281 ( abstract )
  695. M. Romero, R. Escamilla, V. Marquina, R. Gomez,
    Structural and mechanic properties of RFeO3 with R = Y, Eu and La perovskites: a first-principles calculation,
    The European Physical Journal D 69 (2015) 177 ( abstract )
  696. Xiaoxing Zhang, Yingang Gui, Ziqiang Dai,
    Adsorption of gases from SF6 decomposition on aluminum-doped SWCNTs: a density functional theory study,
    The European Physical Journal D 69 (2015) 185 ( abstract )
  697. Yang Li et al.,
    First-principles study on structural, electronic, elastic and thermodynamic properties of the full-Heusler alloys Co2YZ (Y=Sc, Cr and Z=Al, Ga),
    Eur. Phys. J. Appl. Phys. 70 (2015) 31001 ( abstract )
  698. Willem K. Offermans, Claudia Bizzarri, Walter Leitner and Thomas E. Muller,
    Surprisingly facile CO2 insertion into cobalt alkoxide bonds: A theoretical investigation,
    Beilstein J. Org. Chem. 11 (2015) 1340-1351 ( abstract )
  699. Guang-Ning Liu et al.,
    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 (2015) 478-487 ( abstract )
  700. Lin Li, Chun-Hai Wang, Xia-Li Zhang and Xi Liu,
    A Fivefold Interpenetrating dmd Topological Copper(I) Cyanide Complex Formed by C-C Bond Cleavage of Acetonitrile,
    European Journal of Inorganic Chemistry (2015) 859-863 ( abstract )
  701. Shengshi Huang et al.,
    Three Alkali Metal Lead Orthophosphates - Syntheses, Crystal Structures and Properties of APbPO4 (A = K, Rb, Cs),
    European Journal of Inorganic Chemistry (2015) 1490-1495 ( abstract )
  702. Anja Olafsen Sjastad et al.,
    On the Thermal Stability and Structures of Layered Double Hydroxides Mg1-xAlx(OH)2(NO3)x.mH2O (0.18≤x≤0.38),
    European Journal of Inorganic Chemistry (2015) 1775-1788 ( abstract )
  703. Yong Liu, Hui-Yi Zeng, Bin-Wen Liu, Geng-E Wang and Guo-Cong Guo,
    Hg5AsS2I3 - A Narrow-Band-Gap 2D Layered Compound with Different Trapped I- Anions,
    European Journal of Inorganic Chemistry (2015) 2402-2406 ( abstract )
  704. Javier Cepeda et al.,
    Photoluminescence Tuning and Water Detection of Yttrium Diazinedicarboxylate Materials through Lanthanide Doping,
    European Journal of Inorganic Chemistry (2015) 2650-2663 ( abstract )
  705. Lili Liu et al.,
    Ba2B6O11, a Member of the BaO-B2O3 Family, Featuring a Layer Framework,
    European Journal of Inorganic Chemistry (2015) 3328-3335 ( abstract )
  706. Ja-Min Gu, Jin-Yeon Hong, Yong Sun Won, Sung Soo Park, and Seong Huh,
    Experimental and Theoretical Investigations of CO2 Sorption by a 3D In-MOF with Multiple 1D Channels,
    European Journal of Inorganic Chemistry (2015) 4038-4043 ( abstract )
  707. Xiao-Wu Lei et al.,
    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 (2015) 4412-4419 ( abstract )
  708. Xiao-Qing Huang, Hao Yang, Shun-Ping Zhao, Jian-Lan Liu andXiao-Ming Ren,
    Intercalation of Lamellar Mineral Kaolinite with 2-Picolinic Acid: Facile Preparation, Crystal Structure Optimization, and Proton Conductivity,
    European Journal of Inorganic Chemistry (2015) 4708-4714 ( abstract )
  709. Zhao Han et al.,
    Significantly Enhanced Infrared Emissivity of LaAlO3 by Co-Doping with Ca2+ and Cr3+ for Energy-Saving Applications,
    Journal of the American Ceramic Society 98 (2015) 2336-2339 ( abstract )
  710. Bin Liang et al.,
    Crystallization Behavior of Amorphous Si2BC3N Ceramic Monolith Subjected to High Pressure,
    Journal of the American Ceramic Society 98 (2015) 3788-3796 ( abstract )
  711. Liang-Jun Yin et al.,
    Improved Blue-Emitting AlN:Eu2+ Phosphors by Alloying with GaN,
    Journal of the American Ceramic Society 98 (2015) 3897-3904 ( abstract )
  712. Huimin Xiang, Zhihai Feng, Yanchun Zhou,
    Theoretical investigations on mechanical anisotropy and intrinsic thermal conductivity of YbAlO3,
    Journal of the European Ceramic Society 35 (2015) 1549-1557 ( abstract )
  713. Zhilin Tian, Luchao Sun, Jiemin Wang, Jingyang Wang,
    Theoretical prediction and experimental determination of the low lattice thermal conductivity of Lu2SiO5,
    Journal of the European Ceramic Society 35 (2015) 1923-1932 ( abstract )
  714. Luchao Sun, Zhilin Tian, Jingyang Wang,
    Low thermal conductivity of Lu4Si2O7N2: Theoretical and experimental studies,
    Journal of the European Ceramic Society 35 (2015) 3237-3247 ( abstract )
  715. Wangfeng Bai et al.,
    Structure and electromechanical properties in Bi0.5Na0.5TiO3-based lead-free piezoceramics with calculated end-member Bi(Ni0.5Ti0.5)O3,
    Journal of the European Ceramic Society 35 (2015) 3457-3466 ( abstract )
  716. Zhilin Tian, Liya Zheng, Jingyang Wang,
    Synthesis, mechanical and thermal properties of a damage tolerant ceramic: β-Lu2Si2O7,
    Journal of the European Ceramic Society 35 (2015) 3641-3650 ( abstract )
  717. Yanchun Zhou, Huimin Xiang, Zhihai Feng, Zhongping Li,
    Theoretical prediction on electronic structure, mechanical properties and lattice dynamics of YB4 for ultrahigh temperature applications,
    Journal of the European Ceramic Society 35 (2015) 4437-4445 ( abstract )
  718. Ping Yang, Yanfang Zhao, Haiying Yang,
    Investigation on optoelectronic performances of Al, N codoped ZnO: First-principles method,
    Ceramics International 41 (2015) 2446-2452 ( abstract )
  719. YangZhen Liu, YeHua Jiang, Rong Zhou, XiFeng Liu, Jing Feng,
    Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations,
    Ceramics International 41 (2015) 5239-5246 ( abstract )
  720. Bo Huang, Yong-Hua Duan, Wen-Cheng Hu, Yong Sun, Shuai Chen,
    Structural, anisotropic elastic and thermal properties of MB (M=Ti, Zr and Hf) monoborides,
    Ceramics International 41 (2015) 6831-6843 ( abstract )
  721. Deqiang Yin, Xianghe Peng, Yi Qin, Zhongchang Wang,
    Template effect in TiN/AlN multilayered coatings from first principles,
    Ceramics International 41 (2015) 10095-10101 ( abstract )
  722. M.K. Yaakob, M.F.M. Taib, O.H. Hassan, M.Z.A. Yahya,
    Low-energy phases, electronic and optical properties of Bi1-xLaxFeO3 solid solution: Ab-initio LDA+U studies,
    Ceramics International 41 (2015) 10940-10948 ( abstract )
  723. S.K. Zheng, Yi Wu, Mingju Zhang, Wenming Li, Xiaobing Yan,
    Electronic structure of Gd/N co-doped anatase TiO2 by first-principles calculations,
    Ceramics International 41 (2015) 13861-13866 ( abstract )
  724. Z.Y. Jiao, S.H. Ma, T.X. Wang,
    High-pressure phase stability, mechanical properties and bonding characteristics of Ti4GeC3 compound,
    Solid State Sciences 39 (2015) 97-104 ( abstract )
  725. Lu Liu et al.,
    Synthesis, crystal structure and properties of a new barium calcium borate, Ba2Ca2(B2O5)2,
    Solid State Sciences 39 (2015) 105-109 ( abstract )
  726. Jiaonan Yuan et al.,
    First-principles study of the phonon vibrational spectra and thermal properties of hexagonal MoS2,
    Solid State Sciences 40 (2015) 1-6 ( abstract )
  727. Chun-Yan Yang, Fu-Ping Dai, Rong Zhang, Liu-Hui Li, Qian Zhou,
    Elastic, phonon and thermodynamic properties of ZnAl2O4 and ZnAl2S4 compounds from first-principles calculations,
