CASTEP Scientific References - 2012

1. Jian Sun, Miguel Martinez-Canales, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs,
   Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures,
   Physical Review Letters 108 (2012) 045503 ( abstract )
2. Miguel Martinez-Canales, Chris J. Pickard, Richard J. Needs,
   Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures,
   Physical Review Letters 108 (2012) 045704 ( abstract )
3. Sung-Yoon Chung, Si-Young Choi, Seongsu Lee, and Yuichi Ikuhara,
   Distinct Configurations of Antisite Defects in Ordered Metal Phosphates: Comparison between LiMnPO₄ and LiFePO₄,
   Physical Review Letters 108 (2012) 195501 ( abstract )
4. Huiyang Gou et al.,
   Unusual rigidity and ideal strength of CrB₄ and MnB₄,
   Applied Physics Letters 100 (2012) 111907 ( abstract )
5. Yu Liu et al.,
   Adjustable nitrogen-vacancy induced magnetism in AlN,
   Applied Physics Letters 100 (2012) 122401 ( abstract )
6. C. L. Tan, Y. W. Huang, X. H. Tian, J. X. Jiang, and W. Cai,
   Origin of magnetic properties and martensitic transformation of Ni-Mn-In magnetic shape memory alloys,
   Applied Physics Letters 100 (2012) 132402 ( abstract )
7. Shengjie Dong and Hui Zhao,
   Pressure-induced ferromagnetism in open structure alkali metals from first principles,
   Applied Physics Letters 100 (2012) 142404 ( abstract )
8. A. Chroneos and A. Dimoulas,
   Defect configurations of high-k cations in germanium,
   Journal of Applied Physics 111 (2012) 023714 ( abstract )
9. D. M. Song, J. C. Li and Q.Jiang,
   Visible light photocatalysis of single-walled (Zn_4/6Cu_2/6O)₃/(Zn_5/6Cu_1/6O)₃ superlattice nanotube for redox reaction of water calculated by generalized gradient approximations with the Hubbard U model,
   Journal of Applied Physics 111 (2012) 034318 ( abstract )
10. Fumitaro Ishikawa, Shinichiro Furuse, Kengo Sumiya, Akihiro Kinoshita, and Masato Morifuji,
    Nitrogen δ-doping for band engineering of GaAs-related quantum structures,
    Journal of Applied Physics 111 (2012) 053512 ( abstract )
11. Liang-Jun Yin et al.,
    Europium location in the AlN: Eu green phosphor prepared by a gas-reduction-nitridation route,
    Journal of Applied Physics 111 (2012) 053534 ( abstract )
12. Xing Ming et al.,
    Unusual intermediate spin Fe³⁺ ion in antiferromagnetic Li₃FeN₂,
    Journal of Applied Physics 111 (2012) 063704 ( abstract )
13. H. B. Xiao et al.,
    Influence of oxygen vacancy on the electronic structure of CaCu₃Ti₄O₁₂ and its deep-level vacancy trap states by first-principle calculation,
    Journal of Applied Physics 111 (2012) 063713 ( abstract )
14. Roland Gillen and John Robertson,
    Hybrid functional calculations of the Al impurity in α quartz: Hole localization and electron paramagnetic resonance parameters,
    Physical Review B 85 (2012) 014117 ( abstract )
15. A. Bhattacharya, S. Bhattacharya, and G. P. Das,
    Band gap engineering by functionalization of BN sheet,
    Physical Review B 85 (2012) 035415 ( abstract )
16. L. Fishwick, M. Walker, M. K. Bradley, D. P. Woodruff, and C. F. McConville,
    Surface structure of GaP(110): Ion scattering and density functional theory study,
    Physical Review B 85 (2012) 045322 ( abstract )
17. Takatsugu Endo, Scarlett Widgeon, Ping Yu, Sabyasachi Sen, and Keiko Nishikawa,
    Cation and anion dynamics in supercooled and glassy states of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate: Results from ¹³C, ³¹P, and ¹⁹F NMR spectroscopy,
    Physical Review B 85 (2012) 054307 ( abstract )
18. James D. Aldous et al.,
    Cubic MnSb: Epitaxial growth of a predicted room temperature half-metal,
    Physical Review B 85 (2012) 060403 ( abstract )
19. N. D. Drummond, V. Zolyomi, and V. I. Fal'ko,
    Electrically tunable band gap in silicene,
    Physical Review B 85 (2012) 075423 ( abstract )
20. Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney, and Peter D. Haynes,
    Fermi-level pinning can determine polarity in semiconductor nanorods,
    Physical Review B 85 (2012) 115404 ( abstract )
21. Henrik Gronbeck et al.,
    Mechanism for reversed photoemission core-level shifts of oxidized Ag,
    Physical Review B 85 (2012) 115445 ( abstract )
22. B. Huang and J. Robertson,
    Nature of defects and gap states in GeTe model phase change materialss,
    Physical Review B 85 (2012) 125305 ( abstract )
23. Jin-Ke Bao et al.,
    Weakly ferromagnetic metallic state in heavily doped Ba_1-xK_xMn₂As₂,
    Physical Review B 85 (2012) 144523 ( abstract )
24. Sang Soo Han, Hyun Jung, Dong Hyun Jung, Seung-Hoon Choi, and Noejung Park,
    Stability of hydrogenation states of graphene and conditions for hydrogen spillover,
    Physical Review B 85 (2012) 155408 ( abstract )
25. Naoki Imamura, Hiroshi Mizoguchi, and Hideo Hosono,
    Superconductivity in LaT_MBN and La₃T_M2B₂N₃ (T_M = Transition Metal) Synthesized under High Pressure,
    J. Am. Chem. Soc. 134 (2012) 2516–2519 ( abstract )
26. Alex Rojas, Luis Gomez-Hortiguela, and Miguel A. Camblor,
    Zeolite Structure Direction by Simple Bis(methylimidazolium) Cations: The Effect of the Spacer Length on Structure Direction and of the Imidazolium Ring Orientation on the ¹⁹F NMR Resonances,
    J. Am. Chem. Soc. 134 (2012) 3845–3856 ( abstract )
27. Rachel Nathaniel Kerber et al.,
    Nature and Structure of Aluminum Surface Sites Grafted on Silica from a Combination of High-Field Aluminum-27 Solid-State NMR Spectroscopy and First-Principles Calculations,
    J. Am. Chem. Soc. 134 (2012) 6767–6775 ( abstract )
28. Jakub S. Jirkovsky, Itai Panas, Simon Romani, Elisabet Ahlberg, and David J. Schiffrin,
    Potential-Dependent Structural Memory Effects in Au-Pd Nanoalloys,
    J. Phys. Chem. Lett. 3 (2012) 315–321 ( abstract )
29. Martin Dracinsky, Milos Budesinsky, Beata Warzajtis, and Urszula Rychlewska,
    Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods,
    J. Phys. Chem. A 116 (2012) 680–688 ( abstract )
30. Luke A. O'Dell, Christopher I. Ratcliffe, Xianqi Kong, and Gang Wu,
    Multinuclear Solid-State Nuclear Magnetic Resonance and Density Functional Theory Characterization of Interaction Tensors in Taurine,
    J. Phys. Chem. A 116 (2012) 1008–1014 ( abstract )
31. Yutaka Natsume et al.,
