BIOVIA Materials Studio

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CASTEP Scientific References - 2012

  1. Guillaume Ferlat, Ari Paavo Seitsonen, Michele Lazzeri and Francesco Mauri,
    Hidden polymorphs drive vitrification in B2O3,
    Nature Materials 11 (2012) 925–929 ( abstract )
  2. Jiang Wei, Heng Ji, Wenhua Guo, Andriy H. Nevidomskyy and Douglas Natelson,
    Hydrogen stabilization of metallic vanadium dioxide in single-crystal nanobeams,
    Nature Nanotechnology 7 (2012) 357–362 ( abstract )
  3. Guangcheng Yang et al.,
    Synthesis of one-molecule-thick single-crystalline nanosheets of energetic material for high-sensitive force sensor,
    Scientific Reports 2 (2012) 698 ( abstract )
  4. 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 )
  5. Miguel Martinez-Canales, Chris J. Pickard, Richard J. Needs,
    Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures,
    Physical Review Letters 108 (2012) 045704 ( abstract )
  6. 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 )
  7. Yu Liu, Gang Wang, Qingsong Huang, Liwei Guo, and Xiaolong Chen,
    Structural and Electronic Properties of T Graphene: A Two-Dimensional Carbon Allotrope with Tetrarings,
    Physical Review Letters 108 (2012) 225505 ( abstract )
  8. Xiaoli Wang et al.,
    Cagelike Diamondoid Nitrogen at High Pressures,
    Physical Review Letters 109 (2012) 175502 ( abstract )
  9. Michael R. C. Hunt and Stewart J. Clark,
    Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes,
    Physical Review Letters 109 (2012) 265502 ( abstract )
  10. Huiyang Gou et al.,
    Unusual rigidity and ideal strength of CrB4 and MnB4,
    Applied Physics Letters 100 (2012) 111907 ( abstract )
  11. Yu Liu et al.,
    Adjustable nitrogen-vacancy induced magnetism in AlN,
    Applied Physics Letters 100 (2012) 122401 ( abstract )
  12. 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 )
  13. Shengjie Dong and Hui Zhao,
    Pressure-induced ferromagnetism in open structure alkali metals from first principles,
    Applied Physics Letters 100 (2012) 142404 ( abstract )
  14. P. Q. Zhao, S. J. Xiong, X. L. Wu, and Paul K. Chu,
    Photoluminescence induced by twinning interface in CdS nanocrystals,
    Applied Physics Letters 100 (2012) 171911 ( abstract )
  15. Qinglin Wang et al.,
    High-pressure electrical transport properties of KNbO3: Experimental and theoretical approaches,
    Applied Physics Letters 100 (2012) 172905 ( abstract )
  16. Gang Zhang and Qing Shi,
    Impacts of image force on the Schottky barrier height at metal-carbon nanotube contacts,
    Applied Physics Letters 100 (2012) 173104 ( abstract )
  17. J. Y. Yang et al.,
    d carrier induced intrinsic room temperature ferromagnetism in Nb:TiO2 film,
    Applied Physics Letters 100 (2012) 202409 ( abstract )
  18. Duck Young Kim et al.,
    Phase stability and superconductivity of strontium under pressure,
    Applied Physics Letters 101 (2012) 052604 ( abstract )
  19. H. Li, L. Lin, and J. Robertson,
    Identifying a suitable passivation route for Ge interfaces,
    Applied Physics Letters 101 (2012) 052903 ( abstract )
  20. Hongxia Bu et al.,
    Is yne-diamond a super-hard material?
    Europhysics Letters 100 (2012) 56003 ( abstract )
  21. Y. You and M.F. Yan,
    Many-body potential for nitrogen in α-iron,
    Philosophical Magazine Letters 92 (2012) 656–667 ( abstract )
  22. A. Chroneos and A. Dimoulas,
    Defect configurations of high-k cations in germanium,
    Journal of Applied Physics 111 (2012) 023714 ( abstract )
  23. D. M. Song, J. C. Li and Q.Jiang,
    Visible light photocatalysis of single-walled (Zn4/6Cu2/6O)3/(Zn5/6Cu1/6O)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 )
  24. 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 )
  25. 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 )
  26. Xing Ming et al.,
    Unusual intermediate spin Fe3+ ion in antiferromagnetic Li3FeN2,
    Journal of Applied Physics 111 (2012) 063704 ( abstract )
  27. 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 )
  28. Patrick B. Shea and Jerzy Kanicki,
    Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins,
    Journal of Applied Physics 111 (2012) 073709 ( abstract )
  29. H.-C. Chang, S.-C. Lu, T.-P. Chou, C.-M. Lin, and C. W. Liu,
    First-principles study of Ge dangling bonds with different oxygen backbonds at Ge/GeO2 interface,
    Journal of Applied Physics 111 (2012) 076105 ( abstract )
  30. V. K. Lazarov, P. J. Hasnip, Z. Cai, K. Yoshida, and K. S. Ziemer,
    The effect of MgO(111) interlayer on the interface phase stability and structure of BaFe12O19/SiC(0001),
    Journal of Applied Physics 111 (2012) 07A515 ( abstract )
  31. Xiaohui Zhu, Ning Chen, Lihua Liu, and Yang Li,
    Study on rare-earth-doped type-I germanium clathrates,
    Journal of Applied Physics 111 (2012) 07E305 ( abstract )
  32. Yongliang Yong, Bin Song, Kai Liu, and Pimo He,
    Stability and magnetism of tetracyanoethylene adsorbed on substitutionally doped graphene,
    Journal of Applied Physics 111 (2012) 083713 ( abstract )
  33. W. Wang et al.,
    Molecular beam epitaxy growth of high quality p-doped SnS van der Waals epitaxy on a graphene buffer layer,
    Journal of Applied Physics 111 (2012) 093520 ( abstract )
  34. J. Feng, B. Xiao, R. Zhou, and W. Pan,
    Thermal expansions of Ln2Zr2O7 (Ln = La, Nd, Sm, and Gd) pyrochlore,
    Journal of Applied Physics 111 (2012) 103535 ( abstract )
  35. Xiaojun Xie, Yonghong Cheng, Kai Wu, and Bing Xiao,
    Study on α-β quartz phase transition and its effect on dielectric properties,
    Journal of Applied Physics 111 (2012) 104116 ( abstract )
  36. A. Yelisseyev, Z. S. Lin, M. Starikova, L. Isaenko, and S. Lobanov,
    Optical transitions due to native defects in nonlinear optical crystals LiGaS2,
    Journal of Applied Physics 111 (2012) 113507 ( abstract )
  37. Jing Wen, Lili Wu, and Xitian Zhang,
    A unique arrangement of atoms for the homologous compounds InMO3(ZnO)m (M = Al, Fe, Ga, and In),
    Journal of Applied Physics 111 (2012) 113716 ( abstract )
  38. Aimin Hao and Yan Zhu,
    First-principle investigations of structural stability of beryllium under high pressure,
    Journal of Applied Physics 112 (2012) 023519 ( abstract )
  39. G. Y. Gao and K. L. Yao,
    Bulk and surface half-metallicity: Metastable zinc-blende TiSb,
    Journal of Applied Physics 112 (2012) 023712 ( abstract )
  40. P. Sheng et al.,
    Structure and ferromagnetism in vanadium-doped LiNbO3,
    Journal of Applied Physics 112 (2012) 033913 ( abstract )
  41. H. Li and J. Robertson,
    Defect compensation in LaAlO3 perovskite-based high dielectric constant oxides,
    Journal of Applied Physics 112 (2012) 034108 ( abstract )
  42. Li Lei et al.,
    Disorder-activated Raman spectra of cubic rocksalt-type Li(1-x)/2Ga(1-x)/2MxO (M=Mg, Zn) alloys,
    Journal of Applied Physics 112 (2012) 043501 ( abstract )
  43. E. Moreira et al.,
    Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations,
    Journal of Applied Physics 112 (2012) 043703 ( abstract )
  44. T. N. Stanislavchuk, A. A. Sirenko, A. P. Litvinchuk, X. Luo, and S.-W. Cheong,
    Electronic band structure and optical phonons of BaSnO3 and Ba0.97La0.03SnO3 single crystals: Theory and experiment,
    Journal of Applied Physics 112 (2012) 044108 ( abstract )
  45. Quan Huang et al.,
    First-principles study of O-BN: A sp3-bonding boron nitride allotrope,
    Journal of Applied Physics 112 (2012) 053518 ( abstract )
  46. Aiming Yan et al.,
    Multi-scale order in amorphous transparent oxide thin films,
    Journal of Applied Physics 112 (2012) 054907 ( abstract )
  47. A. Chroneos, E. N. Sgourou, and C. A. Londos,
    Interaction of n-type dopants with oxygen in silicon and germanium,
    Journal of Applied Physics 112 (2012) 073706 ( abstract )
  48. Jing Chang, Guo-Ping Zhao, Xiao-Lin Zhou, Ke Liu, and Lai-Yu Lu,
    Structure and mechanical properties of tantalum mononitride under high pressure: A first-principles study,
    Journal of Applied Physics 112 (2012) 083519 ( abstract )
  49. S. Y. Luo, Y. Y. Cui, Y. Dai, J. H. Li, and B. X. Liu,
    Interatomic potential to predict the favored and optimized compositions for ternary Cu-Zr-Hf metallic glasses,
    Journal of Applied Physics 112 (2012) 103518 ( abstract )
  50. Wei Yao, K. L. Yao, G. Y. Gao, S. C. Zhu, and H. H. Fu,
    Anisotropic transport properties of zinc-blend ZnTe/CrTe heterogeneous junction nanodevices,
    Journal of Applied Physics 112 (2012) 103717 ( abstract )
  51. H. Li, L. Lin, and J. Robertson,
    Electronic structure of epitaxial germanium-Metal germanate interfaces,
    Journal of Applied Physics 112 (2012) 114114 ( abstract )
  52. H. B. Xiao, C. P. Yang, R. L. Wang, V. V. Marchenkov, and K. Barner,
    Effect of alloying element Al substitution on Ni-Mn-Sn shape memory alloy by first-principle calculations,
    Journal of Applied Physics 112 (2012) 123723 ( abstract )
  53. 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 )
  54. A. Bhattacharya, S. Bhattacharya, and G. P. Das,
    Band gap engineering by functionalization of BN sheet,
    Physical Review B 85 (2012) 035415 ( abstract )
  55. 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 )
  56. 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 )
  57. James D. Aldous et al.,
    Cubic MnSb: Epitaxial growth of a predicted room temperature half-metal,
    Physical Review B 85 (2012) 060403 ( abstract )
  58. N. D. Drummond, V. Zolyomi, and V. I. Fal'ko,
    Electrically tunable band gap in silicene,
    Physical Review B 85 (2012) 075423 ( abstract )
  59. 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 )
  60. Henrik Gronbeck et al.,
    Mechanism for reversed photoemission core-level shifts of oxidized Ag,
    Physical Review B 85 (2012) 115445 ( abstract )
  61. B. Huang and J. Robertson,
    Nature of defects and gap states in GeTe model phase change materialss,
    Physical Review B 85 (2012) 125305 ( abstract )
  62. Jin-Ke Bao et al.,
    Weakly ferromagnetic metallic state in heavily doped Ba1-xKxMn2As2,
    Physical Review B 85 (2012) 144523 ( abstract )
  63. 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 )
  64. Bengt E. Tegner, Linggang Zhu and Graeme J. Ackland,
    Relative strength of phase stabilizers in titanium alloys,
    Physical Review B 85 (2012) 214106 ( abstract )
  65. Chris J. Pickard, Miguel Martinez-Canales and Richard J. Needs,
    Density functional theory study of phase IV of solid hydrogen,
    Physical Review B 85 (2012) 214114 ( abstract )
  66. S. G. MacLeod et al.,
    Experimental and theoretical study of Ti-6Al-4V to 220 GPa,
    Physical Review B 85 (2012) 224202 ( abstract )
  67. T. W. Hollins, S. J. Clark, K. Refson and N. I. Gidopoulos,
    Optimized effective potential using the Hylleraas variational method,
    Physical Review B 85 (2012) 235126 ( abstract )
  68. Alexandra Friedrich, Bjorn Winkler, Keith Refson, Victor Milman,
    Experimental evidence for the structural models of Re2N and Re2C from micro-Raman spectroscopy,
    Physical Review B 86 (2012) 014114 ( abstract )
  69. S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue, N. E. Christensen and A. Svane,
    Effect of van der Waals interactions on the structural and elastic properties of black phosphorus,
    Physical Review B 86 (2012) 035105 ( abstract )
  70. Hiroaki Takahashi, Yoshihiro Miyauchi, and Goro Mizutani,
    Selective observation of local carrier dynamics at step bunches on vicinal TiO2 (110) by time-resolved pump-probe second harmonic generation method,
    Physical Review B 86 (2012) 045447 ( abstract )
  71. Hsin-Yi Lee, Stewart J. Clark, and John Robertson,