    Solid State Sciences 40 (2015) 7-12 ( abstract )
  728. B. Ghebouli et al.,
    Theoretical study of the structural, elastic, electronic and optical properties of XCaF3 (X = K and Rb),
    Solid State Sciences 43 (2015) 9-14 ( abstract )
  729. Lei Geng et al.,
    Synthesis and crystal structure of a novel layered barium antimonate Ba2Sb7O13(OH) with mixed-valence antimony,
    Solid State Sciences 44 (2015) 27-31 ( abstract )
  730. A. Benmakhlouf et al.,
    Structural, elastic, electronic and optical properties of KAlQ2 (Q = Se, Te): A DFT study,
    Solid State Sciences 48 (2015) 72-81 ( abstract )
  731. Zhi-Jun Zhang, Woochul Yang,
    The role of Eu2+ concentration on the phase formation and spectroscopic properties of MZr4(PO4)6 (M2+ = Ca2+, Sr2+),
    Solid State Sciences 48 (2015) 97-103 ( abstract )
  732. Long Lin et al.,
    Vacancy induced magnetism in N-doped 4H-SiC by first-principle calculations,
    Solid State Sciences 49 (2015) 78-82 ( abstract )
  733. Ke Yuan, Rodney C. Ewing, Udo Becker,
    Thermodynamic mixing properties of the UO2-HfO2 solid solution: Density functional theory and Monte Carlo simulations,
    Journal of Nuclear Materials 458 (2015) 296-303 ( abstract )
  734. S.C. Middleburgh et al.,
    Structural stability and fission product behaviour in U3Si,
    Journal of Nuclear Materials 466 (2015) 739-744 ( abstract )
  735. P. A. Burr et al.,
    From solid solution to cluster formation of Fe and Cr in α-Zr,
    Journal of Nuclear Materials 467 (2015) 320-331 ( abstract )
  736. Xinye Wang, Yaji Huang, Zhigang Pan, Yongxing Wang, Changqi Liu,
    Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations,
    Journal of Hazardous Materials 295 (2015) 43-54 ( abstract )
  737. S. Bouras et al.,
    Theoretical characterization of quaternary iridium based hydrides NaAeIrH6 (Ae = Ca, Ba and Sr),
    Materials Chemistry and Physics 149-150 (2015) 87-93 ( abstract )
  738. X.L. Tang et al.,
    First-principles investigation of the influence of M (Mg, Ca and Ba) cations on Ba2M(B3O6)2 crystal Raman spectra,
    Materials Chemistry and Physics 149-150 (2015) 270-274 ( abstract )
  739. Suhong Zhang et al.,
    Elastic and thermodynamic properties of Rh and Rh3Zr under pressure from first-principles calculation,
    Materials Chemistry and Physics 149-150 (2015) 553-558 ( abstract )
  740. Hongzhi Fu, Liping Yao, Juan Fu, Zhufeng Hou,
    Theoretical investigations on the elastic wave propagation and phonon focusing in AlLi crystal,
    Materials Chemistry and Physics 152 (2015) 34-40 ( abstract )
  741. Yan-Xiao Han, Chuan-Lu Yang, Li-Zhi Wang, Mei-Shan Wang, Xiao-Guang Ma,
    Novel optical properties of γ-Si3N4 with B dopant,
    Materials Chemistry and Physics 161 (2015) 170-174 ( abstract )
  742. B. Andriyevsky, V.Yu. Kurlyak, V.Yo. Stadnyk, M.O. Romanyuk, A. Patryn,
    Electronic band structure and optical properties of ferroelectric TGS, TGSe and TGFB crystals,
    Materials Chemistry and Physics 162 (2015) 787-793 ( abstract )
  743. Na Liu, Xueye Wang, Yali Wan,
    First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure,
    Materials Chemistry and Physics 162 (2015) 807-812 ( abstract )
  744. Kun Wang et al.,
    Thermodynamic description of the AgCl-CoCl2-InCl3-KCl system,
    Materials Chemistry and Physics 163 (2015) 73-87 ( abstract )
  745. X.L. Tang et al.,
    Crystal structure and Raman spectrum of Ba2Pb(B3O6)2,
    Materials Chemistry and Physics 163 (2015) 501-506 ( abstract )
  746. M. Piasecki, M.G. Brik, I.V. Kityk,
    Tl4CdI6 - Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties,
    Materials Chemistry and Physics 163 (2015) 562-568 ( abstract )
  747. Santao Qi, Jiang Shen, Chuan-Hui Zhang,
    First-principles study on the structural, electronic and magnetic properties of the Ti2VZ (Z = Si, Ge, Sn) full-Heusler compounds,
    Materials Chemistry and Physics 164 (2015) 177-182 ( abstract )
  748. Piyawong Poopanya,
    First-principles study of electronic structures and thermoelectric properties of 2H-CuAlO2,
    Physics Letters A 379 (2015) 853-856 ( abstract )
  749. Wei Li et al.,
    Effect of Fe doping on electronic structure, chemical bonds and dielectric properties of o-Mn7C3,
    Physics Letters A 379 (2015) 1219-1223 ( abstract )
  750. X.X. Liu, L.Z. Liu, X.L. Wu, Paul K. Chu,
    Electronic structures and optical properties induced by silicon twin boundaries: The first-principle calculation,
    Physics Letters A 379 (2015) 1384-1390 ( abstract )
  751. Qiu-Yi Li, Zong-Yan Zhao,
    Interfacial properties of α/β-Bi2O3 homo-junction from first-principles calculations,
    Physics Letters A 379 (2015) 2766-2771 ( abstract )
  752. Zhihua Yang et al.,
    Cation effect investigation on electronic structure, magnetic and optical properties of Li2Pb2CuB4O10,
    Chemical Physics 447 (2015) 60-63 ( abstract )
  753. Qun Jing et al.,
    The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb),
    Chemical Physics 453-454 (2015) 42-46 ( abstract )
  754. Z. Khadraoui, K. Horchani-Naifer, M. Ferhi, M. Ferid,
    Synthesis, characterization and DFT calculations of electronic and optical properties of YbPOB4,
    Chemical Physics 457 (2015) 37-42 ( abstract )
  755. G. Bator et al.,
    p-N,N'-tetraacetylodiaminodurene. The structure and vibrational spectra,
    Chemical Physics 459 (2015) 148-154 ( abstract )
  756. Lee Brooks, Michela Brunelli, Philip Pattison, Graeme R. Jones and Andrew Fitch,
    Crystal structures of eight mono-methyl alkanes (C26-C32) via single-crystal and powder diffraction and DFT-D optimization,
    IUCrJ 2 (2015) 490-497 ( abstract )
  757. Zdenek Pala et al.,
    Study of residual stresses, microstructure, and hardness in FeB and Fe2B ultra-hard layers,
    Powder Diffraction 30 (2015) S83-S89 ( abstract )
  758. S. Sharma et al.,
    Structural investigations in BaFe2-xRuxAs2 as a function of Ru and temperature,
    Acta Crystallographica B 71 (2015) 61-67 ( abstract )
  759. J. van de Streek,
    Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D,
    Acta Crystallographica B 71 (2015) 89-94 ( abstract )
  760. I. Sovago and A. D. Bond,
    Expanding the structural landscape of niclosamide: a high Z' polymorph, two new solvates and monohydrate HA,
    Acta Crystallographica C 71 (2015) 394-401 ( abstract )
  761. M. J. Gutmann, G. Graziano, S. Mukhopadhyay, K. Refson and M. von Zimmerman,
    Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment,
    Journal of Applied Crystallography 48 (2015) 1122-1129 ( abstract )
  762. Michael Fischer, Robert G. Bell,
    A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34,
    Zeitschrift fur Kristallographie 230 (2015) 311-323 ( abstract )
  763. Michael Fischer,
    Structure and bonding of water molecules in zeolite hosts: Benchmarking plane-wave DFT against crystal structure data,
    Zeitschrift fur Kristallographie 230 (2015) 325-336 ( abstract )
  764. Tetsuo Asakura et al.,