    Chemical-State Analysis of Organic Semiconductors Using Soft X-ray Absorption Spectroscopy Combined with First-Principles Calculation,
    J. Phys. Chem. A 116 (2012) 1527–1531 ( abstract )
32. Hongxia Bu et al.,
    Isoelectronic Doping of Graphdiyne with Boron and Nitrogen: Stable Configurations and Band Gap Modification,
    J. Phys. Chem. A 116 (2012) 3934–3939 ( abstract )
33. Tingting Lin, Xiang-Yang Liu, and Chaobin He,
    Calculation of Infrared/Raman Spectra and Dielectric Properties of Various Crystalline Poly(lactic acid)s by Density Functional Perturbation Theory (DFPT) Method,
    J. Phys. Chem. B 116 (2012) 1524–1535 ( abstract )
34. Marco Delgado et al.,
    Evolution of Structure and of Grafting Properties of γ-Alumina with Pretreatment Temperature,
    J. Phys. Chem. C 116 (2012) 834–843 ( abstract )
35. Eduardo Cuervo Reyes, Adam Slabon-Turski, Christian Mensing, and Reinhard Nesper,
    Spin-Glass Behavior and Electronic Structure of LiEu₂Si₃,
    J. Phys. Chem. C 116 (2012) 1158–1164 ( abstract )
36. Daejin Kim et al.,
    Pillared Covalent Organic Frameworks with Balanced Volumetric and Gravimetric Hydrogen Uptake,
    J. Phys. Chem. C 116 (2012) 1479–1484 ( abstract )
37. Eduardo Cuervo Reyes and Reinhard Nesper,
    Electronic Structure and Properties of the Alkaline Earth Monosilicides,
    J. Phys. Chem. C 116 (2012) 2536–2542 ( abstract )
38. Martin R. Mitchell, Diego Carnevale, Robin Orr, Karl R. Whittle and Sharon E. Ashbrook,
    Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: ⁸⁹Y MAS NMR and First-Principles Calculations,
    J. Phys. Chem. C 116 (2012) 4273–4286 ( abstract )
39. Tianfu Zhang, Marco Sacchi, David A. King, and Stephen M. Driver,
    Coverage-Dependent Structural Evolution in the Interaction of NO₂ with Au{111},
    J. Phys. Chem. C 116 (2012) 5637–5645 ( abstract )
40. Fang Wang, Hongchen Du, Jianying Zhang, and Xuedong Gong,
    First-Principle Study on High-Pressure Behavior of Crystalline Polyazido-1,3,5-triazine,
    J. Phys. Chem. C 116 (2012) 6745–6753 ( abstract )
41. Zongyan Zhao, Zhaosheng Li, and Zhigang Zou,
    A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO₂ Surfaces,
    J. Phys. Chem. C 116 (2012) 7430–7441 ( abstract )
42. Peng Li, Shuxin Ouyang, Guangcheng Xi, Tetsuya Kako, and Jinhua Ye,
    The Effects of Crystal Structure and Electronic Structure on Photocatalytic H₂ Evolution and CO₂ Reduction over Two Phases of Perovskite-Structured NaNbO₃,
    J. Phys. Chem. C 116 (2012) 7621–7628 ( abstract )
43. Alexander V. Gavrilenko, Carl E. Bonner, and Vladimir I. Gavrilenko,
    Ethanol adsorption on the Si (111) surface: First principles study,
    Journal of Chemical Physics 136 (2012) 114703 ( abstract )
44. Jung-Il Hong et al.,
    Magnetism in Dopant-Free ZnO Nanoplates,
    Nano Letters 12 (2012) 576–581 ( abstract )
45. Nan Gao, Wei Tao Zheng and Qing Jiang,
    Density functional theory calculations for two-dimensional silicene with halogen functionalization,
    Physical Chemistry Chemical Physics 14 (2012) 257–261 ( abstract )
46. Marco Sacchi, Martin C. E. Galbraith and Stephen J. Jenkins,
    The interaction of iron pyrite with oxygen, nitrogen and nitrogen oxides: a first-principles study,
    Physical Chemistry Chemical Physics 14 (2012) 3627–3633 ( abstract )
47. Li-Ming Yang, Ponniah Ravindran, Ponniah Vajeeston and Mats Tilset,
    Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties,
    Physical Chemistry Chemical Physics 14 (2012) 4713–4723 ( abstract )
48. Bor Kae Chang, Nicholas C Bristowe, Paul D Bristowe and Anthony K Cheetham, Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate,
    Physical Chemistry Chemical Physics 14 (2012) 7059–7064 ( abstract )
49. Zhi Yang et al.,
    Density functional theory studies of Nb-benzene and Nb-borazine sandwich clusters and molecular wires,
    Journal of Physics B 45 (2012) 025102 ( abstract )
50. P Pluengphon, T Bovornratanaraks, S Vannarat and U Pinsook,
    The effects of Na on high pressure phases of CuIn_0.5Ga_0.5Se₂ from ab initio calculation,
    Journal of Physics: Condensed Matter 24 (2012) 095802 ( abstract )
51. Ran He, Z S Lin, Tao Zheng, He Huang and C T Chen,
    Energy band gap engineering in borate ultraviolet nonlinear optical crystals: ab initio studies,
    Journal of Physics: Condensed Matter 24 (2012) 145503 ( abstract )
52. Sima Aminorroaya-Yamini, Chao Zhang, Xiaolin Wang and Ivan Nevirkovets,
    Crystal structure, electronic structure and thermoelectric properties of n-type BiSbSTe₂,
    Journal of Physics D: Applied Physics 45 (2012) 125301 ( abstract )
53. M. G. Brik,
    First-principles calculations of electronic, optical and elastic properties of Ba₂MgWO₆ double perovskite,
    Journal of Physics and Chemistry of Solids 73 (2012) 252–256 ( abstract )
54. Y. H. Liu et al.,
    Study on the transformation from NaCl-type Na₂TiO₃ to layered titanate,
    Journal of Physics and Chemistry of Solids 73 (2012) 402–406 ( abstract )
55. Dan Li, Furi Ling, Zhenye Zhu, Huayu Zhang, Xinghong Zhang,
    First-principles studies on the electronic and optical properties of CuAlSe₂ and CuAl₅Se₈,
    Journal of Physics and Chemistry of Solids 73 (2012) 617–621 ( abstract )
56. Haifeng Shi, Zhigang Zou,
    Photophysical and photocatalytic properties of ANbO₃ (A=Na, K) photocatalysts,
    Journal of Physics and Chemistry of Solids 73 (2012) 788–792 ( abstract )
57. Barbara Szpunar,
    Investigation of urania within LDA+U method,
    Journal of Physics and Chemistry of Solids 73 (2012) 1003–1009 ( abstract )
58. Elena Bichoutskaia et al.,
    High-precision imaging of an encapsulated Lindqvist ion and correlation of its structure and symmetry with quantum chemical calculations,
    Nanoscale 4 (2012) 1190–1199 ( abstract )
59. Pan Li et al.,
    Effects of surface chemistry on the morphology transformation of ZnWO₄ nanocrystals: investigated from experiment and theoretical calculations,
    CrystEngComm 14 (2012) 920–928 ( abstract )
60. Zhonghua Li et al.,
    Single crystal titanate-zirconate nanoleaf: Synthesis, growth mechanism and enhanced photocatalytic hydrogen evolution properties,
    CrystEngComm 14 (2012) 1874–1880 ( abstract )
61. Yonggang Wang et al.,
    Hydrothermal growths, optical features and first-principles calculations of sillenite-type crystals comprising discrete MO₄ tetrahedra,