    Calculation of point defects in rutile TiO2 by the screened-exchange hybrid functional,
    Physical Review B 86 (2012) 075209 ( abstract )
  72. Payam Kaghazchi and Timo Jacob,
    Structure-activity relation of Re nanoparticles,
    Physical Review B 86 (2012) 085434 ( abstract )
  73. E. I. Volkova, I. A. Jones, R. Brooks, Y. Zhu, and E. Bichoutskaia,
    Sequential multiscale modelling of SiC/Al nanocomposites reinforced with WS2 nanoparticles under static loading,
    Physical Review B 86 (2012) 104111 ( abstract )
  74. G. Shwetha and V. Kanchana,
    Optical isotropy in structurally anisotropic halide scintillators: Ab initio study,
    Physical Review B 86 (2012) 115209 ( abstract )
  75. Gareth I. G. Griffiths, R. J. Needs, Chris J. Pickard,
    High-pressure ionic and molecular phases of ammonia within density functional theory,
    Physical Review B 86 (2012) 144102 ( abstract )
  76. A. M. Silva et al.,
    Optical absorption and DFT calculations in L-aspartic acid anhydrous crystals: Charge carrier effective masses point to semiconducting behavior,
    Physical Review B 86 (2012) 195201 ( abstract )
  77. D. A. Tompsett, D. S. Middlemiss, and M. S. Islam,
    Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO2 from DFT+U,
    Physical Review B 86 (2012) 205126 ( abstract )
  78. Yoshiki Iwazaki, Toshimasa Suzuki, Youichi Mizuno, and Shinji Tsuneyuki,
    Doping-induced phase transitions in ferroelectric BaTiO3 from first-principles calculations,
    Physical Review B 86 (2012) 214103 ( abstract )
  79. Yoshikazu Mizuguchi et al.,
    BiS2-based layered superconductor Bi4O4S3,
    Physical Review B 86 (2012) 220510 ( abstract )
  80. P. L. de Andres, F. Guinea, and M. I. Katsnelson,
    Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene,
    Physical Review B 86 (2012) 245409 ( abstract )
  81. Christian Bonhomme et al.,
    First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View,
    Chemical Reviews 112 (2012) 5733–5779 ( abstract )
  82. Naoki Imamura, Hiroshi Mizoguchi, and Hideo Hosono,
    Superconductivity in LaTMBN and La3TM2B2N3 (TM = Transition Metal) Synthesized under High Pressure,
    J. Am. Chem. Soc. 134 (2012) 2516–2519 ( abstract )
  83. 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 )
  84. 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 )
  85. Ali A. Hassanali, Jerome Cuny, Michele Ceriotti, Chris J. Pickard, and Michele Parrinello,
    The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates,
    J. Am. Chem. Soc. 134 (2012) 8557–8569 ( abstract )
  86. Tugce Eralp, Alex Ievins, Andrey Shavorskiy, Stephen J. Jenkins, and Georg Held,
    The Importance of Attractive Three-Point Interaction in Enantioselective Surface Chemistry: Stereospecific Adsorption of Serine on the Intrinsically Chiral Cu{531} Surface,
    J. Am. Chem. Soc. 134 (2012) 9615–9621 ( abstract )
  87. Erika Davies, Melinda J. Duer, Sharon E. Ashbrook, and John M. Griffin,
    Applications of NMR Crystallography to Problems in Biomineralization: Refinement of the Crystal Structure and 31P Solid-State NMR Spectral Assignment of Octacalcium Phosphate,
    J. Am. Chem. Soc. 134 (2012) 12508–12515 ( abstract )
  88. Christian Bonhomme et al.,
    87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses,
    J. Am. Chem. Soc. 134 (2012) 12611–12628 ( abstract )
  89. Lucienne Buannic, Frederic Blanc, Derek S. Middlemiss, and Clare P. Grey,
    Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility,
    J. Am. Chem. Soc. 134 (2012) 14483–14498 ( abstract )
  90. Xianqi Kong et al.,
    Variable-Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids,
    J. Am. Chem. Soc. 134 (2012) 14609–14617 ( abstract )
  91. 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 )
  92. Upendra A. Joshi and Paul A. Maggard,
    CuNb3O8: A p-Type Semiconducting Metal Oxide Photoelectrode,
    J. Phys. Chem. Lett. 3 (2012) 1577–1581 ( abstract )
  93. Ranjit Thapa and Noejung Park,
    First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid,
    J. Phys. Chem. Lett. 3 (2012) 3065–3069 ( abstract )
  94. 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 )
  95. 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 )
  96. 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 )
  97. 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 )
  98. Mariana Sardo et al.,
    Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide,
    J. Phys. Chem. A 116 (2012) 6711–6719 ( abstract )
  99. Kacper Druzbicki et al.,
    Complex Vibrational Analysis of an Antiferroelectric Liquid Crystal Based on Solid-State Oriented Quantum Chemical Calculations and Experimental Molecular Spectroscopy,
    J. Phys. Chem. A 116 (2012) 7809–7821 ( abstract )
  100. C. Ziparo, D. Colognesi, A. Giannasi, and M. Zoppi,
    Raman Spectra of Ammonia Borane: Low Frequency Lattice Modes,
    J. Phys. Chem. A 116 (2012) 8827–8832 ( abstract )
  101. 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 )
  102. Kacper Druzbicki, Antoni Kocot, Edward Mikuli, Miroslawa Danuta Ossowska-Chrusciel, and Janusz Chrusciel,
    Temperature-Dependent Infrared Spectroscopy Studies of a Novel Antiferroelectric Liquid-Crystalline Thiobenzoate,
    J. Phys. Chem. B 116 (2012) 11332–11343 ( abstract )
  103. 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 )
  104. 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 )
  105. Daejin Kim et al.,
    Pillared Covalent Organic Frameworks with Balanced Volumetric and Gravimetric Hydrogen Uptake,
    J. Phys. Chem. C 116 (2012) 1479–1484 ( abstract )
  106. Eduardo Cuervo Reyes and Reinhard Nesper,
    Electronic Structure and Properties of the Alkaline Earth Monosilicides,
    J. Phys. Chem. C 116 (2012) 2536–2542 ( abstract )
  107. Estrella Ramos et al.,
    Theoretical Study of the Electronic Properties of Silicon Nanocrystals Partially Passivated with Cl and F,
    J. Phys. Chem. C 116 (2012) 3988-3994 ( abstract )
  108. 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 )
  109. 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 )
  110. 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 )
  111. 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 )
  112. 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 )
  113. Chengxiao Peng et al.,
    Possible Origin of Ferromagnetism in an Undoped ZnO d0 Semiconductor,
    J. Phys. Chem. C 116 (2012) 9709–9715 ( abstract )
  114. Zhixiang Xie et al.,
    Effects of Co Doping on the Electrochemical Performance of Double Perovskite Oxide Sr2MgMoO6-δ as an Anode Material for Solid Oxide Fuel Cells,
    J. Phys. Chem. C 116 (2012) 9734–9743 ( abstract )
  115. Xiaoli Huang et al.,
    Large Volume Collapse during Pressure-Induced Phase Transition in Lithium Amide,
    J. Phys. Chem. C 116 (2012) 9744–9749 ( abstract )
  116. D. A. Duncan et al.,
    Deprotonated Glycine on Cu(111): Quantitative Structure Determination by Energy-Scanned Photoelectron Diffraction,
    J. Phys. Chem. C 116 (2012) 9985–9995 ( abstract )
  117. Ali Nazir Jahel et al.,
    Effect of Indium Doping of γ-Alumina on the Stabilization of PtSn Alloyed Clusters Prepared by Surface Organostannic Chemistry,
    J. Phys. Chem. C 116 (2012) 10073–10083 ( abstract )
  118. Lindsay Fuoco, Upendra A. Joshi, and Paul A. Maggard,
    Preparation and Photoelectrochemical Properties of p-type Cu5Ta11O30 and Cu3Ta7O19 Semiconducting Polycrystalline Films,
    J. Phys. Chem. C 116 (2012) 10490–10497 ( abstract )
  119. Zongyan Zhao, Zhaosheng Li, and Zhigang Zou,
    Structure and Properties of Water on the Anatase TiO2(101) Surface: From Single-Molecule Adsorption to Interface Formation,
    J. Phys. Chem. C 116 (2012) 11054–11061 ( abstract )
  120. Dina F. Mukhamedzyanova, Nina K. Ratmanova, Daria A. Pichugina, and Nikolay E. Kuz'menko,
    A Structural and Stability Evaluation of Au12 from an Isolated Cluster to the Deposited Material,
    J. Phys. Chem. C 116 (2012) 11507–11518 ( abstract )
  121. Mamata Biswal et al.,
    Structural Investigation of α- and β-Sodium Hexafluoroarsenate, NaAsF6, by Variable Temperature X-ray Powder Diffraction and Multinuclear Solid-State NMR, and DFT Calculations,
    J. Phys. Chem. C 116 (2012) 11682–11693 ( abstract )
  122. Mohammed Benali Kanoun, Patrick Hermet, and Souraya Goumri-Said,
    Structure, Elastic Stiffness, and Hardness of Os1-xRuxB2 Solid Solution Transition-Metal Diborides,
    J. Phys. Chem. C 116 (2012) 11746–11751 ( abstract )
  123. Isa Fonseca, Maria Baias, Sophia E. Hayes, Chris J. Pickard, and Marko Bertmer,
    Effects of Aromatic Substitution on the Photodimerization Kinetics of β-trans Cinnamic Acid Derivatives Studied with 13C Solid-State NMR,
    J. Phys. Chem. C 116 (2012) 12212–12218 ( abstract )
  124. V. Sorkin and Y. W. Zhang,
    Epitaxy of Prestrained Graphene on a Si-Terminated SiC(0001) Surface,
    J. Phys. Chem. C 116 (2012) 13928–13934 ( abstract )
  125. Alfonso Pedone, Elisa Gambuzzi, and Maria Cristina Menziani,
    Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy,
    J. Phys. Chem. C 116 (2012) 14599–14609 ( abstract )
  126. Mahrez Amri et al.,
    A Multinuclear Solid-State NMR Study of Templated and Calcined Chabazite-Type GaPO-34,
    J. Phys. Chem. C 116 (2012) 15048–15057 ( abstract )
  127. Aleksandar Staykov, Tomonori Nishimi, Kazunari Yoshizawa, and Tatsumi Ishihara,
    Oxygen Activation on Nanometer-Size Gold Nanoparticles,
    J. Phys. Chem. C 116 (2012) 15992–16000 ( abstract )
  128. Yan Liu et al.,
    First-Principle Studies on the Pressure-Induced Structural Changes in Energetic Ionic Salt 3-Azido-1,2,4-triazolium Nitrate Crystal,
    J. Phys. Chem. C 116 (2012) 16144–16153 ( abstract )
  129. N. Yedukondalu, Vikas D. Ghule, and G. Vaitheeswaran,
    Computational Study of Structural, Electronic, and Optical Properties of Crystalline NH4N3,
    J. Phys. Chem. C 116 (2012) 16910–16917 ( abstract )
  130. Andre Sutrisno, Lei Liu, Jinxiang Dong and Yining Huang,
    Solid-State 91Zr NMR Characterization of Layered and Three-Dimensional Framework Zirconium Phosphates,
    J. Phys. Chem. C 116 (2012) 17070–17081 ( abstract )
  131. P. Vajeeston, P. Ravindran, M. Fichtner, and H. Fjellvag,
    Influence of Crystal Structure of Bulk Phase on the Stability of Nanoscale Phases: Investigation on MgH2 Derived Nanostructures,
    J. Phys. Chem. C 116 (2012) 18965–18972 ( abstract )
  132. Frederic A. Perras and David L. Bryce,
    Multinuclear Magnetic Resonance Crystallographic Structure Refinement and Cross-Validation Using Experimental and Computed Electric Field Gradients: Application to Na2Al2B2O7,
    J. Phys. Chem. C 116 (2012) 19472–19482 ( abstract )
  133. D. Laurencin et al.,
    25Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations,
    J. Phys. Chem. C 116 (2012) 19984–19995 ( abstract )
  134. Xiao Yu, Lanlan Li, Xue-Wen Xu, and Cheng-Chun Tang,
    Prediction of Two-Dimensional Boron Sheets by Particle Swarm Optimization Algorithm,
    J. Phys. Chem. C 116 (2012) 20075–20079 ( abstract )
  135. Keiji Shimoda, Aki Yamane, Takayuki Ichikawa, and Yoshitsugu Kojima,
    First-Principles Calculations of Potassium Amidoborane KNH2BH3: Structure and 39K NMR Spectroscopy,
    J. Phys. Chem. C 116 (2012) 20666–20672 ( abstract )
  136. P. Vajeeston et al.,
    MgH2 in Carbon Scaffolds: A Combined Experimental and Theoretical Investigation,
    J. Phys. Chem. C 116 (2012) 21139–21147 ( abstract )
  137. Dawn L. Geatches, Alain Jacquet, Stewart J. Clark, and H. Christopher Greenwell,
    Monomer Adsorption on Kaolinite: Modeling the Essential Ingredients,
    J. Phys. Chem. C 116 (2012) 22365–22374 ( abstract )
  138. Xinguo Ma et al.,