    Intermolecular Packing in B. mori Silk Fibroin: Multinuclear NMR Study of the Model Peptide (Ala-Gly)15 Defines a Heterogeneous Antiparallel Antipolar Mode of Assembly in the Silk II Form,
    Macromolecules 48 (2015) 28-36 ( abstract )
  765. Florian Menk et al.,
    Reactivity Studies of Alkoxy-Substituted [2.2]Paracyclophane-1,9-dienes and Specific Coordination of the Monomer Repeating Unit during ROMP,
    Macromolecules 48 (2015) 7435-7445 ( abstract )
  766. Sean T. Holmes, Robbie J. Iuliucci, Karl T. Mueller, and Cecil Dybowski,
    Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids,
    Journal of Chemical Theory and Computation 11 (2015) 5229-5241 ( abstract )
  767. Kui Wu, Shilie Pan, Hongping Wu, Zhihua Yang,
    Synthesis, structures, optical properties and electronic structures of PbGa2Q4 (Q = S, Se) crystals,
    Journal of Molecular Structure 1082 (2015) 174-179 ( abstract )
  768. Guang-Ning Liu, Wen-Juan Zhu, Ya-Nan Chu, Cuncheng Li,
    Three d10 metal coordination compounds based on pyrazole-3-carboxylic acid showing mixed-ligand characteristic: Syntheses, crystal structures, and photoluminescent properties,
    Inorganica Chimica Acta 425 (2015) 28-35 ( abstract )
  769. Rong-Guang Lin,
    A new zinc(II) coordination compound of meta-aminobenzoate and 4,4'-bipyridine with broad-band photoluminescence emission,
    Inorganica Chimica Acta 432 (2015) 46-49 ( abstract )
  770. Michael Fischer, Montserrat Rodriguez Delgado, Carlos Otero Arean, Clara Oliver Duran,
    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 134 (2015) 91 ( abstract )
  771. Li-Qin Zhang, Yan Cheng, Zhen-Wei Niu, Chang-Ge Piao, Guang-Fu Ji,
    Theoretical Calculations of Mechanical, Electronic, and Chemical Bonding in CaN2, SrN2, and BaN2,
    Zeitschrift fur Naturforschung A 69 (2015) 619-628 ( abstract )
  772. Jiao-Nan Yuan, Yan Cheng, Xiu-Qing Zhang, Xiang-Rong Chen, Ling-Cang Cai,
    First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS2 Under Pressure,
    Zeitschrift fur Naturforschung A 70 (2015) 529-537 ( abstract )
  773. Ji-Hong Li, Xu-Hui Zhu, Yan Cheng, Guang-Fu Ji,
    Structural, Electronic, Elastic and Thermal Properties of Li2AgSb: First-Principles Calculations,
    Zeitschrift fur Naturforschung A 70 (2015) 611-618 ( abstract )
  774. Thomas Martin et al.,
    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 641 (2015) 332-338 ( abstract )
  775. Jie Chen, Min Luo, and Ning Ye,
    Synthesis, Crystal Structure, and Optical Properties of a New Sodium-Cadmium Carbonate Na4Cd3(CO3)4(OH)2,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 460-463 ( abstract )
  776. Jing Zhu, Wei Qian, Zhongqi Zhu and Hui Chen,
    Structural, Luminescence, and Electronic Properties of Potassium Holmium Cyclotetraphosphate KHoP4O12: Experiment and Theory,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 636-641 ( abstract )
  777. Hua-Jun Zhao,
    Synthesis, Crystal and Electronic Structure, and Optical Property of the Quaternary Selenide: La3Sb0.33SiSe7,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 917-921 ( abstract )
  778. Xiangyu Zhang, Danni Li, Zhihua Yang, Hongping Wu and Shilie Pan,
    Synthesis, Crystal Structure, and Properties of the Sodium Molybdate Fluoride Na3MoO4F,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 922-926 ( abstract )
  779. Wenhui Gao, Kui Wu, Kangrong Lai, Zhihua Yang and Shilie Pan,
    Ba2In2Q5 (Q = S, Se): Synthesis, Crystal Structures, Electronic Structures, and Optical Properties,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 1329-1333 ( abstract )
  780. Martin R. Kotyrba, Eduardo Cuervo-Reyes, and Reinhard Nesper,
    Crystal and Electronic Structure of Y5Al3C4,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 1521-1526 ( abstract )
  781. Xiang Zhang, Tongtong Yu, Chunlong Li, Shanpeng Wang andXutang Tao,
    Synthesis and Crystal Structures of the Calcium Silicon Phosphides Ca2Si2P4, Ca3Si8P14 and Ca3Si2P4,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 1545-1549 ( abstract )
  782. Molin Zhou et al.,
    The Double Molybdate Rb2Ba(MoO4)2: Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 2321-2325 ( abstract )
  783. Dong Chen et al.,
    Thermodynamic, elastic and electronic properties of AlSc2Si2,
    Materials Letters 138 (2015) 148-150 ( abstract )
  784. Yan-Xiao Han, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Li-Zhi Wang,
    Enhancing the visible-light absorption of TiO2 with the use of key N, Co, and Na dopant concentrations,
    Solar Energy Materials and Solar Cells 132 (2015) 94-100 ( abstract )
  785. Kai Xi et al.,
    Soluble polysulphide sorption using carbon nanotube forest for enhancing cycle performance in a lithium-sulphur battery,
    Nano Energy 12 (2015) 538-546 ( abstract )
  786. Hanan Y.S. Al-Zahrani, Joydeep Pal, Max A. Migliorato, Geoffrey Tse, Dapeng Yu,
    Piezoelectric field enhancement in III-V core-shell nanowires,
    Nano Energy 14 (2015) 382-391 ( abstract )
  787. Ke Wang et al.,
    Component-controllable synthesis of Co(SxSe1-x)2 nanowires supported by carbon fiber paper as high-performance electrode for hydrogen evolution reaction,
    Nano Energy 18 (2015) 1-11 ( abstract )
  788. Haichuan Chen, Lijun Yang, Jianping Long,
    First-principles investigation of the elastic, Vickers hardness and thermodynamic properties of Al-Cu intermetallic compounds,
    Superlattices and Microstructures 79 (2015) 156-165 ( abstract )
  789. Ehsan Zahedi,
    Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study,
    Superlattices and Microstructures 81 (2015) 49-63 ( abstract )
  790. L. Y. Wang et al.,
    Single spin channels in Fe-doped CoTiSb semiconductor,
    Superlattices and Microstructures 83 (2015) 261-270 ( abstract )
  791. Chao Zhang, Yongzhong Jia, Yan Jing, Ying Yao,
    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 40 (2015) 1343-1351 ( abstract )
  792. Kun Wang et al.,
    Electronic structures and dehydrogenation properties of bimetallic amidoboranes,
    International Journal of Hydrogen Energy 40 (2015) 2500-2508 ( abstract )
  793. Xiujun Wang, Li Chen, Baitao Li,
    A density functional theory study of methanol dehydrogenation on the PtPd3(111) surface,
    International Journal of Hydrogen Energy 40 (2015) 9656-9669 ( abstract )
  794. Yang-Yang Wu, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju,
    Access to Novel Graphene-Like Sheet of Hydroboron: First-Principles Investigation,
    Chemistry - An Asian Journal 10 (2015) 362-369 ( abstract )
  795. Yaying Shen et al.,
    Preparation of Porous Three-Dimensional Quaternary Thioantimonates(III) ACuSb2S4 (A=Rb, Cs) through a Surfactant-Thermal Method,
    Chemistry - An Asian Journal 10 (2015) 2604-2608 ( abstract )
  796. Na Liu, Xueye Wang, Yali Wan,
    First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L12 structure under high pressure,
    Intermetallics 66 (2015) 103-110 ( abstract )
  797. Ioannis Papadimitriou, Claire Utton, Andrew Scott, Panos Tsakiropoulos,
    Ab Initio Study of Binary and Ternary Nb3(X,Y) A15 Intermetallic Phases (X,Y = Al, Ge, Si, Sn),