    CrystEngComm 14 (2012) 1063–1068 ( abstract )
62. Andrew S. Tatton et al.,
    Probing intermolecular interactions and nitrogen protonation in pharmaceuticals by novel ¹⁵N-edited and 2D ¹⁴N-¹H solid-state NMR,
    CrystEngComm 14 (2012) 2654–2659 ( abstract )
63. Wenlin Zhang , Jianfeng Sun , Xiaoqing Wang , Guangqiu Shen and Dezhong Shen,
    Crystal growth and optical properties of a noncentrosymmetric molybdenum tellurite, Na₂Te₃Mo₃O₁₆,
    CrystEngComm 14 (2012) 3490–3494 ( abstract )
64. Fan Dong et al.,
    One-pot template-free synthesis, growth mechanism and enhanced photocatalytic activity of monodisperse (BiO)₂CO₃ hierarchical hollow microspheres self-assembled with single-crystalline nanosheets,
    CrystEngComm 14 (2012) 3534–3544 ( abstract )
65. Kangfu Zhou, Yihua Zhu, Xiaoling Yang, Jinghong Zhou, Chunzhong Li,
    Demonstration of Photoluminescence and Metal-Enhanced Fluorescence of Exfoliated MoS₂,
    ChemPhysChem 13 (2012) 699–702 ( abstract )
66. Xiaohui Yu, Tingjun Hou, Xuhui Sun, Youyong Li,
    The Influence of Defects on Mo-Doped TiO₂ by First-Principles Studies,
    ChemPhysChem 13 (2012) 1514–1521 ( abstract )
67. Zongyan Zhao et al.,
    Band-Edge Electronic Structure of β-In₂S₃: The Role of s or p Orbitals of Atoms at Different Lattice Positions,
    ChemPhysChem 13 (2012) 1551–1556 ( abstract )
68. Dajiang Mei et al.,
    LiGaGe₂Se₆: A New IR Nonlinear Optical Material with Low Melting Point,
    Inorganic Chemistry 51 (2012) 1035–1040 ( abstract )
69. Anne-Laure Rollet et al.,
    Synthesis and Structure Resolution of RbLaF₄,
    Inorganic Chemistry 51 (2012) 2272–2282 ( abstract )
70. Xiao-Ming Wang et al.,
    Promising Oxonitridosilicate Phosphor Host Sr₃Si₂O₄N₂: Synthesis, Structure, and Luminescence Properties Activated by Eu²⁺ and Ce³⁺/Li⁺ for pc-LEDs,
    Inorganic Chemistry 51 (2012) 3540–3547 ( abstract )
71. Kai Feng et al.,
    NaGe₃P₃: a new ternary germanium phosphide featuring an unusual [Ge₃P₇] ring,
    Dalton Transactions 41 (2012) 484–489 ( abstract )
72. Su-Yun Zhang, Chun-Li Hu and Jiang-Gao Mao,
    New mixed metal selenites and tellurites containing Pd²⁺ ions in a square planar geometry,
    Dalton Transactions 41 (2012) 2011–2017 ( abstract )
73. John P. S. Mowat et al.,
    A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO₂ adsorption,
    Dalton Transactions 41 (2012) 3937–3941 ( abstract )
74. Wenlong Yin et al.,
    BaGa₂MQ₆ (M = Si, Ge; Q = S, Se): a new series of promising IR nonlinear optical materials,
    Dalton Transactions 41 (2012) 5653–5661 ( abstract )
75. Charlotte Martineau et al.,
    SMARTER crystallography of the fluorinated inorganic-organic compound Zn₃Al₂F₂^{.[HAmTAZ]₆,
    Dalton Transactions 41 (2012) 6232–6241 ( abstract )}
76. Chang Q Sun, Xi Zhang and Weitao Zheng,
    The hidden force opposing ice compression,
    Chemical Science 3 (2012) 1455–1460 ( abstract )
77. Robert J. Attrell, Cory M. Widdifield, Ilia Korobkov, and David L. Bryce,
    Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy,
    Crystal Growth & Design 12 (2012) 1641–1653 ( abstract )
78. Caixia Xu, Qian Li, Yunqing Liu, Jinping Wang, and Haoran Geng,
    Hierarchical Nanoporous PtFe Alloy with Multimodal Size Distributions and Its Catalytic Performance toward Methanol Electrooxidation,
    Langmuir 28 (2012) 1886–1892 ( abstract )
79. Liming Sun et al.,
    Synergistic Effects in La/N Codoped TiO2 Anatase (101) Surface Correlated with Enhanced Visible-Light Photocatalytic Activity,
    Langmuir 28 (2012) 5882–5891 ( abstract )
80. Linjuan Zhang et al.,
    Lattice distortion and its role in the magnetic behavior of the Mn-doped ZnO system,
    New Journal of Physics 14 (2012) 013033 ( abstract )
81. Itziar Goikoetxea et al.,
    Non-adiabatic effects during the dissociative adsorption of O₂ at Ag(111)? A first-principles divide and conquer study,
    New Journal of Physics 14 (2012) 013050 ( abstract )
82. Yongjun Zhou et al.,
    First-principles study on the catalytic role of Ag in the oxygen adsorption of LaMnO₃(0 0 1) surface,
    Applied Surface Science 258 (2012) 2602–2606 ( abstract )
83. Jun Zhou et al.,
    Density functional theory study on oxygen adsorption in LaSrCoO₄: An extended cathode material for solid oxide fuel cells,
    Applied Surface Science 258 (2012) 3133–3138 ( abstract )
84. Hui Zhao, Na Qin,
    The stability boundary of group-III transition metal diboride ScB₂ (0 0 0 1) surfaces,
    Applied Surface Science 258 (2012) 3328–3330 ( abstract )
85. Qi-Jun Liu et al.,
    Structural and electronic properties of cubic SrHfO₃ surface: First-principles calculations,
    Applied Surface Science 258 (2012) 3455–3461 ( abstract )
86. Baojun Wang, Luzhi Song, Riguang Zhang,
    The dehydrogenation of CH₄ on Rh(1 1 1), Rh(1 1 0) and Rh(1 0 0) surfaces: A density functional theory study,
    Applied Surface Science 258 (2012) 3714–3722 ( abstract )
87. Kai Bi, Jun Liu, Qixun Dai,
    First-principles study of boron, carbon and nitrogen adsorption on WC(1 0 0) surface,
    Applied Surface Science 258 (2012) 4581–4587 ( abstract )
88. Wei Xie, Wenjing Sun, Wei Chu, Chengfa Jiang, Ying Xue,
    Investigation of the doped transition metal promotion effect on CO₂ chemisorption on Ni (1 1 1),
    Applied Surface Science 258 (2012) 6239–6245 ( abstract )
89. Huiyang Gou, Zhiping Li, Li-Min Wang, Jie Lian, and Yachun Wang,
    Peculiar structure and tensile strength of WB₄: nonstoichiometric origin,
    AIP Advances 2 (2012) 012171 ( abstract )
90. Li-Ming Yang, Ponniah Ravindran, Ponniah Vajeeston and Mats Tilset,
    Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal-organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba),
    RSC Advances 2 (2012) 1618–1631 ( abstract )
91. Chuan-Fu Sun, Chun-Li Hu and Jiang-Gao Mao,
    PbPt(IO₃)₆(H₂O): a new polar material with two types of stereoactive lone-pairs and a very large SHG response,
    Chemical Communications 48 (2012) 4220–4222 ( abstract )
92. Zhuan-Ping Zheng, Wen-Hui Fan, Hui Yan,
    Terahertz absorption spectra of benzene-1,2-diol, benzene-1,3-diol and benzene-1,4-diol,
    Chemical Physics Letters 525-526 (2012) 140–143 ( abstract )
93. Jiri Czernek, Tomasz Pawlak, Marek J. Potrzebowski,