    A Strategy of Enhancing the Photoactivity of g-C3N4 via Doping of Nonmetal Elements: A First-Principles Study,
    J. Phys. Chem. C 116 (2012) 23485–23493 ( abstract )
  139. Meng Hu et al.,
    Exotic Cubic Carbon Allotropes,
    J. Phys. Chem. C 116 (2012) 24233–24238 ( abstract )
  140. Zuju Ma, Zhiguo Yi, Jing Sun, and Kechen Wu,
    Electronic and Photocatalytic Properties of Ag3PC4VI (C = O, S, Se): A Systemic Hybrid DFT Study,
    J. Phys. Chem. C 116 (2012) 25074–25080 ( abstract )
  141. Stewart F. Parker and Stefano Deledda,
    Periodic-DFT of a Disordered System: Mg2(FeH6)0.5(CoH5)0.5,
    J. Phys. Chem. C 116 (2012) 25206–25212 ( abstract )
  142. 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 )
  143. Avaro Ruiz-Serrano, Nicholas D. M. Hine, and Chris-Kriton Skylaris,
    Pulay forces from localized orbitals optimized in situ using a psinc basis set,
    Journal of Chemical Physics 136 (2012) 234101 ( abstract )
  144. Gareth I. G. Griffiths, A. Dominic Fortes, Chris J. Pickard, and R. J. Needs,
    Crystal structure of ammonia dihydrate II,
    Journal of Chemical Physics 136 (2012) 174512 ( abstract )
  145. Wenhua Chen, Robert A. Bartynski, Payam Kaghazchi, and Timo Jacob,
    Oxidation of CO by NO on planar and faceted Ir(210),
    Journal of Chemical Physics 136 (2012) 224701 ( abstract )
  146. P. R. Tulip, S. P. Bates, and S. J. Clark,
    The high-pressure electronic structure of the [Ni(ptdt)2] organic molecular conductor,
    Journal of Chemical Physics 137 (2012) 024701 ( abstract )
  147. P. Zhang, L. Tian, Z. P. Zhang, G. Shao, and J. C. Li,
    Investigation of the hydrogen bonding in ice Ih by first-principles density function methods,
    Journal of Chemical Physics 137 (2012) 044504 ( abstract )
  148. Gareth I.G. Griffiths, Alston J. Misquitta, A. Dominic Fortes, Chris J. Pickard, and Richard J. Needs,
    High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory,
    Journal of Chemical Physics 137 (2012) 064506 ( abstract )
  149. Mats Gothelid et al.,
    Surface concentration dependent structures of iodine on Pd(110),
    Journal of Chemical Physics 137 (2012) 204703 ( abstract )
  150. Xiaojun Wu et al.,
    Two-Dimensional Boron Monolayer Sheets,
    ACS Nano 6 (2012) 7443–7453 ( abstract )
  151. Hua Wang et al.,
    Facet-Dependent Photocatalytic Properties of AgBr Nanocrystals,
    Small 8 (2012) 2802–2806 ( abstract )
  152. Jung-Il Hong et al.,
    Magnetism in Dopant-Free ZnO Nanoplates,
    Nano Letters 12 (2012) 576–581 ( abstract )
  153. Adelina Ilie, Simon Crampin, Lisa Karlsson, Mark Wilson,
    Repair and stabilization in confined nanoscale systems - inorganic nanowires within single-walled carbon nanotubes,
    Nano Research 5 (2012) 833–844 ( abstract )
  154. 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 )
  155. 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 )
  156. 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 )
  157. 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 )
  158. Yong-Hui Zhang et al.,
    Tuning the magnetic and transport properties of metal adsorbed graphene by co-adsorption with 1,2-dichlorobenzene,
    Physical Chemistry Chemical Physics 14 (2012) 11626–11632 ( abstract )
  159. W. I. F. David et al.,
    The structure, thermal properties and phase transformations of the cubic polymorph of magnesium tetrahydroborate,
    Physical Chemistry Chemical Physics 14 (2012) 11800–11807 ( abstract )
  160. Quan Li et al.,
    A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2,
    Physical Chemistry Chemical Physics 14 (2012) 13081–13087 ( abstract )
  161. Payam Kaghazchi and Timo Jacob,
    Roughening of hcp metal surfaces induced by nitrogen adsorption,
    Physical Chemistry Chemical Physics 14 (2012) 13903–13906 ( abstract )
  162. Takahiro Suzuki et al.,
    A titanium-based oxysulfide photocatalyst: La5Ti2MS5O7 (M = Ag, Cu) for water reduction and oxidation,
    Physical Chemistry Chemical Physics 14 (2012) 15475–15481 ( abstract )
  163. Marco Sacchi, David J. Wales and Stephen J. Jenkins,
    Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100},
    Physical Chemistry Chemical Physics 14 (2012) 15879–15887 ( abstract )
  164. 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 )
  165. P Pluengphon, T Bovornratanaraks, S Vannarat and U Pinsook,
    The effects of Na on high pressure phases of CuIn0.5Ga0.5Se2 from ab initio calculation,
    Journal of Physics: Condensed Matter 24 (2012) 095802 ( abstract )
  166. 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 )
  167. C K Ghosh, D Sarkar, M K Mitra and K K Chattopadhyay,
    Electronic structure and optical properties of CuAlO2 under biaxial strain,
    Journal of Physics: Condensed Matter 24 (2012) 235501 ( abstract )
  168. Payam Kaghazchi, Timo Jacob, Ivan Ermanoski, Wenhua Chen and Theodore E Madey,
    New surfaces stabilized by adsorbate-induced faceting,
    Journal of Physics: Condensed Matter 24 (2012) 265003 ( abstract )
  169. Motohiro Yuasa, Takumi Nakazawa and Mamoru Mabuchi,
    Grain boundary sliding in pure and segregated bicrystals: a molecular dynamics and first principles study,
    Journal of Physics: Condensed Matter 24 (2012) 265703 ( abstract )
  170. Lkhamsuren Bayarjargal et al.,
    Phase transitions in KIO3,
    Journal of Physics: Condensed Matter 24 (2012) 325401 ( abstract )
  171. Yuzheng Guo, Stewart J Clark and John Robertson,
    Electronic and magnetic properties of Ti2O3, Cr2O3, and Fe2O3 calculated by the screened exchange hybrid density functional,
    Journal of Physics: Condensed Matter 24 (2012) 325504 ( abstract )
  172. Lei Kang et al.,
    Ab initio studies on the optical effects in the deep ultraviolet nonlinear optical crystals of the KBe2BO3F2 family,
    Journal of Physics: Condensed Matter 24 (2012) 335503 ( abstract )
  173. Eiken Haussuhl et al.,
    Structure-property relations and thermodynamic properties of monoclinic petalite, LiAlSi4O10,
    Journal of Physics: Condensed Matter 24 (2012) 345402 ( abstract )
  174. C R Hsing, C M Wei and M Y Chou,
    Quantum Monte Carlo investigations of adsorption energetics on graphene,
    Journal of Physics: Condensed Matter 24 (2012) 395002 ( abstract )
  175. V V Atuchin, V G Kesler, Guangsi Meng and Z S Lin,
    The electronic structure of RbTiOPO4 and the effects of the A-site cation substitution in KTiOPO4-family crystals,
    Journal of Physics: Condensed Matter 24 (2012) 405503 ( abstract )
  176. Jinhui Zhai et al.,
    Metastable C-centered orthorhombic Si8 and Ge8,
    Journal of Physics: Condensed Matter 24 (2012) 405803 ( abstract )
  177. Wei Zhou et al.,
    Structural properties of PbVO3 perovskites under hydrostatic pressure conditions up to 10.6 GPa,
    Journal of Physics: Condensed Matter 24 (2012) 435403 ( abstract )
  178. Chao Gao et al.,
    Retarded oxygen diffusion in heavily phosphorus-doped Czochralski silicon: experiments and first-principles calculations,
    Journal of Physics: Condensed Matter 24 (2012) 495802 ( abstract )
  179. 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 )
  180. Robert M Reeve, Shin-Liang Chin, Klaus-Peter Kopper, Adrian Ionescu and Crispin H W Barnes,
    Experimental and theoretical study of electron-beam-induced spin-reorientation transition reversal in the CO/Co(110) system,
    Journal of Physics D: Applied Physics 45 (2012) 275003 ( abstract )
  181. Michael J. Bucknum and Eduardo A. Castro,
    On the n-diamond and i-carbon nanocrystalline forms,
    Journal of Mathematical Chemistry 50 (2012) 1034–1038 ( abstract )
  182. Michael J. Bucknum, Eduardo A. Castro and Bin Wen,
    Isoglitter,
    Journal of Mathematical Chemistry 50 (2012) 2281–2290 ( abstract )
  183. 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 )
  184. 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 )
  185. 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 )
  186. 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 )
  187. Barbara Szpunar,
    Investigation of urania within LDA+U method,
    Journal of Physics and Chemistry of Solids 73 (2012) 1003–1009 ( abstract )
  188. Xingxiu Li et al.,
    Lattice dynamics properties of XAs (X=Al, Ga and In) with zinc-blende structure from first-principle calculations,
    Journal of Physics and Chemistry of Solids 73 (2012) 1034–1039 ( abstract )
  189. Hai-Hua Chen, Yan Bi, Yan Cheng, Guangfu Ji, Lingcang Cai,
    Elastic stability and electronic structure of tantalum boride investigated via first-principles density functional calculations,
    Journal of Physics and Chemistry of Solids 73 (2012) 1197–1202 ( abstract )
  190. Bin Wen, Seiichi Takami, Yoshiyuki Kawazoe, Tadafumi Adschiri,
    Mechanical stabilities of K4 carbon and K4-like NaC2,
    Journal of Physics and Chemistry of Solids 73 (2012) 1264–1267 ( abstract )
  191. 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 )
  192. Henrik Gronbeck,
    The bonding in thiolate protected gold nanoparticles from Au4f photoemission core level shifts,
    Nanoscale 4 (2012) 4178–4182 ( abstract )
  193. Zuocai Huang, Siya Huang, Gang Ou and Wei Pan,
    Systhesis, phase transformation and photoluminescence properties of Eu:La1-xGdxVO4 nanofibers by electrospinning method,
    Nanoscale 4 (2012) 5065–5070 ( abstract )
  194. Alejandro Trejo, Marbella Calvino, Estrella Ramos and Miguel Cruz-Irisson,
    Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC,
    Nanoscale Research Letters 7 (2012) 471 ( abstract )
  195. Yangyang Wang et al.,
    Half-metallic silicene and germanene nanoribbons: Towards high-performance spintronics device,
    Nano 7 (2012) 1250037 ( abstract )
  196. 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 )
  197. Zhonghua Li et al.,
    Single crystal titanate-zirconate nanoleaf: Synthesis, growth mechanism and enhanced photocatalytic hydrogen evolution properties,
    CrystEngComm 14 (2012) 1874–1880 ( abstract )
  198. 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 )
  199. 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 )
  200. 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 )
  201. 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 )
  202. Bohdan Schatschneider, Jian-Jie Liang, Sebastian Jezowski and Alexandre Tkatchenko,
    Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics,
    CrystEngComm 14 (2012) 4656–4663 ( abstract )
  203. Li-Zhen Cai et al.,
    Fluorescent cadmium complexes based on N-succinopyridine ligand: syntheses, structures and tunable photoluminescence by variation of excitation light,
    CrystEngComm 14 (2012) 6196–6200 ( abstract )
  204. Rui Shi, Tongguang Xu, Yongfa Zhu and Jun Zhou,
    High photocatalytic activity of oxychloride CaBiO2Cl under visible light irradiation,
    CrystEngComm 14 (2012) 6257–6263 ( abstract )
  205. Yun Yang et al.,
    Li5Rb2B7O14: a new congruently melting compound with two kinds of B-O one-dimensional chains and short UV absorption edge,
    CrystEngComm 14 (2012) 6720–6725 ( abstract )
  206. Christian Butterhof, Kilian Barwinkel, Jurgen Senker and Josef Breu,
    Polymorphism in co-crystals: a metastable form of the ionic co-crystal 2 HBz.1 NaBz crystallised by flash evaporation,
    CrystEngComm 14 (2012) 6744–6749 ( abstract )
  207. 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 )
  208. 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 )
  209. 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 )
  210. Hiroaki Tada, Qiliang Jin, Hisayoshi Kobayashi,
    Prediction of the Main Route in the TiO2-Photocatalyzed Degradation of Organic Compounds in Water by Density Functional Calculations,
    ChemPhysChem 13 (2012) 3457–3461 ( abstract )
  211. Zongyan Zhao, Zhaosheng Li, Zhigang Zou,