    Metallurgical and Materials Transactions A 46 (2015) 566-576 ( abstract )
  798. Ioannis Papadimitriou, Claire Utton, Panos Tsakiropoulos,
    On the Nb-Ge Binary System,
    Metallurgical and Materials Transactions A 46 (2015) 5526-5536 ( abstract )
  799. Bo Liu, Hongjuan Sun, Tongjiang Peng, Guangfu Ji,
    Using First-Principles Calculations to Investigate the Effect of Oxidation on Graphene Spectroscopic Properties,
    JOM 67 (2015) 375-381 ( abstract )
  800. Yang Li, Fang Lian, Ning Chen, Zhen-jia Hao, Kuo-chih Chou,
    Structural predictions based on the compositions of cathodic materials by first-principles calculation,
    International Journal of Minerals, Metallurgy, and Materials 22 (2015) 524-529 ( abstract )
  801. Ning Xu, Jianfu Li, Bolong Huang, Baolin Wang and Xiaoli Wang,
    Ab initio models for polycrystalline diamond constructed from cold-compressed disordered graphite,
    Materials Research Express 2 (2015) 045601 ( abstract )
  802. Fubo Tian et al.,
    Predicted structures and superconductivity of hypothetical Mg-CH4 compounds under high pressures,
    Materials Research Express 2 (2015) 046001 ( abstract )
  803. Nianduan Lu et al.,
    Carrier-transport-path-induced switching parameter fluctuation in oxide-based resistive switching memory,
    Materials Research Express 2 (2015) 046304 ( abstract )
  804. G Shwetha, V Kanchana, N Yedukondalu and G Vaitheeswaran,
    Ab initio study of scintillating lanthanide oxyhalide host materials,
    Materials Research Express 2 (2015) 105901 ( abstract )
  805. L Y Wang et al.,
    Antisite-induced half-metallicity and fully-compensated ferrimagnetism in Co-Mn-V-Al alloy,
    Materials Research Express 2 (2015) 106101 ( abstract )
  806. M K Yaakob, M F M Taib, L Lu, O H Hassan and M Z A Yahya,
    Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method,
    Materials Research Express 2 (2015) 116101 ( abstract )
  807. Jianwen Tang et al.,
    Density Functional Theory study of leaching efficiency of acids on Si(110) surface with adsorbed boron,
    Hydrometallurgy 151 (2015) 84-90 ( abstract )
  808. Yen-Chun Peng, Chieh-Cheng Chen, Hsuan-Chung Wu, Jong-Hong Lu,
    First-principles calculations of electronic structure and optical properties of Boron-doped ZnO with intrinsic defects,
    Optical Materials 39 (2015) 34-39 ( abstract )
  809. A. Bouhemadou, R. Khenata, S. Bin-Omran, G. Murtaza, Y. Al-Dourie,
    Structural, elastic, electronic and optical properties of new layered semiconductor BaGa2P2,
    Optical Materials 46 (2015) 122-130 ( abstract )
  810. Faxian Shan et al.,
    Growth, structure, and optical properties of a self-activated crystal: Na2Nd2O(BO3)2,
    Optical Materials 46 (2015) 461-466 ( abstract )
  811. Ang Feng, Zhi-Jun Zhang, Lin-Lin Zhu, Ri-Hua Mao, Jing-Tai Zhao,
    The electronic structure and luminescence properties of Ce3+ doped Sr10[(PO4)5.5(BO4)0.5]BO2 under UV/VUV and X-ray excitation,
    Optical Materials 45 (2015) 13-21 ( abstract )
  812. Zhi-Jun Zhang, Woochul Yang,
    Abnormal blue-shift of Eu2+-activated calcium zirconium phosphates CaZr4(PO4)6,
    Optical Materials 47 (2015) 196-202 ( abstract )
  813. Chao Li et al.,
    Sn2SiS4, synthesis, structure, optical and electronic properties,
    Optical Materials 47 (2015) 379-385 ( abstract )
  814. Z. Khadraoui, K. Horchani-Naifer, M. Ferhi, M. Ferid,
    Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations,
    Optical Materials 47 (2015) 484-489 ( abstract )
  815. Z. L. Gao, Q. Wu, X. T. Liu, Y. X. Sun, and X. T. Tao,
    Biaxial crystal α-BaTeMo2O9: theory study of large birefringence and wide-band polarized prisms design,
    Optics Express 23 (2015) 3851-3869 ( abstract )
  816. Dong Mao et al.,
    WS2 saturable absorber for dissipative soliton mode locking at 1.06 and 1.55 μm,
    Optics Express 23 (2015) 27509-27519 ( abstract )
  817. A.P. Baraban et al.,
    Luminescent properties of aluminum hydride,
    Journal of Luminescence 166 (2015) 162-166 ( abstract )
  818. Wenran Feng et al.,
    Influence of substrate temperature on structural, morphological and electrical properties of PbSe film deposited by radio frequency sputtering,
    Thin Solid Films 578 (2015) 25-30 ( abstract )
  819. T. Maeda, T. Wada,
    First-principles study of electronic structure of CuSbS2 and CuSbSe2 photovoltaic semiconductors,
    Thin Solid Films 582 (2015) 401-407 ( abstract )
  820. Chaoquan Hu et al.,
    Hardness and optical gap enhancement of germanium carbon films by nitrogen incorporation,
    Thin Solid Films 584 (2015) 208-213 ( abstract )
  821. Jiangni Yun, Zhiyong Zhang, Junfeng Yan, Wu Zhao,
    First-principles study of B doping effect on the electronic structure and magnetic properties of γ-graphyne,
    Thin Solid Films 589 (2015) 662-668 ( abstract )
  822. P. Jegadeesan, S. Amirthapandian, Gurpreet Kaur, Sharat Chandra and B.K. Panigrahi,
    Characterization of M-O bonds in Y2Ti2O7 and Y2TiO5 with EELS,
    physica status solidi (b) 252 (2015) 206-211 ( abstract )
  823. Bolong Huang,
    Nature of electrical resistivity and structural stability in N-doped GeTe models for reliable phase-change materials,
    physica status solidi (b) 252 (2015) 431-441 ( abstract )
  824. Keith M. Azzopardi, Jean-Pierre Brincat, Joseph N. Grima and Ruben Gatt,
    Advances in the study of the deformation mechanism of stishovite,
    physica status solidi (b) 252 (2015) 1486-1491 ( abstract )
  825. Chao Xu, Chunmei Liu, Manyi Duan and Haikuo Wang,
    Elastic anisotropy and thermodynamic properties of chromium tetraboride from first-principles calculations,
    physica status solidi (b) 252 (2015) 1971-1980 ( abstract )
  826. Tsuyoshi Maeda, Atsuhito Kawabata andTakahiro Wada,
    First-principles study on alkali-metal effect of Li, Na, and K in Cu2ZnSnS4 and Cu2ZnSnSe4,
    physica status solidi (c) 12 (2015) 631-637 ( abstract )
  827. Andrey Tokarev, Alexander V. Avdeenkov, Henrietta Langmi and Dmitri G. Bessarabov,
    Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms,
    International Journal of Energy Research 39 (2015) 524-528 ( abstract )
  828. Liang Huang, Mingchen Tang, Maohong Fan, Hansong Cheng,
    Density functional theory study on the reaction between hematite and methane during chemical looping process,
    Applied Energy 159 (2015) 132-144 ( abstract )
  829. Motohiro Yuasa, Masataka Hakamada, Yasumasa Chino, Mamoru Mabuchi,
    First-principles Study of Hydrogen-induced Embrittlement in Fe Grain Boundary with Cr Segregation,
    ISIJ International 55 (2015) 1131-1134 ( abstract )
  830. Kideok D. Kwon, Keith Refson, Garrison Sposito,
    Transition metal incorporation into mackinawite (tetragonal FeS),
    American Mineralogist 100 (2015) 1509-1517 ( abstract )
  831. Roberta L. Flemming, Victor Terskikh and Eric Ye,
    Aluminum environments in synthetic Ca-Tschermak clinopyroxene (CaAlAlSiO6) from Rietveld refinement, 27Al NMR, and first-principles calculations,
    American Mineralogist 100 (2015) 2219-2230 ( abstract )