    Benchmarks for the ¹³C NMR chemical shielding tensors in peptides in the solid state,
    Chemical Physics Letters 527 (2012) 31–35 ( abstract )
94. Min Li, Junying Zhang, Yue Zhang,
    First-principles calculation of compensated (2N, W) codoping impacts on band gap engineering in anatase TiO₂,
    Chemical Physics Letters 528 (2012) 63–66 ( abstract )
95. X. P. Yang et al.,
    Preparation and XRD analyses of Na-doped ZnO nanorod arrays based on experiment and theory,
    Chemical Physics Letters 528 (2012) 16–20 ( abstract )
96. Y.F. Chen, Q.G. Song, H.Y. Yan,
    The electronic structures and magnetic properties of N-doped ZnO with and without Zn vacancy,
    Computational and Theoretical Chemistry 983 (2012) 65–68 ( abstract )
97. Feng Yuan et al.,
    Structure and hydrogen storage properties of the first rare-earth metal borohydride ammoniate: Y(BH₄)₃.4NH₃,
    Journal of Materials Chemistry 22 (2012) 1061–1068 ( abstract )
98. Jiang Xu, Daohui Lai, ZongHan Xie, Paul Munroe and Zhong-Tao Jiang,
    A critical role for Al in regulating the corrosion resistance of nanocrystalline Mo(Si_1-xAl_x)₂ films,
    Journal of Materials Chemistry 22 (2012) 2596–2606 ( abstract )
99. Ziwei Tang, Yingbin Tan, Qinfen Gu and Xuebin Yu ,
    A novel aided-cation strategy to advance the dehydrogenation of calcium borohydride monoammoniate,
    Journal of Materials Chemistry 22 (2012) 5312–5318 ( abstract )
100. Guanglin Xia, Qinfen Gu, Yanhui Guo and Xuebin Yu,
     Ammine bimetallic (Na, Zn) borohydride for advanced chemical hydrogen storage,
     Journal of Materials Chemistry 22 (2012) 7300–7307 ( abstract )
101. Yulong Liao et al.,
     Controllable synthesis of brookite/anatase/rutile TiO₂ nanocomposites and single-crystalline rutile nanorods array,
     Journal of Materials Chemistry 22 (2012) 7937–7944 ( abstract )
102. Hongwei Yu et al.,
     A novel deep UV nonlinear optical crystal Ba₃B₆O₁₁F₂, with a new fundamental building block, B₆O₁₄ group,
     Journal of Materials Chemistry 22 (2012) 9665–9670 ( abstract )
103. Yuji Ikeda, Norifumi Ohmori, Noriaki Maida, Masato Senami, and Akitomo Tachibana ,
     Theoretical Study of Gallium Nitride Crystal Growth Reaction Mechanism,
     Japanese Journal of Applied Physics 50 (2012) 125601 ( abstract )
104. Xiaojun Xie, Yonghong Cheng, Bing Xiao, and Yoshimichi Ohki,
     First-Principles Study on Intrinsic Point Defects in Rhombohedral LaAlO₃ and Their Effects on Electrical Properties,
     Japanese Journal of Applied Physics 51 (2012) 041103 ( abstract )
105. Tae Hoon Noh et al.,
     Photophysical and Photocatalytic Properties of Zn₃M₂O₈ (M = Nb, Ta),
     Journal of the American Ceramic Society 95 (2012) 227–231 ( abstract )
106. Bin Liu, Jiemin Wang, Fangzhi Li, Jingyang Wang, Yanchun Zhou,
     Mechanisms of Mono-Vacancy and Oxygen Permeability in Y₂SiO₅ Orthosilicate Studied by First-Principles Calculations,
     Journal of the American Ceramic Society 95 (2012) 1093–1099 ( abstract )
107. Xun Zhan et al.,
     Theoretical Prediction of Elastic Stiffness and Minimum Lattice Thermal Conductivity of Y₃Al₅O₁₂, YAlO₃ and Y₄Al₂O₉,
     Journal of the American Ceramic Society 95 (2012) 1429–1434 ( abstract )
108. Y. H. Duan et al.,
     Elastic constants of AlB₂-type compounds from first-principles calculations,
     Computational Materials Science 51 (2012) 112–116 ( abstract )
109. Bengt E. Tegner, Graeme J. Ackland,
     Pseudopotential errors in titanium,
     Computational Materials Science 52 (2012) 2 6 ( abstract )
110. D. Sen, R. Thapa, K. Bhattacharjee, K.K. Chattopadhyay,
     Site dependent metal adsorption on (3x3) h-BN monolayer: Stability, magnetic and optical properties,
     Computational Materials Science 51 (2012) 165–171 ( abstract )
111. M. G. Brik, C.-G. Ma,
     First-principles studies of the electronic and elastic properties of metal nitrides XN (X = Sc, Ti, V, Cr, Zr, Nb),
     Computational Materials Science 51 (2012) 380–388 ( abstract )
112. Mingjun Pang et al.,
     First-principles calculations on the crystal, electronic structures and elastic properties of Ag-rich γ' phase approximates in Al-Ag alloys,
     Computational Materials Science 51 (2012) 415–421 ( abstract )
113. Souraya Goumri-Said, Nawel Kanoun-Bouayed, Ali H. Reshak, Mohammed Benali Kanoun,
     On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT,
     Computational Materials Science 53 (2012) 158–168 ( abstract )
114. K. Haddadi, A. Bouhemadou, S. Bin-Omran,
     Structural, elastic, electronic, chemical bonding and thermodynamic properties of CaMg₂N₂ and SrMg₂N₂: First-principles calculations,
     Computational Materials Science 53 (2012) 204–213 ( abstract )
115. Huiyang Gou et al.,
     Origin of the rigidity in tetragonal MB (M = Cr, Mo and W) and softening of defective WB: First-principles investigations,
     Computational Materials Science 53 (2012) 460–463 ( abstract )
116. Haizhou Wang, Yongzhong Zhan, Mingjun Pang,
     The structure, elastic, electronic properties and Debye temperature of M₂AlC (M=V, Nb and Ta) under pressure from first-principles,
     Computational Materials Science 54 (2012) 16–22 ( abstract )
117. Hai-You Huang, Ming Wu,
     First principles calculations of hydrogen-induced decrease in the cohesive strength of α-Al₂O₃ single crystals,
     Computational Materials Science 54 (2012) 81–83 ( abstract )
118. Xinrui Cao, Yunsong Li, Xuan Cheng, Ying Zhang,
     First-principles studies of structural, electronic and optical properties of AB₂ (A = Si, Ge and B = O, S) nanotubes,
     Computational Materials Science 54 (2012) 84–90 ( abstract )
119. Wei Zhou, Lijuan Liu, Mengying Yuan, Qinggong Song, Ping Wu,
     Electronic and optical properties of W-doped SnO₂ from first-principles calculations,
     Computational Materials Science 54 (2012) 109–114 ( abstract )
120. A. Bouhemadou et al.,
     Theory study of structural parameters, elastic stiffness, electronic structures and lattice dynamics of RBRh₃ (R = Sc, Y, La and Lu),
     Computational Materials Science 54 (2012) 336–344 ( abstract )
121. M. Romero, R. Escamilla,
     First-principles calculations of structural, elastic and electronic properties of Nb₂SnC under pressure,
     Computational Materials Science 55 (2012) 142–146 ( abstract )
122. Benhua Luo, Xueye Wang, Yu Zhang, Yong Xia,