    First-Principles Calculations on Electronic Structures of N/V-Doped and N-V-Dodoped Anatase TiO2 (101) Surfaces,
    ChemPhysChem 13 (2012) 3836–3847 ( abstract )
  212. Dajiang Mei et al.,
    LiGaGe2Se6: A New IR Nonlinear Optical Material with Low Melting Point,
    Inorganic Chemistry 51 (2012) 1035–1040 ( abstract )
  213. Anne-Laure Rollet et al.,
    Synthesis and Structure Resolution of RbLaF4,
    Inorganic Chemistry 51 (2012) 2272–2282 ( abstract )
  214. R. Baddour-Hadjean et al.,
    Lattice Dynamics of β-V2O5: Raman Spectroscopic Insight into the Atomistic Structure of a High-Pressure Vanadium Pentoxide Polymorph,
    Inorganic Chemistry 51 (2012) 3194–3201 ( abstract )
  215. 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 )
  216. Lei Yang et al.,
    Theoretical Insight into the Structural Stability of KZnB3O6 Polymorphs with Different BOx Polyhedral Networks,
    Inorganic Chemistry 51 (2012) 6762–6770 ( abstract )
  217. Martin D. Peel, Stephen P. Thompson, Aziz Daoud-Aladine, Sharon E. Ashbrook, and Philip Lightfoot,
    New Twists on the Perovskite Theme: Crystal Structures of the Elusive Phases R and S of NaNbO3,
    Inorganic Chemistry 51 (2012) 6876–6889 ( abstract )
  218. Ting Hu, Chun-Li Hu, Fang Kong, Jiang-Gao Mao, and Thomas C. W. Mak,
    Exploratory Investigation of New SHG Materials Based on Galloborates,
    Inorganic Chemistry 51 (2012) 8810–8817 ( abstract )
  219. Stewart F. Parker et al.,
    Assignment of Metal-Ligand Modes in Pt(II) Diimine Complexes Relevant to Solar Energy Conversion,
    Inorganic Chemistry 51 (2012) 9748–9756 ( abstract )
  220. Riccarda Caputo and Adem Tekin,
    Lithium Dihydroborate: First-Principles Structure Prediction of LiBH2,
    Inorganic Chemistry 51 (2012) 9757–9765 ( abstract )
  221. Shidong Ji, Masashi Tanaka, Shuai Zhang, and Shoji Yamanaka,
    High Pressure Synthesis and Superconductivity of the Ternary Compounds Mg(Mg1-xAlx)Si with the Anticotunnite Structure,
    Inorganic Chemistry 51 (2012) 10300–10305 ( abstract )
  222. Zuocai Huang, Lei Zhang, and Wei Pan,
    Synthesis, Lattice Dynamics, and Mechanical Properties of a High-Pressure Scheelite Phase of RVO4,
    Inorganic Chemistry 51 (2012) 11235–11237 ( abstract )
  223. Wenlong Yin et al.,
    Syntheses, Structures, Physical Properties, and Electronic Structures of Ba2MLnTe5 (M = Ga and Ln = Sm, Gd, Dy, Er, Y; M = In and Ln = Ce, Nd, Sm, Gd, Dy, Er, Y),
    Inorganic Chemistry 51 (2012) 11736–11744 ( abstract )
  224. Guan-E Wang et al.,
    Haloplumbate hybrids with organically coordinated halometal complexes as templates and mixed halo atoms: Solvothermal syntheses, crystal structures, and optical properties,
    Inorganic Chemistry Communications 23 (2012) 137–141 ( abstract )
  225. C. Eames, A. R. Armstrong, P. G. Bruce, and M. S. Islam,
    Insights into Changes in Voltage and Structure of Li2FeSiO4 Polymorphs for Lithium-Ion Batteries,
    Chemistry of Materials 24 (2012) 2155–2161 ( abstract )
  226. Sabine Devautour-Vinot et al.,
    Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations,
    Chemistry of Materials 24 (2012) 2168–2177 ( abstract )
  227. S. Vasala, J.-G. Cheng, H. Yamauchi, J. B. Goodenough, and M. Karppinen,
    Synthesis and Characterization of Sr2Cu(W1-xMox)O6: A Quasi-Two-Dimensional Magnetic System,
    Chemistry of Materials 24 (2012) 2764–2774 ( abstract )
  228. Sebastian B. Schneider et al.,
    Materials Properties of Ultra-Incompressible Re2P,
    Chemistry of Materials 24 (2012) 3240–3246 ( abstract )
  229. Pierre Florian, Emmanuel Veron, Timothy F. G. Green, Jonathan R. Yates, and Dominique Massiot,
    Elucidation of the Al/Si Ordering in Gehlenite Ca2Al2SiO7 by Combined 29Si and 27Al NMR Spectroscopy/Quantum Chemical Calculations,
    Chemistry of Materials 24 (2012) 4068–4079 ( abstract )
  230. Sylvian Cadars et al.,
    New Insights into the Molecular Structures, Compositions, and Cation Distributions in Synthetic and Natural Montmorillonite Clays,
    Chemistry of Materials 24 (2012) 4376–4389 ( abstract )
  231. Kai Feng et al.,
    NaGe3P3: a new ternary germanium phosphide featuring an unusual [Ge3P7] ring,
    Dalton Transactions 41 (2012) 484–489 ( abstract )
  232. 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 )
  233. 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 )
  234. 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 )
  235. Charlotte Martineau et al.,
    SMARTER crystallography of the fluorinated inorganic-organic compound Zn3Al2F2.[HAmTAZ]6,
    Dalton Transactions 41 (2012) 6232–6241 ( abstract )
  236. Kai-Yao Wang, Liu-Jiang Zhou, Mei-Ling Feng and Xiao-Ying Huang,
    Assembly of novel organic-decorated quaternary TM-Hg-Sb-Q compounds (TM = Mn, Fe, Co; Q = S, Se) by the combination of three types of metal coordination geometries,
    Dalton Transactions 41 (2012) 6689–6695 ( abstract )
  237. Matthew Jeletic et al.,
    First structural evidence for multiple alkali metals between sandwich decks in a metallocene,
    Dalton Transactions 41 (2012) 8060–8066 ( abstract )
  238. Su-Yun Zhang, Chun-Li Hu, Pei-Xin Li, Hai-Long Jiang and Jiang-Gao Mao,
    Syntheses, crystal structures and properties of new lead(II) or bismuth(III) selenites and tellurite,
    Dalton Transactions 41 (2012) 9532–9542 ( abstract )
  239. Chang Q Sun, Xi Zhang and Weitao Zheng,
    The hidden force opposing ice compression,
    Chemical Science 3 (2012) 1455–1460 ( abstract )
  240. John M. Griffin et al.,
    Ionothermal 17O enrichment of oxides using microlitre quantities of labelled water,
    Chemical Science 3 (2012) 2293–2300 ( abstract )
  241. Demin Liu et al.,
    A high connectivity metal-organic framework with exceptional hydrogen and methane uptake capacities,
    Chemical Science 3 (2012) 3032–3037 ( abstract )
  242. 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 )
  243. Tao Tao et al.,
    The First Observation of One-Dimensional Naphthalenediimidato-Based Transition-Metal Coordination Polymers: Syntheses, Crystal Structures and Properties,
    Crystal Growth & Design 12 (2012) 4580–4587 ( abstract )
  244. Pan Li et al.,
    Mechanism of Morphology Transformation of Tetragonal Phase LaVO4 Nanocrystals Controlled by Surface Chemistry: Experimental and Theoretical Insights,
    Crystal Growth & Design 12 (2012) 5042–5050 ( abstract )
  245. Magdalena Jaworska, Tomasz Pawlak, Rafal Kruszynski, Marta Cwiklinska, and Marek Krzeminski,
    NMR Crystallography Comparative Studies of Chiral (1R,2S,3R,5R)-3-Amino-6,6-dimethylbicyclo[3.1.1]heptan-2-ol and Its p-Toluenesulfonamide Derivative,
    Crystal Growth & Design 12 (2012) 5956–5965 ( abstract )
  246. Xiaodong Zhu, Xuegong Yu, Xiaoqiang Li, Peng Wang, Deren Yang,
    Effect of Ge doping on the kinetics of iron-boron pair association and dissociation in photovoltaic silicon,
    Journal of Crystal Growth 348 (2012) 20–24 ( abstract )
  247. James D. Aldous et al.,
    Growth and characterisation of NiSb(0001)/GaAs(111)B epitaxial films,
    Journal of Crystal Growth 357 (2012) 1–8 ( abstract )
  248. 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 )
  249. 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 )
  250. Li Liu et al.,
    Surface Dependence of CO2 Adsorption on Zn2GeO4,
    Langmuir 28 (2012) 10415–10424 ( abstract )
  251. 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 )
  252. 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 )
  253. L.E. Walle et al.,
    Surface composition of clean and oxidized Pd75Ag25(100) from photoelectron spectroscopy and density functional theory calculations,
    Surface Science 606 (2012) 1777–1782 ( abstract )
  254. 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 )
  255. 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 )
  256. 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 )
  257. Qi-Jun Liu et al.,
    Structural and electronic properties of cubic SrHfO3 surface: First-principles calculations,
    Applied Surface Science 258 (2012) 3455–3461 ( abstract )
  258. 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 )
  259. 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 )
  260. 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 )
  261. Yadong Su, Xiangming Wang, Huaming Wang, Mao Wen, Weitao Zheng,
    Grain-size effect on the preferred orientation of TiC/α-C:H thin films,
    Applied Surface Science 258 (2012) 6800–6806 ( abstract )
  262. Donglin Guo, Chenguo Hu,
    First-principles study on the electronic structure and optical properties for SnO2 with oxygen vacancy,
    Applied Surface Science 258 (2012) 6987–6992 ( abstract )
  263. Riguang Zhang, Luzhi Song, Yuhan Wang,
    Insight into the adsorption and dissociation of CH4 on Pt(h k l) surfaces: A theoretical study,
    Applied Surface Science 258 (2012) 7154–7160 ( abstract )
  264. Su-Qin Zhou, Xue-Hai Ju, Feng-Qi Zhao, Si-Yu Xu,
    Periodic DFT study of adsorption of nitroamine molecule on α-Al2O3(0 0 1) surface,
    Applied Surface Science 258 (2012) 7334–7342 ( abstract )
  265. Hongyan Liu et al.,
    Insight into CH4 dissociation on NiCu catalyst: A first-principles study,
    Applied Surface Science 258 (2012) 8177–8184 ( abstract )
  266. J.L. Cuevas, A. Trejo, M. Calvino, E. Carvajal, M. Cruz-Irisson,
    Ab-initio modeling of oxygen on the surface passivation of 3C-SiC nanostructures,
    Applied Surface Science 258 (2012) 8360–8365 ( abstract )
  267. Xing Liu, Bin Cheng, Jifan Hu, Hongwei Qin,
    Study on adsorption of O2 on LaFe1-xMgxO3 (0 1 0) surface by density function theory calculation,
    Applied Surface Science 258 (2012) 8678–8682 ( abstract )
  268. Baojun Wang, Ruixia Yan, Hongyan Liu,
    Effects of interactions between NiM (M = Mn, Fe, Co and Cu) bimetals with MgO (1 0 0) on the adsorption of CO2,
    Applied Surface Science 258 (2012) 8831–8836 ( abstract )
  269. Dongliang Liu, Jianguo Deng, Yongzhong Jin, Cheng He,
    Adsorption of atomic oxygen on HfC and TaC (1 1 0) surface from first principles,
    Applied Surface Science 261 (2012) 214–218 ( abstract )
  270. T.Q. Wu, P. Zhu, Z.W. Jiao, X.Y. Wang, H.L. Luo,
    Structure of NO dimer monolayer on Rh(1 1 1),
    Applied Surface Science 263 (2012) 502–507 ( abstract )
  271. Mathieu Allix et al.,
    Highly Transparent BaAl4O7 Polycrystalline Ceramic Obtained by Full Crystallization from Glass,
    Advanced Materials 24 (2012) 5570–5575 ( abstract )
  272. Huai-zhong Xing et al.,
    The Dependence of Structural Stability and Tunable Gap on the Si Components of ZnSe/Si Bi-Coaxial Nanowire Heterostructures,
    Journal of Nanoscience and Nanotechnology 12 (2012) 2567–2572 ( abstract )
  273. M. G. Mashapa, N. Chetty, S. Sinha Ray,
    Defect Complexes in Carbon and Boron Nitride Nanotubes,
    Journal of Nanoscience and Nanotechnology 12 (2012) 7021–7029 ( abstract )
  274. M. G. Mashapa, N. Chetty, S. Sinha Ray,
    Ab Initio Studies of Vacancies in (8,0) and (8,8) Single-Walled Carbon and Boron Nitride Nanotubes,
    Journal of Nanoscience and Nanotechnology 12 (2012) 7030–7036 ( abstract )
  275. E. V. Levchenko, A. V. Evteev, F. M. Hossain, I. V. Belova, G. E. Murch,,
    Structural Stability and Energy of a Pd2Ni Nanofilm: Ab Initio Calculations,
    Journal of Nanoscience and Nanotechnology 12 (2012) 8205–8210 ( abstract )
  276. 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 )
  277. N. Li and K. L. Yao,
    The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization,
    AIP Advances 2 (2012) 032135 ( abstract )
  278. Zuju Ma, Kechen Wu, Rongjian Sa, Kaining Ding, and Qiaohong Li,
    Strain-induced improvements on linear and nonlinear optical properties of SrB4O7 crystal,