  832. Chen Jianhua, Ke Baolin, Lan Lihong, Li Yuqiong,
    DFT and experimental studies of oxygen adsorption on galena surface bearing Ag, Mn, Bi and Cu impurities,
    Minerals Engineering 71 (2015) 170-179 ( abstract )
  833. Yongjun Xian, Yijie Wang, Shuming Wen, Qi Nie, Jiushuai Deng,
    Floatability and oxidation of pyrite with different spatial symmetry,
    Minerals Engineering 72 (2015) 94-100 ( abstract )
  834. Benzhou Gao et al.,
    First-principles study of spin transition and seismic properties of ferric iron-bearing post-perovskite with oxygen vacancy,
    Physics and Chemistry of Minerals 42 (2015) 163-169 ( abstract )
  835. Artur Benisek, Edgar Dachs, Michael Grodzicki,
    First-principles investigation of the lattice vibrations in the alkali feldspar solid solution,
    Physics and Chemistry of Minerals 42 (2015) 243-249 ( abstract )
  836. Sarah M. Walker, Udo Becker,
    Uranyl (VI) and neptunyl (V) incorporation in carbonate and sulfate minerals: Insight from first-principles,
    Geochimica et Cosmochimica Acta 161 (2015) 19-35 ( abstract )
  837. Anna A. Simanova et al.,
    Probing the sorption reactivity of the edge surfaces in birnessite nanoparticles using nickel(II),
    Geochimica et Cosmochimica Acta 164 (2015) 191-204 ( abstract )
  838. Yanchun Zhou, Huimin Xiang, Zhihai Feng, Zhongping Li,
    General Trends in Electronic Structure, Stability, Chemical Bonding and Mechanical Properties of Ultrahigh Temperature Ceramics TMB2 (TM = transition metal),
    Journal of Materials Science & Technology 31 (2015) 285-294 ( abstract )
  839. Yijie Zeng et al.,
    The Structural and Electronic Properties of CdS/ZnS Core-Shell Nanowires,
    Journal of Nanoscience and Nanotechnology 15 (2015) 5851-5855 ( abstract )
  840. Fakhreia Al-Sagheer, Ali Bumajdad, Metwally Madkour, Basma Ghazal,
    Optoelectronic Characteristics of ZnS Quantum Dots: Simulation and Experimental Investigations,
    Science of Advanced Materials 7 (2015) 2352-2360 ( abstract )
  841. Madhu Sarwan, Anurag Srivastava, Sadhna Singh,
    Ab-Initio Analysis of Mechanical Properties of CeX (X = N, P, As, Sb),
    Advanced Science Letters 21 (2015) 2925-2929 ( abstract )
  842. Alejandro Trejo et al.,
    Electronic structure and optical vibrational modes of 3C-SiC nanowires,
    International Journal of Nanotechnology 12 (2015) 275-284 ( abstract )
  843. Mirna Pons-Jimenez et al.,
    Supramolecular pairing among heteroaromatic compounds and the cationic surfactant C12TAC,
    Fuel 149 (2015) 174-183 ( abstract )
  844. Samuel T. Murphy,
    Mechanisms of helium accommodation in lithium metatitanate,
    Fusion Engineering and Design 101 (2015) 94-100 ( abstract )
  845. Yuxin Zhao, Shuwen Yang, Jun Zhu, Guangfu Ji, Fang Peng,
    The study of oxygen ion motion in Zn2GeO4 by Raman spectroscopy,
    Solid State Ionics 274 (2015) 12-16 ( abstract )
  846. Jizhou Jiang et al.,
    Micro/nano-structured graphitic carbon nitride-Ag nanoparticle hybrids as surface-enhanced Raman scattering substrates with much improved long-term stability,
    Carbon 87 (2015) 193-205 ( abstract )
  847. Meng HU et al.,
    Three dimensional graphdiyne polymers with tunable band gaps,
    Carbon 91 (2015) 518-526 ( abstract )
  848. Jijun Wu et al.,
    Prediction of Covalent Interactions Between Si and B, Fe, Al or Ca in Metallurgical Grade Silicon Using ab initio Molecular Dynamic Simulations,
    Silicon 7 (2015) 253-259 ( abstract )
  849. Jing Guo et al.,
    Electronic structure and optical properties of bulk In0.53Ga0.47As for near-infrared photocathode,
    Optik 126 (2015) 1061-1065 ( abstract )
  850. Mingzhu Yang, Benkang Chang, Guanghui Hao, Honggang Wang, Meishan Wang,
    Optical properties of Ga0.75Al0.25N with interstitial defects,
    Optik 126 (2015) 3349-3352 ( abstract )
  851. Mingzhu Yang, Benkang Chang, Guanghui Hao, Honggang Wang, Meishan Wang,
    Optoelectronic properties of GaN, AlN, and GaAlN alloys,
    Optik 126 (2015) 3357-3361 ( abstract )
  852. Cui Zhou, Xiao Liu, Kai Li, Tao Lu,
    Electronic and optical properties of Zn(Cu,V)O studied by first principles,
    Optik 126 (2015) 4731-4734 ( abstract )
  853. Linwei Ruan et al.,
    The physical properties of Li-doped g-C3N4 monolayer sheet investigated by the first-principles,
    Materials Research Bulletin 66 (2015) 156-162 ( abstract )
  854. Xiang-Yang Chen et al.,
    Electronic structure, optical and thermal/concentration quenching properties of Lu2-2xEu2xWO6 (0≤x≤0.2),
    Materials Research Bulletin 70 (2015) 26-31 ( abstract )
  855. Sung Wook Park et al.,
    Crystal structure, electronic structure, and photoluminescent properties of SrMoO4:Tb3+ phosphors,
    Materials Research Bulletin 70 (2015) 403-411 ( abstract )
  856. Enhai Song et al.,
    Tailored Near-Infrared Photoemission in Fluoride Perovskites through Activator Aggregation and Super-Exchange between Divalent Manganese Ions,
    Advanced Science 2 (2015) 1500089 ( abstract )
  857. T. Shen et al.,
    First principles study of structural, electronic and optical properties of BiFeO3 in ferroelectric and paraelectric phases,
    Materials Research Innovations 19 (2015) 684-688 ( abstract )
  858. J. Zhao et al.,
    Dopant effects on high temperature mechanical properties of zirconium carbide ceramics,
    Advances in Applied Ceramics 114 (2015) 338-343 ( abstract )
  859. Yanchun Zhou, Huimin Xiang, Xinpo Lu, Zhihai Feng, Zhongping Li,
    Theoretical prediction on mechanical and thermal properties of a promising thermal barrier material: Y4Al2O9,
    Journal of Advanced Ceramics 4 (2015) 83-93 ( abstract )
  860. Yang Cheng, Dahua Ren, Hong Zhang, Xinlu Cheng,
    First-principle study of the structural, electronic and optical properties of defected amorphous silica,
    Journal of Non-Crystalline Solids 416 (2015) 36-43 ( abstract )
  861. Lu Xiong, Zhong-Hua Tong, Jie-Jie Chen, Ling-Li Li, Han-Qing Yu,
    Morphology-dependent antimicrobial activity of Cu/CuxO nanoparticles,
    Ecotoxicology 24 (2015) 2067-2072 ( abstract )
  862. Nahong Song et al.,
    The hydrogen storage behavior of Li-decorated monolayer WS2: A first-principles study,
    Vacuum 117 (2015) 63-67 ( abstract )
  863. Yong Lu et al.,
    Dynamic simulation and experimental study of a novel Al extraction method from AlN under vacuum,
    Vacuum 119 (2015) 102-105 ( abstract )
  864. Fen Luo et al.,
    Elastic, mechanical, electronic properties and hardness of Nb2AsC from first principles,
    Molecular Physics 113 (2015) 1501-1507 ( abstract )
  865. Kan Luo et al.,
    Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation,
    Molecular Physics 113 (2015) 1794-1801 ( abstract )
  866. Chenxi Zhang et al.,
    Adsorption and transformation mechanism of NO2 on NaCl(100) surface: A density functional theory study,
    Science of The Total Environment 524-525 (2015) 195-200 ( abstract )
  867. Kai Liu et al.,
    Understanding the Adsorption of PFOA on MIL-101(Cr)-Based Anionic-Exchange Metal-Organic Frameworks: Comparing DFT Calculations with Aqueous Sorption Experiments,