     First principle calculations for pressure induced structural phase transitions of Fe doped in SrMnO₃,
     Computational Materials Science 55 (2012) 199–204 ( abstract )
123. Fanjie Kong, Yanhua Liu, Baolin Wang, Yanzong Wang, Lili Wang,
     Lattice dynamics of PbTe polymorphs from first principles,
     Computational Materials Science 56 (2012) 18–24 ( abstract )
124. Yong-Hui Zhang et al.,
     Tuning the magnetic and transport property of graphene with Ti atom and cluster,
     Computational Materials Science 56 (2012) 95–99 ( abstract )
125. A. Bouhemadou et al.,
     Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn₃ZnC and Mn₃GeC,
     Computational Materials Science 58 (2012) 162–166 ( abstract )
126. C.K. Ghosh,
     Electronic structure and optical properties of CuInO₂ under equibiaxial strain,
     Computational Materials Science 58 (2012) 236–242 ( abstract )
127. Jiajin Tan, Ying Li, Guangfu Ji,
     Elastic constants and bulk modulus of semiconductors: Performance of plane-wave pseudopotential and local-density-approximation density functional theory,
     Computational Materials Science 58 (2012) 243–247 ( abstract )
128. X.M. Zhang et al.,
     First-principle study for full-Heusler compounds V₂YAl (Y = V, Cr, Mn, Fe, Co, Ni) and a discussion to Slater-Pauling rule,
     Computational Materials Science 59 (2012) 1–5 ( abstract )
129. Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran,
     Density functional study of electronic,bonding, and vibrational properties of Ca(NH₂BH₃)₂,
     Journal of Computational Chemistry 33 (2012) 987–997 ( abstract )
130. Martin Dracinsky and Petr Bour,
     Vibrational averaging of the chemical shift in crystalline α-glycine,
     Journal of Computational Chemistry 33 (2012) 1080–1089 ( abstract )
131. Zhiwei Cui, Feng Gao, Zhihua Cui and Jianmin Qu,
     Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium,
     Modelling and Simulation in Materials Science and Engineering 20 (2012) 015014 ( abstract )
132. Brian S. Luisi, Ales Medek, Zhouyuan Liu, Praveen Mudunuri, Brian Moulton,
     Milling-induced disorder of pharmaceuticals: One-phase or two-phase system?
     Journal of Pharmaceutical Sciences 101 (2012) 1475–1485 ( abstract )
133. Jonathan P. Bradley et al.,
     Probing intermolecular hydrogen bonding in sibenadet hydrochloride polymorphs by high-resolution 1H double-quantum solid-state NMR spectroscopy,
     Journal of Pharmaceutical Sciences 101 (2012) 1821–1830 ( abstract )
134. Frederic A. Perras, David L. Bryce,
     Direct Investigation of Covalently Bound Chlorine in Organic Compounds by Solid-State ³⁵Cl NMR Spectroscopy and Exact Spectral Line-Shape Simulations,
     Angewandte Chemie International Edition 51 (2012) 4227–4230 ( abstract )
135. Kevin M. N. Burgess, Ilia Korobkov, David L. Bryce,
     A Combined Solid-State NMR and X-ray Crystallography Study of the Bromide Ion Environments in Triphenylphosphonium Bromides,
     Chemistry - A European Journal 18 (2012) 5748–5758 ( abstract )
136. Francesco Caruso et al.,
     The Question of cis versus trans Configuration in Octahedral Metal Diketonates: An In-Depth Investigation on Diorganobis(4-acyl-5-pyrazolonato)tin(IV) Complexes,
     European Journal of Inorganic Chemistry 9 (2012) 1369–1379 ( abstract )
137. Alexei Bosak et al.,
     New insights into the lattice dynamics of α-quartz,
     Zeitschrift fur Kristallographie 227 (2012) 84–91 ( abstract )
138. Zuocai Huang, Jing Feng, Wei Pan,
     Theoretical investigations of the physical properties of zircon-type YVO₄,
     Journal of Solid State Chemistry 185 (2012) 42–48 ( abstract )
139. Dajiang Mei et al.,
     Synthesis, structure, and electronic structure of CsAgGa₂Se₄,
     Journal of Solid State Chemistry 186 (2012) 54–57 ( abstract )
140. V.V. Atuchin et al.,
     Exploration on anion ordering, optical properties and electronic structure in K₃WO₃F₃ elpasolite,
     Journal of Solid State Chemistry 187 (2012) 159–164 ( abstract )
141. E Moreira et al.,
     Structural and electronic properties of Sr_xBa_1-xSnO₃ from first principles calculations,
     Journal of Solid State Chemistry 187 (2012) 186–194 ( abstract )
142. Yi Zhou, Bin Wen, Yunqing Ma, Roderick Melnik, Xingjun Liu,
     First-principles studies of Ni-Ta intermetallic compounds,
     Journal of Solid State Chemistry 187 (2012) 211–218 ( abstract )
143. Haimin Ding, Jinfeng Wang, Chunyan Li, Jinfeng Nie, Xiangfa Liu,
     Study of the surface segregation of carbon vacancies in TiC_x,
     Solid State Communications 152 (2012) 185–188 ( abstract )
144. Mei Xia Xiao, Yong Fu Zhu, Qing Jiang,
     Improved electromigration reliability of Cu films by doping and interface engineering,
     Solid State Communications 152 (2012) 210–214 ( abstract )
145. R. Escamilla, M. Romero, F. Morales,
     Elastic properties, Debye temperature, density of states and electron-phonon coupling of ZrB₁₂ under pressure,
     Solid State Communications 152 (2012) 249–252 ( abstract )
146. Haizhou Wang, Yongzhong Zhan, Mingjun Pang,
     First-principles study on the structure, elastic and electronic properties of hexagonal HfPtAl under pressure,
     Solid State Communications 152 (2012) 462–465 ( abstract )
147. Cuilian Zhao et al.,
     Ferromagnetism in Cu-doped silicon carbide,
     Solid State Communications 152 (2012) 752–756 ( abstract )
148. Prayoonsak Pluengphon et al.,
     Ab initio calculation of high pressure phases and electronic properties of CuInSe₂,
     Solid State Communications 152 (2012) 775–778 ( abstract )
149. H. Peng et al.,
     Elastic and vibrational properties of Mg₂Si_1-xSn_x alloy from first principles calculations,
     Solid State Communications 152 (2012) 821–824 ( abstract )
150. Yan Wang, Xi Zhang, Yanguang Nie, Chang Q. Sun,
     Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces,
     Physica B: Condensed Matter 407 (2012) 49–53 ( abstract )
151. Yingce Yan et al.,
     First-principle calculations of dilute nitride GaP_1-xN_x alloy in zinc-blende structures,
     Physica B: Condensed Matter 407 (2012) 112–115 ( abstract )
152. Zhi-Guo Li et al.,
     First-principles investigations on elastic, phonon and thermodynamic properties of SrB₆ under pressure,
     Physica B: Condensed Matter 407 (2012) 361–367 ( abstract )