    AIP Advances 2 (2012) 032170 ( abstract )
  279. Yuebin Zhang, Mohammad H. N. Assadi, and Sean Li,
    Giant stability of substituent Co chains in ZnO:Co dilute magnetic oxides,
    AIP Advances 2 (2012) 042155 ( abstract )
  280. Chi-Pui Tang and Shi-Jie Xiong,
    A graphene composed of pentagons and octagons,
    AIP Advances 2 (2012) 042147 ( abstract )
  281. 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 )
  282. Erik Ostreng, Ponniah Vajeeston, Ola Nilsen and Helmer Fjellvag,
    Atomic layer deposition of lithium nitride and carbonate using lithium silylamide,
    RSC Advances 2 (2012) 6315–6322 ( abstract )
  283. Yi Liu et al.,
    Cationic quaternary chalcohalide nanobelts: Hg4In2Q3Cl8 (Q = S, Se, Te),
    RSC Advances 2 (2012) 6401–6403 ( abstract )
  284. Qingsen Meng et al.,
    DFT and DRIFTS studies of the oxidative carbonylation of methanol over γ-Cu2Cl(OH)3: the influence of Cl,
    RSC Advances 2 (2012) 8752–8761 ( abstract )
  285. 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 )
  286. B. Y. Ao et al.,
    First-principles LDA + U calculations investigating the lattice contraction of face-centered cubic Pu hydrides,
    Journal of Nuclear Materials 424 (2012) 183–189 ( abstract )
  287. S. Aydin, A. Tatar, Y.O. Ciftci,
    A theoretical study for thorium monocarbide (ThC),
    Journal of Nuclear Materials 429 (2012) 55–69 ( abstract )
  288. 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 )
  289. 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 )
  290. 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 )
  291. 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 )
  292. Huiqin Qian et al.,
    The electronic properties at the iron-phthalocyanine/Ag(1 1 0) interface,
    Chemical Physics Letters 537 (2012) 53–57 ( abstract )
  293. Min Li, Junying Zhang, Dong Guo, Yue Zhang,
    Band gap engineering of compensated (N, H) and (C, 2H) codoped anatase TiO2: A first-principles calculation,
    Chemical Physics Letters 539 (2012) 175–179 ( abstract )
  294. Alfonso Pedone, Davide Presti, Maria Cristina Menziani,
    On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene,
    Chemical Physics Letters 541 (2012) 12–15 ( abstract )
  295. M.X. Xiao, M. Zhao, X.Y. Lang, Y.F. Zhu, Q. Jiang,
    Improvement of electromigration reliability and diffusion of Cu films using coherent Cu(1 1 1)/Cr2O3(0 0 0 1) interfaces,
    Chemical Physics Letters 542 (2012) 85–88 ( abstract )
  296. Vitaliy Yurkiv, Alexandr Gorski, Wolfgang G. Bessler, Hans-Robert Volpp,
    Density functional theory study of heterogeneous CO oxidation over an oxygen-enriched yttria-stabilized zirconia surface,
    Chemical Physics Letters 543 (2012) 213–217 ( abstract )
  297. Zhaoyang Zheng, Jijun Zhao, Yiyang Sun, Shengbai Zhang,
    Structures and lattice energies of molecular crystals using density functional theory: Assessment of a local atomic potential approach,
    Chemical Physics Letters 550 (2012) 94–98 ( abstract )
  298. Hongdong Li, Jia Li, Zhigang Wang, Guangtian Zou,
    Layer number-dependent structural evolution of two-dimensional diamond films,
    Chemical Physics Letters 550 (2012) 130–133 ( abstract )
  299. Yi Liu, Qingyu Hou, Hongping Xu, Chunwang Zhao, Yue Zhang,
    The band gap broadening and absorption spectrum of wurtzite Zn1-xCoxO from first-principles calculations,
    Chemical Physics Letters 551 (2012) 72–77 ( abstract )
  300. 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 )
  301. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian, Wei Zeng,
    Orthorhombic SrHfO3 (0 0 1) surfaces: Surface structure and electronic properties with first-principles calculations,
    Computational and Theoretical Chemistry 989 (2012) 59–64 ( abstract )
  302. M. Sacchi, D.J. Wales, S.J. Jenkins,
    Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{1 1 0}-(1 x 2 ): A first-principles molecular dynamics study,
    Computational and Theoretical Chemistry 990 (2012) 144–151 ( abstract )
  303. Y. Medkour, A. Roumili, L. Louail, D. Maouche, A. Saoudi,
    Structural, elastic, electronic and magnetic properties of Mn3ZnC and Mn3GeC,
    Computational and Theoretical Chemistry 991 (2012) 161–164 ( abstract )
  304. Yan Liu, Guixiang Wang, Xuedong Gong,
    2,4-Diazido-5-iodo-pyrimidine crystal under high pressure: A comparison of DFT and DFT-D studies,
    Computational and Theoretical Chemistry 1000 (2012) 60–69 ( abstract )
  305. Hsuan-Chung Wu, Yen-Chun Peng and Tsu-Ping Shen,
    Electronic and Optical Properties of Substitutional and Interstitial Si-Doped ZnO,
    Materials 5 (2012) 2088–2100 ( abstract )
  306. 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 )
  307. 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(Si1-xAlx)2 films,
    Journal of Materials Chemistry 22 (2012) 2596–2606 ( abstract )
  308. 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 )
  309. 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 )
  310. 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 )
  311. 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 )
  312. Jung Hoon Choi, Hyung Joon Jeon, Kyung Min Choi and Jeung Ku Kang,
    Metal-organic frameworks for visible light absorption via anion substitution,
    Journal of Materials Chemistry 22 (2012) 10144–10147 ( abstract )
  313. Alfonso Pedone, Thibault Charpentier and Maria Cristina Menziani,
    The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy,
    Journal of Materials Chemistry 22 (2012) 12599–12608 ( abstract )
  314. Shengguo Zhou et al.,
    Tailoring microstructure and phase segregation for low friction carbon-based nanocomposite coatings,
    Journal of Materials Chemistry 22 (2012) 15782–15792 ( abstract )
  315. Li-Ming Yang, Ponniah Ravindran, Ponniah Vajeeston and Mats Tilset,
    Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993,
    Journal of Materials Chemistry 22 (2012) 16324–16335 ( abstract )
  316. Jing Fan et al.,
    How to get superhard MnB2: a first-principles study,
    Journal of Materials Chemistry 22 (2012) 17630–17635 ( abstract )
  317. Rihong Cong et al.,
    Rare earth induced formation of δ-BiB3O6 at ambient pressure with strong second harmonic generation,
    Journal of Materials Chemistry 22 (2012) 17934–17941 ( abstract )
  318. Chen-Sheng Lin, Zhong-Zhen Luo, Wen-Dan Cheng, Hao Zhang and Wei-Long Zhang,
    Design of SHG materials with mid-infrared transparency based on genetic engineering for Ba2BiInA5 (A = Se, Te),
    Journal of Materials Chemistry 22 (2012) 21713–21719 ( abstract )
  319. Balasaheb J. Nagare, Darshan Habale, Sajeev Chacko and Swapan Ghosh,
    Hydrogen adsorption on Na-SWCNT systems,
    Journal of Materials Chemistry 22 (2012) 22013–22021 ( abstract )
  320. Liming Sun et al.,
    Enhanced visible-light photocatalytic activity of g-C3N4-ZnWO4 by fabricating a heterojunction: investigation based on experimental and theoretical studies,
    Journal of Materials Chemistry 22 (2012) 23428–23438 ( abstract )
  321. Zhuan-Ping Zheng et al.,
    Terahertz and mid-infrared spectroscopy of benzene-1,2-diol,
    Journal of Molecular Spectroscopy 281 (2012) 13–17 ( abstract )
  322. 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 )
  323. 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 )
  324. Tsuyoshi Maeda, Satoshi Nakamura, and Takahiro Wada,
    First-Principles Study on Cd Doping in Cu2ZnSnS4 and Cu2ZnSnSe4,
    Japanese Journal of Applied Physics 51 (2012) 10NC11 ( abstract )
  325. Akio Shigemi and Takahiro Wada,
    Surface Stabilities of Various Crystal Faces of CuInSe2 and Related Compounds by First-Principles Calculation,
    Japanese Journal of Applied Physics 51 (2012) 10NC22 ( abstract )
  326. 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 )
  327. 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 )
  328. 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 )
  329. Xiaohui Wang et al.,
    Ti5Al2C3: A New Ternary Carbide Belonging to MAX Phases in the Ti-Al-C System,
    Journal of the American Ceramic Society 95 (2012) 1508–1510 ( abstract )
  330. Zhen Li et al.,
    Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation,
    Journal of the American Ceramic Society 95 (2012) 3628–3633 ( abstract )
  331. Zane C. Gernhart et al.,
    Existence of Erbium Hexaboride Nanowires,
    Journal of the American Ceramic Society 95 (2012) 3992–3996 ( abstract )
  332. Y. H. Duan et al.,
    Elastic constants of AlB2-type compounds from first-principles calculations,
    Computational Materials Science 51 (2012) 112–116 ( abstract )
  333. 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 )
  334. 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 )
  335. 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 )
  336. Bengt E. Tegner, Graeme J. Ackland,
    Pseudopotential errors in titanium,
    Computational Materials Science 52 (2012) 2 6 ( abstract )
  337. 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 )
  338. 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 )
  339. 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 )
  340. 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 )
  341. 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 )
  342. 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 )
  343. 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 )
  344. 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 )
  345. 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 )
  346. 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 )
  347. 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 )
  348. 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 )
  349. 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 )
  350. C.K. Ghosh,
    Electronic structure and optical properties of CuInO2 under equibiaxial strain,
    Computational Materials Science 58 (2012) 236–242 ( abstract )
  351. 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 )
  352. 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 )
  353. Z.S. Lin et al.,
    Strategy for the optical property studies in ultraviolet nonlinear optical crystals from density functional theory,
    Computational Materials Science 60 (2012) 99–104 ( abstract )
  354. D. Allali, A. Bouhemadou, F. Zerarga, M.A. Ghebouli, S. Bin-Omran,
    Prediction study of the elastic and thermodynamic properties of the SnMg2O4, SnZn2O4 and SnCd2O4 spinel oxides,
    Computational Materials Science 60 (2012) 217–223 ( abstract )
  355. Suhong Zhang et al.,
    First-principles investigations on elastic and thermodynamic properties of zirconium under pressure,
    Computational Materials Science 61 (2012) 42–49 ( abstract )
  356. Li Nie, Mingjun Pang, Haizhou Wang, Yongzhong Zhan,
    First-principles investigations on the crystal, electronic structure and mechanical properties of AlCr2 compound at varying pressures,
    Computational Materials Science 61 (2012) 140–144 ( abstract )
  357. Xiaochao Zhang, Lijun Zhao, Caimei Fan, Zhenhai Liang, Peide Han,
    Effects of oxygen vacancy on the electronic structure and absorption spectra of bismuth oxychloride,
    Computational Materials Science 61 (2012) 180–184 ( abstract )
  358. Ji-Dong Zhang, Zhen-Dong Yu, Xin-Lu Cheng, De-Hua Li,
    Theoretical investigations of elastic and thermodynamic properties of hexagonal Re3N,
    Computational Materials Science 62 (2012) 12–16 ( abstract )
  359. Xiaochun Huang et al.,
    First-principles study on the structural stabilities, electronic and elastic properties of Zr2Si alloy under pressure,
    Computational Materials Science 62 (2012) 65–70 ( abstract )
  360. J. Li, Y.Q. Yang, X. Luo,
    First-principles study of the Al(0 0 1)/Al3Ti(0 0 1) interfacial properties,