    Environ. Sci. Technol. 49 (2015) 8657-8665 ( abstract )
  868. Zhuangqiang Gao, Dianyong Tang, Dianping Tang, Reinhard Niessner, and Dietmar Knopp,
    Target-Induced Nanocatalyst Deactivation Facilitated by Core@Shell Nanostructures for Signal-Amplified Headspace-Colorimetric Assay of Dissolved Hydrogen Sulfide,
    Analytical Chemistry 87 (2015) 10153-10160 ( abstract )
  869. Xingxing Jiang et al.,
    First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications,
    ACS Photonics 2 (2015) 1183-1191 ( abstract )
  870. Hongwei Cheng et al.,
    Synthesis, Oxygen Permeation, and CO2-Tolerance Properties of Ce0.8Gd0.2O2-δ-Ba0.95La0.05Fe1-xNbxO3-δ Dual-Phase Membranes,
    ACS Sustainable Chem. Eng. 3 (2015) 1982-1992 ( abstract )
  871. Anita Kotar, Matjaz Kotar, Primoz Sket and Janez Plavec,
    Potential of Solid-state NMR and SEM in Characterization of Tablets of Ibuprofen,
    Current Pharmaceutical Analysis 11 (2015) 124-130 ( abstract )
  872. Basile Vuichoud et al.,
    Measuring absolute spin polarization in dissolution-DNP by Spin PolarimetrY Magnetic Resonance (SPY-MR),
    Journal of Magnetic Resonance 260 (2015) 127-135 ( abstract )
  873. Piotr Paluch, Tomasz Pawlak, Marcin Oszajca, Wieslaw Lasocha, Marek J. Potrzebowski,
    Fine refinement of solid state structure of racemic form of phospho-tyrosine employing NMR Crystallography approach,
    Solid State Nuclear Magnetic Resonance 65 (2015) 2-11 ( abstract )
  874. Agris Bergins, Paul Hodgkinson,
    Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol,
    Solid State Nuclear Magnetic Resonance 65 (2015) 12-20 ( abstract )
  875. Xenia Filip, Claudiu Filip,
    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 65 (2015) 21-28 ( abstract )
  876. G.N. Manjunatha Reddy et al.,
    An NMR crystallography study of the hemihydrate of 2', 3'-O-isopropylidineguanosine,
    Solid State Nuclear Magnetic Resonance 65 (2015) 41-48 ( abstract )
  877. Valerie R. Seymour, Eike C.V. Eschenroeder, Paul A. Wright, Sharon E. Ashbrook,
    An NMR crystallographic approach to monitoring cation substitution in the aluminophosphate STA-2,
    Solid State Nuclear Magnetic Resonance 65 (2015) 64-74 ( abstract )
  878. Kevin M.N. Burgess, David L. Bryce,
    On the crystal structure of the vaterite polymorph of CaCO3: A calcium-43 solid-state NMR and computational assessment,
    Solid State Nuclear Magnetic Resonance 65 (2015) 75-83 ( abstract )
  879. Jolanta Natalia Latosinska et al.,
    Unusual case of desmotropy. Combined spectroscopy (1H-14N NQDR) and quantum chemistry (periodic hybrid DFT/QTAIM and Hirshfeld surface-based) study of solid dacarbazine (anti-neoplastic),
    Solid State Nuclear Magnetic Resonance 68-69 (2015) 13-24 ( abstract )
  880. Elisa Gambuzzi et al.,
    Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations,
    Solid State Nuclear Magnetic Resonance 68-69 (2015) 31-36 ( abstract )
  881. Ilya Frantsuzov, 1, Matthias Ernst, Steven P. Brown, Paul Hodgkinson,
    Simulating spin dynamics in organic solids under heteronuclear decoupling,
    Solid State Nuclear Magnetic Resonance 70 (2015) 28-37 ( abstract )
  882. Shinpei Matsuda, Erumu Kikuchi, Yasumasa Yamane, Yutaka Okazaki and Shunpei Yamazaki,
    Channel length dependence of field-effect mobility of c-axis-aligned crystalline In-Ga-Zn-O field-effect transistors,
    Japanese Journal of Applied Physics 54 (2015) 041103 ( abstract )
  883. Hiroshi Sakakima, Mikihiko Nishitani, Koichi Yamamoto and Takahiro Wada,
    Theoretical and experimental studies on wide-band-gap p-type conductive BaCuSeF and related compounds,
    Japanese Journal of Applied Physics 54 (2015) 08KC07 ( abstract )
  884. Tsuyoshi Maeda, Atsuhito Kawabata and Takahiro Wada,
    First-principles study on alkali-metal effect of Li, Na, and K in CuInSe2 and CuGaSe2,
    Japanese Journal of Applied Physics 54 (2015) 08KC20 ( abstract )
  885. Yan-Bin Xu et al.,
    Structural, optical, and electrical properties of pulsed laser deposition CIGSS thin films,
    Russian Journal of Physical Chemistry A 89 (2015) 2398-2401 ( abstract )
  886. Alexander J. Marsden et al.,
    Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene,
    Nano Research 8 (2015) 2620-2635 ( abstract )
  887. Juan Yang et al.,
    Radial deformation of single-walled carbon nanotubes on quartz substrates and the resultant anomalous diameter-dependent reaction selectivity,
    Nano Research 8 (2015) 3054-3065 ( abstract )
  888. Cheng-Lun Hsin et al.,
    Electronic Structure and Infrared Light Emission in Dislocation-Engineered Silicon,
    IEEE Transactions on Nanotechnology 14 (2015) 399-403 ( abstract )
  889. Yongliang Zhang, Haibo Zhao, Lei Guo, Chuguang Zheng,
    Decomposition mechanisms of Cu-based oxygen carriers for chemical looping with oxygen uncoupling based on density functional theory calculations,
    Combustion and Flame 162 (2015) 1265-1274 ( abstract )
  890. Zhong-Liang Zeng,
    First-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO2 of Oxygen Vacancies,
    Advances in Materials Science and Engineering (2015) 670243 ( abstract )
  891. X.J. Jiang et al.,
    Influence of Zr content on β-phase stability in α-type Ti-Al alloys,
    Materials Science and Engineering: A 639 (2015) 407-411 ( abstract )
  892. Xiao Hu, Jorg Schuster, Stefan E. Schulz, Thomas Gessner,
    Simulation of ALD chemistry of (nBu3P)2Cu(acac) and Cu(acac)2 precursors on Ta(110) surface,
    Microelectronic Engineering 137 (2015) 23-31 ( abstract )
  893. Hongfei Li, Yuzheng Guo, John Robertson,
    AlN-GeO2 based gate stack for improved reliability of Ge MOSFETs,
    Microelectronic Engineering 147 (2015) 168-170 ( abstract )
  894. Yuzheng Guo, John Robertson,
    Comparison of oxygen vacancy defects in crystalline and amorphous Ta2O5,
    Microelectronic Engineering 147 (2015) 254-259 ( abstract )
  895. Haifeng Shi, Changping Zhou, Chengliang Zhang,
    Silver vanadate nanowires: photocatalytic properties and theoretical calculations,
    Research on Chemical Intermediates 41 (2015) 7725-7737 ( abstract )
  896. Zhen Zhao, Zhi Li, Qi Wang, Ying Wang,
    Quantum chemical study of thermal decomposition mechanism and polymorph predict phase transitions of magnesite,
    Research on Chemical Intermediates 41 (2015) 8471-8482 ( abstract )
  897. Wen-Zhe Yu, Jia-An Yan and Shang-Peng Gao,
    Band Gap Characters and Ferromagnetic/Antiferromagnetic Coupling in Group-IV Monolayers Tuned by Chemical Species and Hydrogen Adsorption Configurations,
    Nanoscale Research Letters 10 (2015) 351 ( abstract )
  898. Zhengwei Zhang et al.,
    Study on adsorption and desorption of ammonia on graphene,
    Nanoscale Research Letters 10 (2015) 359 ( abstract )
  899. Yanchun Zhou, Bin Liu, Huimin Xiang, Zhihai Feng & Zhongping Li,
    YB6: A 'Ductile' and Soft Ceramic with Strong Heterogeneous Chemical Bonding for Ultrahigh-Temperature Applications,
    Materials Research Letters 3 (2015) 210-215 ( abstract )