153. Hai-Jun Hou et al.,
     The structural, elastic and thermodynamical properties of zinc-blend structure InN from first principles,
     Physica B: Condensed Matter 407 (2012) 408–411 ( abstract )
154. Y.F. Chen et al.,
     Electronic structure and magnetic properties of Cr monodoped and (Cr, Al) codoped ZnO,
     Physica B: Condensed Matter 407 (2012) 464–467 ( abstract )
155. Yifei Chen, Qinggong Song, Huiyu Yan, Tong Wei, Xiong Yang,
     Volume dependence of electronic structure and magnetic properties of Fe₁₆N₂,
     Physica B: Condensed Matter 407 (2012) 519–522 ( abstract )
156. L. He et al.,
     Effects of the vacancy point-defect on the refractive index and equation of state (EOS) of LiF at high pressure: A first principles investigation,
     Physica B: Condensed Matter 407 (2012) 694–697 ( abstract )
157. Qing-Bo Wang, Guang Zheng, Qi-Li Chen, Miao Wan, Xi-Cheng Wang,
     First-principles study of single intrinsic vacancy formation and its effect on the electronic density states and magnetic moment of V-doped ZnO,
     Physica B: Condensed Matter 407 (2012) 719–723 ( abstract )
158. Xiao-Xiao Sun, Yan-Ling Li, Guo-Hua Zhong, Hua-Ping Lu, Zhi Zeng,
     The structural, elastic and electronic properties of BiI₃: First-principles calculations,
     Physica B: Condensed Matter 407 (2012) 735–739 ( abstract )
159. Ming-Bang Lv, Yan Cheng, Yuan-Yuan Qi, Guang-Fu Ji, Chang-Ge Piao,
     Elastic properties and phonon dispersions of rhenium in hexagonal-close-packed structure under pressure from first principles,
     Physica B: Condensed Matter 407 (2012) 778&hdash;783 ( abstract )
160. Z.H. Yu, C.Y. Li, H.Z. Liu,
     Pressure-induced structural phase transition in RbAu,
     Physica B: Condensed Matter 407 (2012) 805–807 ( abstract )
161. Jie Liu et al.,
     Influence of Ni and N on generalized stacking-fault energies in Fe-Cr-Ni alloy: A first principle study,
     Physica B: Condensed Matter 407 (2012) 891–895 ( abstract )
162. Wei Su, Shuqin Lou, Wenliang Lu,
     Theoretical analysis of structure, thermodynamic properties, and optical properties of Ge-doped amorphous SiO₂,
     Physica B: Condensed Matter 407 (2012) 953–957 ( abstract )
163. Fatma Saad Saoud, Jean Claude Plenet, Mohamed Henini,
     Structural, electronic and vibrational properties of InN under high pressure,
     Physica B: Condensed Matter 407 (2012) 1008–1013 ( abstract )
164. M.A. Ali, A.K.M.A. Islam,
     Sn_1-xBi_xO₂ and Sn_1-xTa_xO₂ (0≤x≤0.75): A first-principles study,
     Physica B: Condensed Matter 407 (2012) 1020–1026 ( abstract )
165. Fangfei Li et al.,
     Elastic properties study of single crystal NH₃ up to 26 GPa,
     Journal of Raman Spectroscopy 43 (2011) 526–531 ( abstract )
166. T. Chihi, M. Fatmi, B. Ghebouli,
     First-principles prediction of metastable niobium and tantalium nitrides M₄N₅ and M₅N₆ stoichiometry,
     Solid State Sciences 14 (2012) 80–83 ( abstract )
167. X.C. Wang, X.M. Chen, B.H. Yang,
     Influence of nitrogen partial pressure on morphology, structure and transport properties of reactive sputtered polycrystalline TiN films,
     Solid State Sciences 14 (2012) 435–439 ( abstract )
168. Matteo Maestri, Karsten Reuter,
     Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach,
     Chemical Engineering Science 74 (2012) 296–299 ( abstract )
169. Lizhao Liu et al.,
     Amorphous structural models for graphene oxides,
     Carbon 50 (2012) 1690–1698 ( abstract )
170. Francesco Buonocore and Andrea di Matteo,
     New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations,
     Theoretical Chemistry Accounts 131 (2012) 1130 ( abstract )
171. Alfonso Pedone, Elisa Gambuzzi, Gianluca Malavasi and Maria Cristina Menziani,
     First-principles simulations of the ²⁷Al and ¹⁷O solid-state NMR spectra of the CaAl₂Si₃O₁₀ glass,
     Theoretical Chemistry Accounts 131 (2012) 1147 ( abstract )
172. Michael Deschamps et al.,
     A solid-state NMR study of C₇₀: A model molecule for amorphous carbons,
     Solid State Nuclear Magnetic Resonance 42 (2012) 81–86 ( abstract )
173. Frederic Blanc et al.,
     Thermal phase transformations in LaGaO₃ and LaAlO₃ perovskites: An experimental and computational solid-state NMR study,
     Solid State Nuclear Magnetic Resonance 42 (2012) 87–97 ( abstract )
174. Se-Woung Oh et al.,
     Solid-state ¹¹B and ¹³C NMR, IR, and X-ray crystallographic characterization of selected arylboronic acids and their catechol cyclic esters,
     Magnetic Resonance in Chemistry 50 (2012) 388–401 ( abstract )
175. Jingying Lu, Shang-Peng Gao, Jun Yuan,
     ELNES for boron, carbon, and nitrogen K-edges with different chemical environments in layered materials studied by density functional theory,
     ultramicroscopy 112 (2012) 61–68 ( abstract )
176. Tian Meng-kui, Shangguan Wen-feng,
     Photocatalytical water decomposition on visible light-driven solid-solution compounds K₄Ce₂Ta_10-xNb_xO₃₀ (x = 0-10),
     Materials Chemistry and Physics 131 (2012) 569–574 ( abstract )
177. M.G. Brik, A.M. Srivastava,
     First-principles calculations of structural, electronic, and elastic properties of MgZrSi₂O₇,
     Materials Chemistry and Physics 132 (2012) 6–9 ( abstract )
178. Xiao-Wei Sun, Ling-Cang Cai, Qi-Feng Chen, Xiang-Rong Chen, Fu-Qian Jing,
     Structural, thermodynamic, electronic, and optical properties of NaH from first-principles calculations,
     Materials Chemistry and Physics 133 (2012) 346–355 ( abstract )
179. Benhua Luo, Xueye Wang, Yu Zhang, Yong Xia,
     First principles study of structural, electronic and optical properties of Pb doped SrHfO₃,
     Materials Chemistry and Physics 133 (2012) 857–862 ( abstract )
180. Maochang Liu, Yuanchang Du, Lijng Ma, Dengwei Jing, Liejin Guo,
     Manganese doped cadmium sulfide nanocrystal for hydrogen production from water under visible light,
     International Journal of Hydrogen Energy 37 (2012) 730–736 ( abstract )
181. B. Y. Ao et al.,
     Lattice contraction of cerium hydrides from first-principles LDA + U calculations,
     International Journal of Hydrogen Energy 37 (2012) 5108–5113 ( abstract )
182. Ying Lv, Zhian Zhang, Yanqing Lai, and Yexiang Liu,
     Electrodeposition of Porous Mg(OH)₂ Thin Films Composed of Single-Crystal Nanosheets,