    Computational Materials Science 62 (2012) 136–141 ( abstract )
  361. Benhua Luo, Xueye Wang, Peng Jiao,
    First principles study of structural, electronic and magnetic properties of Bi doped in hexagonal SrMnO3,
    Computational Materials Science 62 (2012) 184–188 ( abstract )
  362. M.G. Brik, N.M. Avram, C.N. Avram,
    Ab initio calculations of the electronic, structural and elastic properties of Nb2InC,
    Computational Materials Science 63 (2012) 227–231 ( abstract )
  363. M.Z. Hasan, M.M. Hossain, M.S. Islam, F. Parvin, A.K.M.A. Islam,
    Elastic, thermodynamic, electronic and optical properties of U2Ti,
    Computational Materials Science 63 (2012) 256–260 ( abstract )
  364. L. Peng et al.,
    The correlation between Re and P and their synergetic effect on the rupture strength of the γ-Ni/γ'-Ni3Al interface,
    Computational Materials Science 63 (2012) 292–302 ( abstract )
  365. Yanqing Shen, Zhongxiang Zhou,
    Structure and electronic properties of lead-free KTa1-xNbxO3: Accurate Wu-Cohen and screened-exchange study,
    Computational Materials Science 65 (2012) 100–103 ( abstract )
  366. Xiao-Li Yuan, Mi-An Xue, Wen Chen, Tian-Qing An, Yan Cheng,
    Investigations on the structural, elastic and electronic properties of the orthorhombic Zirconium-Nickel alloy under different pressure,
    Computational Materials Science 65 (2012) 127–132 ( abstract )
  367. D.M. Song, J.C. Li,
    First principles study of band gap of Cu doped ZnO single-wall nanotube modulated by impurity concentration and concentration gradient,
    Computational Materials Science 65 (2012) 175–181 ( abstract )
  368. Yanqing Shen, Zhongxiang Zhou,
    Structural and electronic properties of oxygen vacancy in lead-free KTa1-xNbxO3: Comparative first-principles calculations,
    Computational Materials Science 65 (2012) 193–196 ( abstract )
  369. Fanjie Kong, Yanfei Hu, Yanzong Wang, Baolin Wang, Lijuan Tang,
    Structural, elastic and thermodynamic properties of anti-ReO3 type Cu3N under pressure from first principles,
    Computational Materials Science 65 (2012) 247–253 ( abstract )
  370. Tiankai Yao et al.,
    A universal trend of structural, mechanical and electronic properties in transition metal (M = V, Nb, and Ta) borides: First-principle calculations,
    Computational Materials Science 65 (2012) 302–308 ( abstract )
  371. M.T. Nasir, A.K.M.A. Islam,
    MAX phases Nb2AC (A = S, Sn): An ab initio study,
    Computational Materials Science 65 (2012) 365–371 ( abstract )
  372. Xukun Qian et al.,
    First-principle studies of properties of ternary layered M2PbC (M = Ti, Zr and Hf),
    Computational Materials Science 65 (2012) 377–382 ( abstract )
  373. X.M. Zhang et al.,
    Electronic structures and magnetism of Cr3Z (Z = Si, Ge, Sb) with DO3 structures,
    Computational Materials Science 65 (2012) 456–460 ( abstract )
  374. Yang Yang, Yongzhi Li, Hao Lu, Chun Yu, Junmei Chen,
    First-principles calculations of Zn substitutions in Cu6Sn5,
    Computational Materials Science 65 (2012) 490–493 ( abstract )
  375. F. Arab, F. Ali Sahraoui, K. Haddadi, L. Louail,
    Ab initio investigations of structural, elastic and electronic properties of ZnSiP2: Pressure effect,
    Computational Materials Science 65 (2012) 520–527 ( abstract )
  376. Naichao Chen and Fanghong Sun,
    Experimental and First-Principles Studies of β-Si3N4 /Diamond Interface,
    Journal of Computational and Theoretical Nanoscience 9 (2012) 583–591 ( abstract )
  377. 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 )
  378. Martin Dracinsky and Petr Bour,
    Vibrational averaging of the chemical shift in crystalline α-glycine,
    Journal of Computational Chemistry 33 (2012) 1080–1089 ( abstract )
  379. Fang Wang, Hong-Chen Du, Hui Liu, Xue-Dong Gong,
    Density functional theory study of high-pressure effect on crystalline 4,4',6,6'-tetra(azido)hydrazo-1,3,5-triazine,
    Journal of Computational Chemistry 33 (2012) 1820–1830 ( abstract )
  380. David C. Apperley et al.,
    Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum,
    Journal of Molecular Structure 1015 (2012) 192–201 ( abstract )
  381. Fei Wang, Xiumin Chen, Dachun Liu, Bin Yang, Yongnian Dai,
    Experimental and theoretical study of pure and doped crystals: Gd2O2S, Gd2O2S:Eu3+ and Gd2O2S:Tb3+,
    Journal of Molecular Structure 1020 (2012) 153–159 ( abstract )
  382. Jing Zhu, Hui Chen, Yude Wang, Hongtao Guan, Xuechun Xiao,
    Structure determination, electronic and optical properties of rubidium holmium polyphosphate RbHo(PO3)4,
    Journal of Molecular Structure 1030 (2012) 204–208 ( abstract )
  383. 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 )
  384. Yi-Lin Lu and Hui Zhao,
    First-principles studies on the structural stability of α-AlH3 under pressure ,
    Modelling and Simulation in Materials Science and Engineering 20 (2012) 085004 ( abstract )
  385. Qiang Wang, Zhiqian Chen, Yungui Chen, Nanpu Cheng, and Qun Hui,
    Hydrogen Storage in Perovskite-Type Oxides ABO3 for Ni/MH Battery Applications: A Density Functional Investigation,
    Industrial & engineering chemistry research 51 (2012) 11821–11827 ( abstract )
  386. Liang Lin and John Robertson,
    Passivation of interfacial defects at III-V oxide interfaces,
    Journal of Vacuum Science & Technology B 30 (2012) 04E101 ( abstract )
  387. Qinfen Gu et al.,
    Structure and decomposition of zinc borohydride ammonia adduct: towards a pure hydrogen release,
    Energy & Environmental Science 5 (2012) 7590–7604 ( abstract )
  388. Hannah Song et al.,
    Anomalous decrease in structural disorder due to charge redistribution in Cr-doped Li4Ti5O12 negative-electrode materials for high-rate Li-ion batteriese,
    Energy & Environmental Science 5 (2012) 9903–9913 ( abstract )
  389. Jie-Jie Chen, Wen-Wei Li, Xue-Liang Li, and Han-Qing Yu,
    Improving Biogas Separation and Methane Storage with Multilayer Graphene Nanostructure via Layer Spacing Optimization and Lithium Doping: A Molecular Simulation Investigation,
    Environmental science & technology 46 (2012) 10341–10348 ( abstract )
  390. 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 )
  391. 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 )
  392. Kevin M. N. Burgess et al.,
    Sodium-23 solid-state nuclear magnetic resonance of commercial sodium naproxen and its solvates,
    Journal of Pharmaceutical Sciences 101 (2012) 2930–2940 ( abstract )
  393. Kaisa Naelapaa, Jacco van de Streek, Jukka Rantanen, Andrew D. Bond,
    Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III,
    Journal of Pharmaceutical Sciences 101 (2012) 4214–4219 ( abstract )
  394. Qiuyu Zhang, Hua Ren, Wenwen Wang, Junping Zhang, Hepeng Zhang,
    Molecular simulation of oligomer inhibitors for calcite scale,
    Particuology 10 (2012) 266–275 ( abstract )
  395. 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 )
  396. Alexander S. Ivanov, Andrew J. Morris, Konstantin V. Bozhenko, Chris J. Pickard, Alexander I. Boldyrev,
    Inorganic Double-Helix Structures of Unusually Simple Lithium-Phosphorus Species,
    Angewandte Chemie International Edition 51 (2012) 8330–8333 ( abstract )
  397. Michal Leskes et al.,
    Direct Detection of Discharge Products in Lithium-Oxygen Batteries by Solid-State NMR Spectroscopy,
    Angewandte Chemie International Edition 51 (2012) 8560–8563 ( abstract )
  398. Adam Slabon et al.,
    Synthesis, Crystal, and Electronic Structure of the New Ternary Zintl Phase Eu2-xMg2-yGe3 (x= 0.1; y= 0.5),
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 1417–1423 ( abstract )
  399. Thorsten Goebel, Alim Ormeci, Oliver Pecher, Frank Haarmann,
    The Silicides M4Si4 with M = Na, K, Rb, Cs, and Ba2Si4 - NMR Spectroscopy and Quantum Mechanical Calculations,
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 1437–1445 ( abstract )
  400. Inga Schellenberg et al.,
    The Zintl Phases Eu3Mg5Si5 and Eu3Mg5Ge5,
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 1976–1985 ( abstract )
  401. Adam Slabon, Eduardo Cuervo-Reyes, Christof Kubata, Christian Mensing, Reinhard Nesper,
    Exploring the Borders of the Zintl-Klemm Concept: On the Isopunctual Phases Eu5+xMg18-xGe13(x = 0.1) and Eu8Mg16Ge12,
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 2020–2028 ( abstract )
  402. Lingyun Dong et al.,
    Synthesis, Crystal Structure, and Properties of a New Lead Aluminum Fluoride Borate, Pb6AlB2O7F7,
    Zeitschrift fur anorganische und allgemeine Chemie 638 (2012) 2280–2285 ( abstract )
  403. Andrew S. Tatton, Jonathan P. Bradley, Dinu Iuga und Steven P. Brown,
    14N-1H Heteronuclear Multiple-Quantum Correlation Magic-Angle Spinning NMR Spectroscopy of Organic Solids,
    Zeitschrift fur Physikalische Chemie 226 (2012) 1187–1203 ( abstract )
  404. C.X. Yan and Q.W. Jiang,
    Effects of atmospheric species and vacancy defect on electron transfer between diamond (0 0 1) surface and adlayer,
    The European Physical Journal - Applied Physics 59 (2012) 11303 ( abstract )
  405. Hong Li et al.,
    High performance silicene nanoribbon field effect transistors with current saturation,
    The European Physical Journal B 85 (2012) 274 ( abstract )
  406. W. Feng et al.,
    First-principles study of elastic and structural properties of Zr3Al3C5,
    The European Physical Journal B 85 (2012) 391 ( abstract )
  407. M.A. Hossain, M.S. Ali, A.K.M.A. Islam,
    Rare earth rhodium borides RRh3B (R = Y, Zr, and Nb): mechanical, thermal and optical properties,
    The European Physical Journal B 85 (2012) 396 ( abstract )
  408. 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 )
  409. Weiwei Sun et al.,
    A New Ammine Dual-Cation (Li, Mg) Borohydride: Synthesis, Structure, and Dehydrogenation Enhancement,
    Chemistry - A European Journal 18 (2012) 6825–6834 ( abstract )
  410. Peter J. Byrne et al.,
    Piezochromism in Nickel Salicylaldoximato Complexes: Tuning Crystal-Field Splitting with High Pressure,
    Chemistry - A European Journal 18 (2012) 7738–7748 ( abstract )
  411. 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 )
  412. Renata Bujakiewicz-Koronska et al.,
    Low temperature measurements by infrared spectroscopy in CoFe2O4 ceramic,
    Central European Journal of Physics 10 (2012) 1137–1143 ( abstract )
  413. Alberth Lari et al.,
    Models for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes: salts and zwitterions from 1-dimethylamino-naphthalene-8-carbaldehyde,
    Organic & Biomolecular Chemistry 10 (2012) 7763–7779 ( abstract )
  414. Jacek Piechota, Jolanta Prywer & Agnieszka Torzewska,
    Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research,
    Computer Methods in Biomechanics and Biomedical Engineering 15 (2012) 1329–1336 ( abstract )
  415. Alexei Bosak et al.,
    New insights into the lattice dynamics of α-quartz,
    Zeitschrift fur Kristallographie 227 (2012) 84–91 ( abstract )
  416. Dirk Arbeck et al.,
    Elastic stiffness coefficients of thenardite and their pressure and temperature dependence,
    Zeitschrift fur Kristallographie 227 (2012) 503–513 ( abstract )
  417. 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 )
  418. Dajiang Mei et al.,
    Synthesis, structure, and electronic structure of CsAgGa2Se4,
    Journal of Solid State Chemistry 186 (2012) 54–57 ( abstract )
  419. 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 )
  420. E Moreira et al.,
    Structural and electronic properties of SrxBa1-xSnO3 from first principles calculations,
    Journal of Solid State Chemistry 187 (2012) 186–194 ( abstract )
  421. 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 )
  422. Min Zhang et al.,