  900. Laura E Budd, Richard M Ibberson, William G Marshall and Simon Parsons,
    The effect of temperature and pressure on the crystal structure of piperidine,
    Chemistry Central Journal 9 (2015) 18 ( abstract )
  901. Xue Lei, G J Zhao, X X Liang and T L Song,
    First-principle Studies of Lattice and Electronic Structure of BexZn1-xO,
    Journal of Physics: Conference Series 574 (2015) 012049 ( abstract )
  902. Ahmad Nazrul Rosli, Izzati Fatimah Wahab, Noriza Ahmad Zabidi and Hasan Abu Kassim,
    The Study of Band Structure of Graphite Intercalation Compound Containing Sodium Calculated Using Density Functional Theory,
    Journal of Physics: Conference Series 622 (2015) 012049 ( abstract )
  903. Sandeep Kumar Jain and Pankaj Srivastava,
    Enhanced Stability of Carbon Doped Boron Nanotubes: An ab-initio Approach,
    IOP Conference Series: Materials Science and Engineering 73 (2015) 012075 ( abstract )
  904. X J Wei, Y P Liu and S P Han,
    Atomistic modeling determination of placeholder binding energy of Ti, C, and N atoms on a-Fe (100) surfaces,
    IOP Conference Series: Materials Science and Engineering 103 (2015) 012033 ( abstract )
  905. Tingjing Hu et al.,
    Effects of pressure on the carrier behavior of HgSe,
    High Pressure Research 35 (2015) 372-378 ( abstract )
  906. Yang-Yang Wu, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju,
    A density functional theory study of adsorption and dissociation of isopropyl nitrate on an Al(111) surface,
    Canadian Journal of Chemistry 93 (2015) 362-367 ( abstract )
  907. Xianqi Kong et al.,
    Are the amide bonds in N-acyl imidazoles twisted? A combined solid-state 17O NMR, crystallographic, and computational study,
    Canadian Journal of Chemistry 93 (2015) 451-458 ( abstract )
  908. Alexandra Faucher, Victor V. Terskikh, Roderick E. Wasylishen,
    Assessing distortion of the AF6- (A=As, Sb) octahedra in solid hexafluorometallates(V) via NMR spectroscopy,
    Canadian Journal of Chemistry 93 (2015) 938-944 ( abstract )
  909. Xianqi Kong, Victor Terskikh, Abouzar Toubaei, Gang Wu,
    A solid-state 17O NMR study of platinum-carboxylate complexes: carboplatin and oxaliplatin,
    Canadian Journal of Chemistry 93 (2015) 945-953 ( abstract )
  910. Zoe E.M. Reeve, Gillian R. Goward, Alex D. Bain,
    Identification of electrochemical reaction products in lithium-oxygen cells with 7Li nutation spectroscopy,
    Canadian Journal of Chemistry 93 (2015) 976-982 ( abstract )
  911. Igor L. Moudrakovski, Christopher I. Ratcliffe, John A. Ripmeester,
    Introducing new half-integer quadrupolar nuclei for solid state NMR of inclusion compounds,
    Canadian Journal of Chemistry 93 (2015) 1014-1024 ( abstract )
  912. Dong Xiang, Qiong Wu, Zhichao Liu, Weihua Zhu, Heming Xiao,
    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 93 (2015) 1191-1198 ( abstract )
  913. Xing Meng-Jiang, Li Bin-Hua, Yu Zheng-Tao and Chen Qi,
    Structural, Elastic, and Electronic Properties of a New Phase of Carbon,
    Communications in Theoretical Physics 64 (2015) 237-243 ( abstract )
  914. Zhi-Qian Chen, Feng Li, Meng Hu, Chun-Mei Li,
    Elastic properties, hardness, and anisotropy in baddeleyite IVTMO2 (M=Ti, Zr, Hf),
    Science China Materials 58 (2015) 893-905 ( abstract )
  915. Shengli Zhang et al.,
    Structural and electronic properties of atomically thin germanium selenide polymorphs,
    Science China Materials 58 (2015) 929-935 ( abstract )
  916. Xu Yuan-Hui, Liu Hui-Yun, Hao Xian-Feng, Chen Rong-Na and Gao Fa-Ming,
    First Principles Study on Mechanical Properties of Superhard α-Ga Boron,
    Chinese Physics Letters 32 (2015) 026101 ( abstract )
  917. Liu Yun-Fang, Cheng Lai-Fei, Zeng Qing-Feng and Zhang Li-Tong,
    Effects of N on Electronic and Mechanical Properties of H-Type SiC,
    Chinese Physics Letters 32 (2015) 087103 ( abstract )
  918. Zhuang Chun-Qiang and Liu Lei,
    Fluctuations of electrical and mechanical properties of diamond induced by interstitial hydrogen,
    Chinese Physics B 24 (2015) 018101 ( abstract )
  919. Jiang Liang-Bao, Liu Yu, Zuo Si-Bin and Wang Wen-Jun,
    Room-temperature ferromagnetism with high magnetic moment in Cu-doped AlN single crystal whiskers,
    Chinese Physics B 24 (2015) 027503 ( abstract )
  920. Xu Ning, Li Jian-Fu, Huang Bo-Long, Wang Bao-Lin,
    Low-temperature phase transformation from nanotube to sp3 superhard carbon phases,
    Chinese Physics B 24 (2015) 066102 ( abstract )
  921. Gao Yong-Chun, Wang Xiao-Tian, Habib Rozale,
    First principles study on d0 half-metallic properties of full-Heusler compounds RbCaX2 (X=C, N, and O),
    Chinese Physics B 24 (2015) 067102 ( abstract )
  922. Luo Xiao-Ning et al.,
    Low-temperature physical properties and electronic structures of Ni3Sb, Ni5Sb2, NiSb2, and NiSb,
    Chinese Physics B 24 (2015) 067201 ( abstract )
  923. Dai Yue-Hua, Chen Zhen, Jin Bo, Li Ning and Li Xiao-Feng,
    Optimal migration path of Ag in HfO2: A first-principles study,
    Chinese Physics B 24 (2015) 073101 ( abstract )
  924. Zhang Han et al.,
    Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation,
    Chinese Physics B 24 (2015) 073301 ( abstract )
  925. Sang Dan-Dan, Wang Qing-Lin, Han Chong, Chen Kai and Pan Yue-Wu,
    Electronic and optical properties of lithium niobate under high pressure: A first-principles study,
    Chinese Physics B 24 (2015) 077104 ( abstract )
  926. Li Hui-Ran, Cheng Xin-Lu, Zhang Hong and Zhao Feng,
    Influences of neutral oxygen vacancies and E'1 centers on α-quartz,
    Chinese Physics B 24 (2015) 106105 ( abstract )
  927. M. A. Hadi et al.,
    Structural, Elastic, and Electronic Properties of Recently Discovered Ternary Silicide Superconductor Li2IrSi3: An ab-initio Study,
    Chinese Physics B 24 (2015) 117401 ( abstract )
  928. Wang Li-Ying et al.,
    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 24 (2015) 126201 ( abstract )
  929. Liu Lei et al.,
    First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa,
    Chinese Physics B 24 (2015) 127401 ( abstract )
  930. Y. C. Gao, Y. Zhang, X. T. Wang,
    Phase stability, band gap, and electronic and magnetic properties of quaternary heusler alloys FeMnScZ (Z = Al, Ga, In),
    Journal of the Korean Physical Society 66 (2015) 959-965 ( abstract )
  931. Y. C. Gao, X. T. Wang,
    First-principle investigation of the d0 half-metallic properties in full-Heusler compounds CsAX2 (A = Mg, Ca, Sr, and Ba; X = N, and O),
    Journal of the Korean Physical Society 66 (2015) 1160-1166 ( abstract )
  932. Y. C. Gao, X. T. Wang, H. Rozale, J. W. Lu,
    Theoretical investigations of electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2VZ (Z = Al, Ga, In),
    Journal of the Korean Physical Society 67 (2015) 881-888 ( abstract )
  933. Yu-Xin Zhao et al.,
    Electronic structure, phase transition, and elastic properties of ScC under high pressure,
    Journal of the Korean Physical Society 67 (2015) 2070-2076 ( abstract )
  934. B. Andriyevsky et al.,
    Influence of uniaxial stresses on electronic and optical properties of β-K2SO4 crystal,