     Journal of The Electrochemical Society 159 (2012) D187–D189 ( abstract )
183. Lu Peng-Fei et al.,
     Electronic Structure and Optical Properties of Antimony-Doped SnO₂ from First-Principle Study,
     Communications in Theoretical Physics 57 (2012) 145–150 ( abstract )
184. Chuan-Hui Zhang, Qiong Ran, Jiang Shen,
     Structural stability of silicene-like nanotubes,
     Computer Physics Communications 183 (2012) 30–33 ( abstract )
185. A. Gray et al.,
     Mapping application performance to HPC architecture,
     Computer Physics Communications 183 (2012) 520–529 ( abstract )
186. Wei Li Cheah and Michael W. Finnis,
     Structure of multilayer ZrO₂/SrTiO₃,
     Journal of Materials Science 47 (2012) 1631–1640 ( abstract )
187. Qi-Jun Liu, Zheng-Tang Liu, Qian-Qian Gao, Li-Ping Feng and Hao Tian,
     The doping effect of N substituting for different atoms in orthorhombic SrHfO₃,
     Journal of Materials Science 47 (2012) 3046–3051 ( abstract )
188. X. H. Xia et al.,
     Origin of significant visible-light absorption properties of Mn-doped TiO₂ thin films,
     Acta Materialia 60 (2012) 1974–1985 ( abstract )
189. A. Yangthaisong,
     Electronic and Lattice Vibrational Properties of Cubic SrHfO₃ from First-Principles Calculations,
     Journal of Electronic Materials 41 (2012) 535–539 ( abstract )
190. M. J. Phasha, P. E. Ngoepe,
     An alternative DFT-based model for calculating structural and elastic properties of random binary HCP, FCC and BCC alloys: Mg-Li system as test case,
     Intermetallics 21 (2012) 88–96 ( abstract )
191. Huiyang Gou et al.,
     Effect of interstitial atoms on the stability and electronic structure of Re₃Zn alloy: First-principles calculations,
     Intermetallics 24 (2012) 95–98 ( abstract )
192. Teruyasu Mizoguchi, Katsuyuki Matsunaga, Eita Tochigi, Yuichi Ikuhara,
     First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections,
     Micron 43 (2012) 37–42 ( abstract )
193. D.G. McCulloch, D.W.M. Lau, R.J. Nicholls, J.M. Perkins,
     The near edge structure of cubic boron nitride,
     Micron 43 (2012) 43–48 ( abstract )
194. Masataka Hakamada, Fumi Hirashima, Kota Kajikawa and Mamoru Mabuchi,
     Magnetism of fcc/fcc, hcp/hcp twin and fcc/hcp twin-like boundaries in cobalt,
     Applied Physics A 106 (2012) 237–244 ( abstract )
195. Bo-Ting Liou and Yen-Kuang Kuo,
     Effect of biaxial strain on the band gap of wurtzite Al_xGa_1-xN,
     Applied Physics A 106 (2012) 1013–1016 ( abstract )
196. Andrew M. Walker,
     The effect of pressure on the elastic properties and seismic anisotropy of diopside and jadeite from atomic scale simulation,
     Physics of the Earth and Planetary Interiors 192–193 (2012) 81–89 ( abstract )
197. Hongzhi Luo et al.,
     Origin of the Z-28 rule in Mn₂Cu-based Heusler alloys: A comparing study,
     Journal of Magnetism and Magnetic Materials 324 (2012) 2127–2130 ( abstract )
198. Yifang Wu, Houyang Chen,
     Prediction of band gap reduction and magnetism in (Cu, S)-codoped ZnO,
     Journal of Magnetism and Magnetic Materials 324 (2012) 2153–2157 ( abstract )
199. W.H. Zhang et al.,
     Electronic, magnetic and elastic properties of ε-phases Fe₃X(X=B, C, N) from density-functional theory calculations,
     Journal of Magnetism and Magnetic Materials 324 (2012) 2271–2276 ( abstract )
200. Shengjie Dong, Hui Zhao,
     Effect of electron and hole doping on magnetic properties of zinc-blende SrC and BaC from first principles,
     Journal of Magnetism and Magnetic Materials 324 (2012) 2588–2592 ( abstract )
201. Xing Ming et al.,
     First-principles study of pressure-induced magnetic transition in siderite FeCO₃,
     Journal of Alloys and Compounds 510 (2012) L1–L4 ( abstract )
202. Tingting Tan, Zhengtang Liu, Yanyan Li,
     First-principles calculations of electronic and optical properties of Ti-doped monoclinic HfO₂,
     Journal of Alloys and Compounds 510 (2012) 78–82 ( abstract )
203. Hsuan-Chung Wu, Syuan-Wei Lin, Jhao-Sian Wu,
     Effects of nitrogen concentration on N-doped anatase TiO₂: Density functional theory and Hubbard U analysis,
     Journal of Alloys and Compounds 522 (2012) 46–50 ( abstract )
204. A. Albinati, D. Colognesi, P.A. Georgiev, C.M. Jensen, A.J. Ramirez-Cuesta,
     On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: An inelastic neutron scattering study,
     Journal of Alloys and Compounds 523 (2012) 108–113 ( abstract )
205. Zhiwen Yang, Dongmin Shi, Bin Wen, Roderick Melnik,
     Structural, elastic, electronic properties and heats of formation of Ca-Zn intermetallics from first principles calculations,
     Journal of Alloys and Compounds 524 (2012) 53–58 ( abstract )
206. Artur Benisek, Edgar Dachs,
     A relationship to estimate the excess entropy of mixing: Application in silicate solid solutions and binary alloys,
     Journal of Alloys and Compounds 527 (2012) 127–131 ( abstract )
207. Yongzhong Zhan, Mingjun Pang, Haizhou Wang, Yong Du,
     The structural, electronic, elastic and optical properties of AlCu(Se_1-xTe_x)₂ compounds from first-principle calculations,
     Current Applied Physics 12 (2012) 373–379 ( abstract )
208. Mingjun Pang, Yongzhong Zhan, Haizhou Wang,
     Ab initio investigation into the structural, electronic and elastic properties of AlCu₂TM (TM = Ti, Zr and Hf) ternary compounds,
     Current Applied Physics 12 (2012) 957–962 ( abstract )
209. N. Mazumder, A. Bharati, S. Saha, D. Sen, K.K. Chattopadhyay,
     Effect of Mg doping on the electrical properties of SnO₂ nanoparticles,
     Current Applied Physics 12 (2012) 975–982 ( abstract )
210. Yanlu Li, Xian Zhao, Weiliu Fan, Honggang Sun and Xiufeng Cheng,
     Role of cross section on the stability and electronic structure of Ag-doped ZnO nanowires,
     Journal of Nanoparticle Research 14 (2012) 739 ( abstract )
211. J. Robertson, R. Gillen, S.J. Clark,
     Advances in understanding of transparent conducting oxides,
     Thin Solid Films 520 (2012) 3714–3720 ( abstract )
212. Z.J. Yang et al.,
     Elastic and electronic properties of fluorite RuO2 from first principle,
     Condensed Matter Physics 15 (2012) 13603 ( abstract )
213. Hongchen Du, Guixiang Wang, Xuedong Gong, Heming Xiao,
     Theoretical study on the adduct of chlorine trifluoride oxide and boron trifluoride-molecular and crystal structures, vibrational spectrum, and thermodynamic properties,