    Li2Sr4B12O23: A new alkali and alkaline-earth metal mixed borate with [B10O18]6- network and isolated [B2O5]4- unit,
    Journal of Solid State Chemistry 190 (2012) 92–97 ( abstract )
  423. Fang Kong, Pei-Xin Li, Su-Yun Zhang, Jiang-Gao Mao,
    Explorations of new selenites of the group IIIA and IVA metals,
    Journal of Solid State Chemistry 190 (2012) 118–125 ( abstract )
  424. Volodymyr Babizhetskyy et al.,
    Structural, electronic and magnetic properties of layered REBC2C compounds (RE=Dy, Tm, Lu),
    Journal of Solid State Chemistry 191 (2012) 121–128 ( abstract )
  425. Chun-Hai Wang et al.,
    Crystal structure of Sr6Y2Al4O15: XRD refinements and first-principle calculations,
    Journal of Solid State Chemistry 192 (2012) 195–200 ( abstract )
  426. Jingli Sun, Xian Zhao, Honggang Sun, Weiliu Fan,
    Theoretical study of the origin of the enhanced visible light photocatalytic activity of N-doped CsTaWO6: Charge compensation effects modulated by N and other defects,
    Journal of Solid State Chemistry 194 (2012) 352–360 ( abstract )
  427. Wenwu Zhao et al.,
    Structure, growth and properties of a novel polar material, KSr4B3O9,
    Journal of Solid State Chemistry 195 (2012) 73–78 ( abstract )
  428. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
    Study of structural, elastic, electronic and optical properties of seven SrZrO3 phases: First-principles calculations,
    Journal of Solid State Chemistry 196 (2012) 425–434 ( abstract )
  429. M. A. Ghebouli et al.,
    Theoretical prediction of the fundamental properties for the ternary Li2PtH6 and Na2PtH6,
    Journal of Solid State Chemistry 196 (2012) 498–503 ( abstract )
  430. Fanjie Kong et al.,
    Thermoelectric and thermodynamic properties of half-Heulser alloy YPdSb from first principles calculations,
    Journal of Solid State Chemistry 196 (2012) 511–517 ( abstract )
  431. Caili Zhang et al.,
    Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study,
    Journal of Molecular Modeling 18 (2012) 1123–1127 ( abstract )
  432. Jian-ying Zhang, Hong-chen Du, Fang Wang, Xue-dong Gong and San-jiu Ying,
    Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.13, 11. 15, 9] pentadecane,
    Journal of Molecular Modeling 18 (2012) 2369–2376 ( abstract )
  433. Dong Mei Song, Tong Hui Wang, Jian Chen Li,
    First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube,
    Journal of Molecular Modeling 18 (2012) 5035–5040 ( abstract )
  434. Haimin Ding, Jinfeng Wang, Chunyan Li, Jinfeng Nie, Xiangfa Liu,
    Study of the surface segregation of carbon vacancies in TiCx,
    Solid State Communications 152 (2012) 185–188 ( abstract )
  435. 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 )
  436. 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 )
  437. 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 )
  438. Cuilian Zhao et al.,
    Ferromagnetism in Cu-doped silicon carbide,
    Solid State Communications 152 (2012) 752–756 ( abstract )
  439. Prayoonsak Pluengphon et al.,
    Ab initio calculation of high pressure phases and electronic properties of CuInSe2,
    Solid State Communications 152 (2012) 775–778 ( abstract )
  440. H. Peng et al.,
    Elastic and vibrational properties of Mg2Si1-xSnx alloy from first principles calculations,
    Solid State Communications 152 (2012) 821–824 ( abstract )
  441. Junfu Guo et al.,
    Structural, magnetic and optical properties of vanadium doped zinc oxide: Systematic first-principles investigations,
    Solid State Communications 152 (2012) 924–928 ( abstract )
  442. L.-G. Cai, F.-M. Liu, D. Zhang, W.-W. Zhong,
    Electronic and optical properties of distorted rare-earth manganite under hydrostatic pressure,
    Solid State Communications 152 (2012) 1036–1041 ( abstract )
  443. Jianjun Liu, Shifu Chen, Yongfa Zhu,
    Electronic structures and effective masses of photogenerated carriers of CaZrTi2O7 photocatalyst: First-principles calculations,
    Solid State Communications 152 (2012) 1650–1654 ( abstract )
  444. Haizhou Wang, Yongzhong Zhan, Mingjun Pang,
    Pressure-dependent structure, mechanical and thermodynamic properties of tetragonal AsTiZr arsenide: A density functional theory study,
    Solid State Communications 152 (2012) 1694–1699 ( abstract )
  445. A. Saoudi et al.,
    First principles study of the structural, elastic, electronic and optical properties of CaSrTt (Tt=Si, Ge, Sn and Pb),
    Solid State Communications 152 (2012) 1800–1806 ( abstract )
  446. Shang-Peng Gao,
    Crystal structures and band gap characters of h-BN polytypes predicted by the dispersion corrected DFT and GW method,
    Solid State Communications 152 (2012) 1817–1820 ( abstract )
  447. J. Zhang, Y.N. Huang, C. Mao, P. Peng,
    Structural, elastic and electronic properties of θ (Al2Cu) and S (Al2CuMg) strengthening precipitates in Al-Cu-Mg series alloys: First-principles calculations,
    Solid State Communications 152 (2012) 2100–2104 ( abstract )
  448. Daohui Lai, Jiang Xu, Zong-Han Xie, Daryoush Habibi, Paul Munroe,
    Mechanical characterization of a novel nanocrystalline coating: First-principles calculations and nanoindentation,
    Materials Characterization 68 (2012) 1–6 ( abstract )
  449. Hui-Yuan Wang et al.,
    Modification of Primary Mg2Si in Mg-4Si Alloys with Antimony,
    Metallurgical and Materials Transactions A 43 (2012) 4926–4932 ( abstract )
  450. 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 )
  451. Yingce Yan et al.,
    First-principle calculations of dilute nitride GaP1-xNx alloy in zinc-blende structures,
    Physica B: Condensed Matter 407 (2012) 112–115 ( abstract )
  452. 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 )
  453. 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 )
  454. 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 )
  455. 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 )
  456. 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 )
  457. 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 )
  458. 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 )
  459. 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) 778–783 ( abstract )
  460. 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 )
  461. 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 )
  462. 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 )
  463. 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 )
  464. M.A. Ali, A.K.M.A. Islam,
    Sn1-xBixO2 and Sn1-xTaxO2 (0≤x≤0.75): A first-principles study,
    Physica B: Condensed Matter 407 (2012) 1020–1026 ( abstract )
  465. Li-ping Feng, Zheng-tang Liu, Qi-jun Liu,
    Structural, elastic and mechanical properties of orthorhombic SrHfO3 under pressure from first-principles calculations,
    Physica B: Condensed Matter 407 (2012) 2009–2013 ( abstract )
  466. Yingchun Ding,
    Theoretical study on stability, mechanical properties and thermodynamic parameters of the orthorhombic-A2N2O (A=C, Si and Ge),
    Physica B: Condensed Matter 407 (2012) 2190–2200 ( abstract )
  467. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
    First-principles study of electronic and optical properties of N-doped SrHfO3,
    Physica B: Condensed Matter 407 (2012) 2239–2242 ( abstract )
  468. Huaixin Guo, Mingfu Zhang, Jiecai Han, Hailiang Zhang, Ningning Song,
    First principles study of structural, phonon, optical, elastic and electronic properties of Y3Al5O12,
    Physica B: Condensed Matter 407 (2012) 2261–2266 ( abstract )
  469. Fanjie Kong et al.,
    Electronic structure, elastic and thermodynamic properties of α-phase Na3N under pressure from first principles,
    Physica B: Condensed Matter 407 (2012) 2272–2277 ( abstract )
  470. Yingchun Ding,
    Mechanical properties and hardness of new carbon-rich superhard C11N4 from first-principles investigations,
    Physica B: Condensed Matter 407 (2012) 2282–2288 ( abstract )
  471. A. Bouhemadou, K. Haddadi, R. Khenata, D. Rached, S. Bin-Omran,
    Structural, elastic and thermodynamic properties under pressure and temperature effects of MgIn2S4 and CdIn2S4,
    Physica B: Condensed Matter 407 (2012) 2295–2300 ( abstract )
  472. Qiong Wu, Shusuo Li, Yue Ma, Shengkai Gong,
    Comparison of O adsorption on Ni3Al (0 0 1), (0 1 1), and (1 1 1) surfaces through first-principles calculations,
    Physica B: Condensed Matter 407 (2012) 2321–2328 ( abstract )
  473. Y. Liu, Q.Y. Hou, H.P. Xu, L.M. Li, Y. Zhang,
    First-principles study of the effect of heavy Ni doping on the electronic structure and absorption spectrum of wurtzite ZnO,
    Physica B: Condensed Matter 407 (2012) 2359–2364 ( abstract )
  474. Bin Wang, Ying Liu, Yan Liu, Jin-Wen Ye,
    Mechanical properties and electronic structure of TiC, Ti0.75W0.25C, Ti0.75W0.25C0.75N0.25, TiC0.75N0.25 and TiN,
    Physica B: Condensed Matter 407 (2012) 2542–2548 ( abstract )
  475. Jianping Long, Lijun Yang, Xuesong Wei,
    First-principles study on the elastic property of hexagonal alunite,
    Physica B: Condensed Matter 407 (2012) 2606–2609 ( abstract )
  476. Hua Manyu, Li Yimin, Long Chunguang, Li Xia,
    Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations,
    Physica B: Condensed Matter 407 (2012) 2811–2815 ( abstract )
  477. S. Berri, D. Maouche, Y. Medkour,
    Ab initio study of the structural, electronic and elastic properties of AgSbTe2, AgSbSe2, Pr3AlC, Ce3AlC, Ce3AlN, La3AlC and La3AlN compounds,
    Physica B: Condensed Matter 407 (2012) 3320–3327 ( abstract )
  478. Lijun Zhao, Xiaochao Zhang, Caimei Fan, Zhenhai Liang, Peide Han,
    First-principles study on the structural, electronic and optical properties of BiOX (X=Cl, Br, I) crystals,
    Physica B: Condensed Matter 407 (2012) 3364–3370 ( abstract )
  479. Chenghua Hu, Feng Wang, Zhou Zheng,
    Ab initio study of phase stability, thermodynamic and elastic properties of C3N2 derived from cubic C20,
    Physica B: Condensed Matter 407 (2012) 3398–3404 ( abstract )
  480. Jun-ichi Tani, Hiroyasu Kido,
    Impurity doping into Mg2Sn: A first-principles study,
    Physica B: Condensed Matter 407 (2012) 3493–3498 ( abstract )
  481. Jun Yang, Faming Gao,
    First principles calculations of mechanical properties of cubic 5d transition metal monocarbides,
    Physica B: Condensed Matter 407 (2012) 3527–3534 ( abstract )
  482. T. Chihi, M. Fatmi, M.A. Ghebouli,
    Ab initio study of some fundamental properties of the M3X (M=Cr, V; X=Si, Ge) compounds,
    Physica B: Condensed Matter 407 (2012) 3591–3595 ( abstract )
  483. Matiullah Khan, Junna Xu, Ning Chen, Wenbin Cao,
    Electronic and optical properties of pure and Mo doped anatase TiO2 using GGA and GGA+U calculations,
    Physica B: Condensed Matter 407 (2012) 3610–3616 ( abstract )
  484. Ke Liu, Xiao-Lin Zhou, Hai-Hua Chen, Lai-Yu Lu,
    Structural and elastic properties of TiN under high pressure,
    Physica B: Condensed Matter 407 (2012) 3617–3621 ( abstract )
  485. Lu-Gang Cai, Fa-Min Liu, Dian Zhang, Wen-Wu Zhong,
    Dependence of optical properties of monoclinic MnWO4 on the electric field of incident light,
    Physica B: Condensed Matter 407 (2012) 3654–3659 ( abstract )
  486. HaiChuan Chen, JianPing Long, Lijun Yang, XueSong Wei, KaMa Huang,
    Studies of the structural, electronic and dielectric properties of Ca1-xSrxTiO3,
    Physica B: Condensed Matter 407 (2012) 3705–3708 ( abstract )
  487. Jinhuan Yao, Yanwei Li, Ning Li, Shiru Le,
    Theoretical investigations of the effect of vacancies on the geometric and electronic structures of zinc sulfide,
    Physica B: Condensed Matter 407 (2012) 3888–3892 ( abstract )
  488. C.Y. Li, Z.H. Yu, T.Q. Lu, H.Z. Liu,
    Structural stability of intermetallic compound YCu studied by ab initio total energy calculation,