    Materials Science-Poland 33 (2015) 11-17 ( abstract )
  935. Shen Tao et al.,
    First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases,
    Materials Science-Poland 33 (2015) 169-174 ( abstract )
  936. A. Gil and M. Makowska-Janusik,
    Magnetic and Electronic Properties of Selected Rare-Earth Chromium Germanides Compounds,
    Acta Physica Polonica A 127 (2015) 385-387 ( abstract )
  937. T. Chihi, M. Fatmi, B. Ghebouli, M. A. Ghebouli, A. Bouhemadou,
    Theoretical Prediction of Structural, Elastic and Electronic Properties of M5Si5 (M=Ti, Zr) Compounds,
    Brazilian Journal of Physics 45 (2015) 302-307 ( abstract )
  938. Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu,
    Structural, Mechanical, and Electronic Properties of Monoclinic N2H5N3 Under Pressure,
    Brazilian Journal of Physics 45 (2015) 399-403 ( abstract )
  939. Cui-hua Zhao, Jian-hua Chen, Yu-qiong Li, Qian He, Bo-zeng Wu,
    Electronic structure and flotation behavior of complex mineral jamesonite,
    Transactions of Nonferrous Metals Society of China 25 (2015) 590-596 ( abstract )
  940. B. Ghebouli et al.,
    First-principles calculations of structural, electronic, elastic and thermal properties of phase M2SiC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W),
    Transactions of Nonferrous Metals Society of China 25 (2015) 915-925 ( abstract )
  941. Dong-yun Zhang et al.,
    Atomistic simulation of defected magnesium hydroxide as flame retardants,
    Transactions of Nonferrous Metals Society of China 25 (2015) 4080-4088 ( abstract )
  942. Fen Luo et al.,
    Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature,
    Chinese Journal of Chemical Physics 28 (2015) 263 ( abstract )
  943. Kong Long-Juan, Liu Guang-Hua, Dai Gen-Hong, Qiang Ling,
    Structural, Electronic and Optical Properties of the Monoclinic α-CoV2O6,
    Chinese Journal of Structural Chemistry 34 (2015) 799-806
  944. Suo Ling, Lv Jin, Wu Hai-Shun,
    Structural, Electronic and Magnetic Properties of Mn4TM (TM = 3d, 4d) Clusters,
    Chinese Journal of Structural Chemistry 34 (2015) 1041-1055 ( abstract )
  945. Rong Cheng, Liu Jin-Ying, Lin Jian-Di, Li Qing-Lu,
    Synthesis and DFT Calculation of a Fourcoordinated Manganese Compound Mn2(BPTC),
    Chinese Journal of Structural Chemistry 34 (2015) 1170-1178 ( abstract )
  946. Qing-Yang Fan et al.,
    First-principles Study of Structural, Elastic, Anisotropic, and Thermodynamic Properties of R3-22C,
    Chinese Journal of Physics 53 (2015) 100601 ( abstract )
  947. T. Chihi et al.,
    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 53 (2015) 100802 ( abstract )
  948. Bingkai Zhang, Jing Liu, Guoliang Dai, Ming Chang, Chuguang Zheng,
    Insights into the mechanism of heterogeneous mercury oxidation by HCl over V2O5/TiO2 catalyst: Periodic density functional theory study,
    Proceedings of the Combustion Institute 35 (2015) 2855-2865 ( abstract )
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    Assignment for Vibrational Spectra of BaTiO3 Ferroelectric Ceramic Based on the First-Principles Calculation,
    Acta Physico-Chimica Sinica 31 (2015) 1059-1068 ( abstract )
  950. Shao-fei Duan et al.,
    Calculation of interaction of AlCl, AlCl2 and AlCl3 on Al4C3 (001) Al4CO4 (001) and Al2CO (001) planes,
    Journal of Central South University 22 (2015) 43-58 ( abstract )
  951. Yong-jun Xian, Qi Nie, Shu-ming Wen, Jian Liu, Jiu-shuai Deng,
    Investigation of pyrite surface state by DFT and AFM,
    Journal of Central South University 22 (2015) 2508-2514 ( abstract )
  952. Bidhu Bhusan Das, Venugopal Potu, Govinda Rao Ruppa,
    Synthesis, crystal structure and magnetic studies of ZnY2O4 oxide,
    Indian Journal of Pure & Applied Physics 53 (2015) 399-403 ( abstract )
  953. Tian-yao Zhang et al.,
    Terahertz Absorption Spectra Simulation of Glutamine Based on Quantum-Chemical Calculation,
    Spectroscopy and Spectral Analysis 35 (2015) 2073-2077 ( abstract )
  954. Cui Zhou et al.,
    First principles study of the electronic properties of MgO under pressure,
    In: Proceedings of International Conference on Materials, Environmental and Biological Engineering (2015) 837-840 ( volume )
  955. Huayang Li, Qingbo Wang,
    The electronic properties of ferropericlase under pressure calculated by first principles,
    In: Proceedings of First International Conference on Information Sciences, Machinery, Materials and Energy (2015) 730-733 ( abstract )
  956. Hanjiang Xiu et al.,
    The effect of oxygen vacancy on structures and optical properties of the lead-free Ba0.5Sr0.5TiO3 by first-principles calculation,
    In: Proceedings of 5th International Conference on Information Engineering for Mechanics and Materials (2015) 830-836 ( abstract )
  957. Kai-yuan Liu and Hui Zhao,
    Vibrational Properties of α-SiO2 Under Pressure from First-principles Study,
    In: Proceedings of International Conference on Applied Mechanics and Mechatronics Engineering (AMME 2015) (2015) 79-83 ( homepage )
  958. Pengxian Lu and Xuemei Wang,
    First-principles Calculation of Silicon Nanowire,
    In: Advanced Material Engineering (2015) 3-13 ( abstract )
  959. Tufan Roy and Aparna Chakrabarti,
    Study of effect of copper-substitution at Ga site in some Ga-based Heusler alloys from first-principles calculations,
    In: AIP Conf. Proc. 1665 (2015) 090036 ( abstract )
  960. Bhanu P. Singh, V. Kumar and S. K. Tripathy,
    First-principle calculations of optical and phonon properties of wurtzite gallium nitride,
    In: AIP Conf. Proc. 1675 (2015) 030046 ( abstract )
  961. Guillaume Ferlat,
    Rings in Network Glasses: The B2O3 Case,
    In: Molecular Dynamics Simulations of Disordered Materials, Springer Series in Materials Science 1215 (2015) 367-414 ( abstract )
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    Toward a Comprehensive Mechanistic Understanding of Hydrogen Uptake in Zirconium Alloys by Combining Atom Probe Analysis With Electronic Structure Calculations,
    In: Zirconium in the Nuclear Industry 17 (2015) 515-539 ( abstract )
  963. Lan-xin Wang, Shan Yao, Bin Wen,
    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 47 (2015) 93-98 ( abstract )
  964. Shu-lan Zhou,Xiao-dong Han, Xian Zhao, Xiang-ping Jiang,
    First-principles study on the electronic structure and optical properties of Mn-doped NaNbO3,
    In: Proc. 2015 Symposium on Piezoelectricity, Acoustic Waves, and Device Applications (2015) 80-83 ( abstract )
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    A Novel Approach to Identify the Carrier Transport Path and Its Correlation to the Current Variation in RRAM,
    In: 2015 IEEE International Memory Workshop (2015) 30-33 ( abstract )
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    Several magnetic semiconductors based on the quaternary Heusler compounds,
    In: 2015 IEEE International Magnetics Conference (INTERMAG) (2015) 15303206 ( abstract )
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