     International Journal of Quantum Chemistry 112 (2012) 1291–1298 ( abstract )
214. Wenlin Zhang, Xiaoqing Wang, Guangqiu Shen, Dezhong Shen,
     Top-seeded growth, optical properties and theoretical studies of noncentrosymmetric Te₂V₂O₉,
     Crystal Research and Technology 47 (2012) 163–168 ( abstract )
215. Baodan Liu et al.,
     Microstructure and cathodoluminescence study of GaN nanowires without/with P-doping,
     Crystal Research and Technology 47 (2012) 207–212 ( abstract )
216. Zhongrui Wang et al.,
     Highly Uniform, Self-Compliance, and Forming-Free ALD HfO₂-Based RRAM With Ge Doping,
     IEEE Transactions on Electron Devices 59 (2012) 1203–1208 ( abstract )
217. Bo-Ting Liou, Bang-Yenn Wu and Yen-Kuang Kuo,
     Biaxial strain effects on the electronic band structure of wurtzite In_xGa_1-xN alloys using first-principles calculations,
     Proc. SPIE 8255 (2012) 825520 ( abstract )
218. Peter A. Tanner, Guohua Jia, Bing-Ming Cheng, Mikhail G. Brik,
     Analysis of spectra of neat and lanthanide ion-doped KPb₂Cl₅ excited by synchrotron radiation,
     physica status solidi (b) 249 (2012) 581–587 ( abstract )
219. Qianku Hu, Qinghua Wu, Haiyan Wang, Julong He, Guanglei Zhang,
     First-principles studies of structural and electronic properties of layered C₃N phases,
     physica status solidi (b) 249 (2012) 784–788 ( abstract )
220. A. Trejo, A. Miranda, L. Nino de Rivera, A. Daaz-Mendez, M. Cruz-Irisson,
     Phonon optical modes and electronic properties in diamond nanowires,
     Microelectronic Engineering 90 (2012) 92–95 ( abstract )
221. A. Trejo, J.L. Cuevas, R. Vazquez-Medina, M. Cruz-Irisson,
     Phonon band structure of porous Ge from ab initio supercell calculation,
     Microelectronic Engineering 90 (2012) 141–144 ( abstract )
222. A.M. Srivastava, M.G. Brik,
     Ab initio and crystal field studies of the Mn⁴⁺-doped Ba₂LaNbO₆ double-perovskite,
     Journal of Luminescence 132 (2012) 579–584 ( abstract )
223. Minoru Osada and Takayoshi Sasaki,
     A- and B-Site Modified Perovskite Nanosheets and Their Integrations into High-k Dielectric Thin Films,
     International Journal of Applied Ceramic Technology 9 (2012) 29–36 ( abstract )
224. Hui Yan, Wen-Hui Fan, Zhuan-Ping Zheng,
     Investigation on terahertz vibrational modes of crystalline benzoic acid,
     Optics Communications 285 (2012) 1593–1598 ( abstract )
225. Fang-wei Xie, Ping Yang, Pei Li, Li-qiang Zhang,
     First-principle study of optical properties of (N, Ga) codoped ZnO,
     Optics Communications 285 (2012) 2660–2664 ( abstract )
226. D.L. Geatches, S.J. Clark, H.C. Greenwell,
     Iron reduction in nontronite-type clay minerals: Modelling a complex system,
     Geochimica et Cosmochimica Acta 81 (2012) 13–27 ( abstract )
227. Xiaofeng Li, Liu Xiuying, Hongcun Zhai, Guangfu Ji,
     Theoretical investigations of physical properties of MNNi₃ (M=Zn, Mg, Al) under pressure,
     Journal of Optoelectronics and Advanced Materials 14 (2012) 144–149 ( abstract )
228. Ting-Feng Yi et al.,
     Stabilities and electronic properties of lithium titanium oxide anode material for lithium ion battery,
     Journal of Power Sources 198 (2012) 318–321 ( abstract )
229. Zhiwei Cui, Feng Gao, Zhihua Cui, Jianmin Qu,
     A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys,
     Journal of Power Sources 207 (2012) 150–159 ( abstract )
230. Wenjing Tang, Dechun Li, Shengzhi Zhao, Guiqiu Li and Kejian Yang,
     First principle study of the elastic properties of InGaAs with different doping concentrations of indium,
     Molecular Simulation 38 (2012) 84–89 ( abstract )
231. C. L. Zhang et al.,
     First principles study on mechanical properties of Mg-MgCd interface micro-zone,
     Molecular Simulation 38 (2012) 200–203 ( abstract )
232. Mengkui Tian, Wenfeng Shangguan, Wenliang Tao,
     The photocatalytical activities for water decomposition of K₄R₂M₁₀O₃₀ (R = Y, La, Ce, Nd, Sm; M = Ta, Nb) and their photophysical properties based on the first principle calculation,
     Journal of Molecular Catalysis A: Chemical 352 (2012) 95–101 ( abstract )
233. Manuel Ramos, Gilles Berhault, Domingo A. Ferrer, Brenda Torres and Russell R. Chianelli,
     HRTEM and molecular modeling of the MoS₂-Co₉S₈ interface: understanding the promotion effect in bulk HDS catalysts,
     Catalysis Science & Technology 2 (2012) 164–178 ( abstract )
234. Anurag Srivastava, Bhoopendra Dhar Diwan,
     Elastic and thermodynamic properties of divalent transition metal carbides MC (M = Ti, Zr, Hf, V, Nb, Ta),
     Canadian Journal of Physics 90 (2012) 331–338 ( abstract )
235. Wei Huang, Lulu Sun, Peide Han, Jinzhen Zhao,
     CH₄ dissociation on Co(0001): A density functional theory study,
     Journal of Natural Gas Chemistry 21 (2012) 98–103 ( abstract )
236. Lu Yong-Fang, Shi Li-Qun, Ding Wei and Long Xing-Gui,
     First-Principles Study of Hydrogen Impact on the Formation and Migration of Helium Interstitial Defects in hcp Titanium,
     Chinese Physics Letters 29 (2012) 013102 ( abstract )
237. Sun Hong-Guo, Zhou Zhong-Xiang, Yuan Cheng-Xun, Yang Wen-Long and Wang He,
     Structural, Electronic and Optical Properties of KTa_0.5Nb_0.5O₃ Surface: A First-Principles Study,
     Chinese Physics Letters 29 (2012) 017303 ( abstract )
238. Yang Ping et al.,
     Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO: first-principles calculations,
     Chinese Physics B 21 (2012) 016803 ( abstract )
239. Niu Wen-Xia and Zhang Hong,
     Ar adsorptions on Al (111) and Ir (111) surfaces: a first-principles study,
     Chinese Physics B 21 (2012) 026802 ( abstract )
240. Yang Ze-Jin, Guo Yun-Dong, Linghu Rong-Feng and Yang Xiang-Dong,
     First-principles calculation of the lattice compressibility, elastic anisotropy and thermodynamic stability of V₂GeC,
     Chinese Physics B 21 (2012) 036301 ( abstract )
241. Ye-Yu Li et al.,
     Synthesis, Crystal and Electronic Structures of Ba₃ZnSb₂O₉ with the 6H-perovskite-type Structure,
     Chinese Journal of Structural Chemistry 31 (2012) 73–78 ( abstract )
242. Wang Li, Fang Li-hong, Gong Jian-hong,
     First-principles study of TiC(110) surface,
     Transactions of Nonferrous Metals Society of China 22 (2012) 170–174 ( abstract )