    Physica B: Condensed Matter 407 (2012) 3916–3919 ( abstract )
  489. Hanying Wang, Guozhang Wang, Xiumei Wei, Jie Cui,
    First-principles study of CaTiO3 oxygen-vacancies (0 0 1) surface,
    Physica B: Condensed Matter 407 (2012) 3970–3974 ( abstract )
  490. M.F. Yan, Y.Q. Wu, H.T. Chen, R.L. Liu, M. Zhang,
    The electronic structure and properties of Fe6(N1-xCx)2 carbonitrides by first-principles calculations,
    Physica B: Condensed Matter 407 (2012) 4104–4107 ( abstract )
  491. Song Chen, Kefeng Cai, Wenyu Zhao,
    The effect of Te doping on the electronic structure and thermoelectric properties of SnSe,
    Physica B: Condensed Matter 407 (2012) 4154–4159 ( abstract )
  492. M.S. Ali, A.K.M.A. Islam, M.M. Hossain, F. Parvin,
    Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1-xSixC2 (0≤x≤1): First principle study,
    Physica B: Condensed Matter 407 (2012) 4221–4228 ( abstract )
  493. Ying-Chun Ding, Min Chen, Meng-Heng Jiang, Xiu-Ying Gao,
    Elastic property and intrinsic hardness of novel superhard ternary nitrides (CSi2N4 and SiC2N4),
    Physica B: Condensed Matter 407 (2012) 4323–4332 ( abstract )
  494. Veera Krasnenko, Jaak Kikas, Mikhail G. Brik,
    Modification of the structural and electronic properties of graphene by the benzene molecule adsorption,
    Physica B: Condensed Matter 407 (2012) 4557–4561 ( abstract )
  495. Yingce Yan et al.,
    First-principle study of the electronic and optical properties of BInGaAs quaternary alloy lattice-matched to GaAs,
    Physica B: Condensed Matter 407 (2012) 4570–4573 ( abstract )
  496. Chao Zhang et al.,
    DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3,
    Physica B: Condensed Matter 407 (2012) 4649–4654 ( abstract )
  497. Wen-Ting Liu, Qi-Jun Liu, Zheng-Tang Liu,
    First-principles studies of structural, mechanical, electronic, optical properties and pressure-induced phase transition of CuInO2 polymorph,
    Physica B: Condensed Matter 407 (2012) 4665–4670 ( abstract )
  498. Hai-Hua Chen et al.,
    Structural and thermodynamic properties of WB at high pressure and high temperature,
    Physica B: Condensed Matter 407 (2012) 4760–4764 ( abstract )
  499. Jianping Long,
    First-principles investigations of the physical properties of RCd (R=Ce, La, Pr, Nd),
    Physica B: Condensed Matter 407 (2012) 4831–4836 ( abstract )
  500. Itai Panas,
    Superatom representation of high-TC superconductivity,
    Physica C: Superconductivity 480 (2012) 137–143 ( abstract )
  501. Yu-E Yang, Yu-Rong Yang, Xiao-Hong Yan,
    Universal optical properties of graphane nanoribbons: A first-principles study,
    Physica E: Low-dimensional Systems and Nanostructures 44 (2012) 1406–1409 ( abstract )
  502. Qing-Sheng Shao and Hui Zhao,
    First-Principles Studies on Magnetic Stability of SrC and BaC in Rocksalt, Zincblende, and Nickel Arsenide Phases Under Pressure,
    Journal of Superconductivity and Novel Magnetism 25 (2012) 2063–2067 ( abstract )
  503. Yi-Lin Lu and Hui Zhao,
    Effect of High Pressure on Magnetic Properties of C Doped Alkaline-Earth Oxides,
    Journal of Superconductivity and Novel Magnetism 25 (2012) 2437–2442 ( abstract )
  504. Yamilet Rodriguez-Lazcano et al.,
    Solid L-α-alanine: Spectroscopic properties and theoretical calculations,
    Journal of Quantitative Spectroscopy and Radiative Transfer 113 (2012) 1266–1275 ( abstract )
  505. Fangfei Li et al.,
    Elastic properties study of single crystal NH3 up to 26 GPa,
    Journal of Raman Spectroscopy 43 (2011) 526–531 ( abstract )
  506. 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 )
  507. 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 )
  508. T. Chihi, M. Fatmi, A. Bouhemadou,
    Structural, mechanical and electronic properties of transition metal hydrides MH2 (M = Ti, Zr, Hf, Sc, Y, La, V and Cr),
    Solid State Sciences 14 (2012) 583–586 ( abstract )
  509. L.N. Bai, B.J. Zheng, J.S. Lian, Q. Jiang,
    First-principles calculations of Cd-doped ZnO thin films deposited by pulse laser deposition,
    Solid State Sciences 14 (2012) 698–704 ( abstract )
  510. Dan Li, Xinghong Zhang, Zhenye Zhu, Huayu Zhang, Furi Ling,
    Ab initio calculations of structural, electronic, and optical properties of Cu2HgSnSe4,
    Solid State Sciences 14 (2012) 890–893 ( abstract )
  511. B. Ghebouli et al.,
    Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) under pressure effect,
    Solid State Sciences 14 (2012) 903–913 ( abstract )
  512. B. Winkler, A.G. Castellanos Guzman, L. Wiehl, L. Bayarjargal, V. Milman,
    Structure, elasticity, thermodynamics and high pressure behavior of ZnB4O7 and CdB4O7,
    Solid State Sciences 14 (2012) 1080–1085 ( abstract )
  513. Kai Feng et al.,
    Synthesis, structure, physical properties, and electronic structure of KGaSe2,
    Solid State Sciences 14 (2012) 1152–1156 ( abstract )
  514. K. Haddadi, A. Bouhemadou, F. Zerarga, S. Bin-Omran,
    First-principles investigation of the ternary scandium based inverse-perovskite carbides Sc3AC (A = Al, Ga, In and Tl),
    Solid State Sciences 14 (2012) 1175–1185 ( abstract )
  515. Songjie Chen et al.,
    Synthesis, crystal structure and characterization of a new compound, Li3NaBaB6O12,
    Solid State Sciences 14 (2012) 1186–1190 ( abstract )
  516. Zuocai Huang, Jing Feng, Wei Pan,
    Elastic properties of YAG: First-principles calculation and experimental investigation,
    Solid State Sciences 14 (2012) 1327–1332 ( abstract )
  517. V. Krasnenko, M.G. Brik,
    First-principles calculations of hydrostatic pressure effects on the structural, elastic and thermodynamic properties of cubic monocarbides XC (X = Ti, V, Cr, Nb, Mo, Hf),
    Solid State Sciences 14 (2012) 1431–1444 ( abstract )
  518. Cuilian Zhao et al.,
    Room-temperature ferromagnetism in silicon oxide/silicon nitride composite films,
    Solid State Sciences 14 (2012) 1454–1457 ( abstract )
  519. Y. Zhu et al.,
    Ge adsorption on Ag(111): A density-functional theory investigation,
    Solid State Sciences 14 (2012) 1480–1485 ( abstract )
  520. Sezgin Aydin, Mehmet Simsek,
    First-principles study of hypothetical boron crystals: Bn(n = 13, 14, 15),
    Solid State Sciences 14 (2012) 1636–1642 ( abstract )
  521. 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 )
  522. Murat Kurtoglu, Michael Naguib, Yury Gogotsi and Michel W. Barsoum,
    First principles study of two-dimensional early transition metal carbides,
    MRS Communications 2 (2012) 133–137 ( abstract )
  523. Rihong Cong et al.,
    Experimental and theoretical studies of second harmonic generation for Bi2O2[NO3(OH)],
    Materials Research Bulletin 47 (2012) 2573–2578 ( abstract )
  524. Lizhao Liu et al.,
    Amorphous structural models for graphene oxides,
    Carbon 50 (2012) 1690–1698 ( abstract )
  525. Peter W. Stephens et al.,
    Structure determination of the silver carboxylate dimer [Ag(O2C20H39)]2, silver arachidate, using powder X-ray diffraction methods,
    Powder Diffraction 27 (2012) 99–103 ( abstract )
  526. 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 )
  527. 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 )
  528. Yan Liu, Li Zhang, Guixiang Wang, Lianjun Wang and Xuedong Gong,
    High-pressure studies on azido-tetrazole chain-ring conversion in crystalline 2-azido-4,6-dichloro-1,3,5-triazine,
    Theoretical Chemistry Accounts 131 (2012) 1256 ( abstract )
  529. 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 )
  530. 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 )
  531. Laura Martel, Sylvian Cadars, Emmanuel Veron, Dominique Massiot, Michael Deschamps,
    Effects of the orientation of the 23Na-29Si dipolar vector on the dipolar mediated heteronuclear solid state NMR correlation spectrum of crystalline sodium silicates,
    Solid State Nuclear Magnetic Resonance 45-46 (2012) 1–10 ( abstract )
  532. 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 )
  533. David C. Apperley, A. Fraser Markwell, Robin K. Harris, Paul Hodgkinson,
    NMR characterisation of structure in solvates and polymorphs of formoterol fumarate,
    Magnetic Resonance in Chemistry 50 (2012) 680–690 ( abstract )
  534. 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 )
  535. Tian Meng-kui, Shangguan Wen-feng,
    Photocatalytical water decomposition on visible light-driven solid-solution compounds K4Ce2Ta10-xNbxO30 (x = 0-10),
    Materials Chemistry and Physics 131 (2012) 569–574 ( abstract )
  536. 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 )
  537. 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 )
  538. 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 )
  539. M.G. Brik, V. Nagirnyi, M. Kirm,
    Ab-initio studies of the electronic and optical properties of ZnWO4 and CdWO4 single crystals,
    Materials Chemistry and Physics 134 (2012) 1113–1120 ( abstract )
  540. Hui-Yuan Wang et al.,
    Heterogeneous nucleation of Mg2Si on Sr11Sb10 nucleus in Mg-x(3.5, 5 wt.%)Si-1Al alloys,
    Materials Chemistry and Physics 135 (2012) 358–364 ( abstract )
  541. M.G. Brik, G.A. Kumar, D.K. Sardar,
    Ab initio, crystal field and experimental spectroscopic studies of pure and Ni2+-doped KZnF3 crystals,
    Materials Chemistry and Physics 136 (2012) 90–102 ( abstract )
  542. F. Zeng et al.,
    Electronic structure and magnetism of Fe-doped LiNbO3,
    Materials Chemistry and Physics 136 (2012) 783–788 ( abstract )
  543. Yongjun Zhou et al.,
    The Interaction of Noble Metal With LaxSrxMnO3 (001) Surface and Catalytic Role for Oxygen Adsorption: A Density Functional Theory Study,
    Fuel Cells 12 (2012) 1048–1055 ( abstract )
  544. 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 )
  545. 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 )
  546. Gaofeng Zhao et al.,
    Boron nitride substrate-induced reversible hydrogen storage in bilayer solid matrix via interlayer spacing,
    International Journal of Hydrogen Energy 37 (2012) 9677–9687 ( abstract )
  547. Yuan Xu, Shang-Peng Gao,
    Band gap of C3N4 in the GW approximation,
    International Journal of Hydrogen Energy 37 (2012) 11072–11080 ( abstract )
  548. He Yu, Shicheng Yan, Zhaosheng Li, Tao Yu, Zhigang Zou,
    Efficient visible-light-driven photocatalytic H2 production over Cr/N-codoped SrTiO3,
    International Journal of Hydrogen Energy 37 (2012) 12120–12127 ( abstract )
  549. L.W. Huang, O. Elkedim, M. Nowak, R. Chassagnon, M. Jurczyk,
    Mg2-xTixNi (x = 0, 0.5) alloys prepared by mechanical alloying for electrochemical hydrogen storage: Experiments and first-principles calculations,
    International Journal of Hydrogen Energy 37 (2012) 14248–14256 ( abstract )
  550. I. E. Gabis et al.,
    Ultraviolet activation of thermal decomposition of α-alane,
    International Journal of Hydrogen Energy 37 (2012) 14405–14412 ( abstract )
  551. Chaoquan Hu, Siu-Wa Ting, Kwong-Yu Chan, Wei Huang,
    Reaction pathways derived from DFT for understanding catalytic decomposition of formic acid into hydrogen on noble metals,
    International Journal of Hydrogen Energy 37 (2012) 15956–15965 ( abstract )
  552. Sang Hyeon Kim et al.,
    Photophysical and photocatalytic water splitting performance of stibiotantalite type-structure compounds, SbMO4 (M = Nb, Ta),
    International Journal of Hydrogen Energy 37 (2012) 16895–16902 ( abstract )
  553. Jian-Ping Zou et al.,
    Preparation and photocatalytic activities of two new Zn-doped SrTiO3 and BaTiO3 photocatalysts for hydrogen production from water without cocatalysts loading,
    International Journal of Hydrogen Energy 37 (2012) 17068–17077 ( abstract )
  554. 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 )
  555. Mikhail G. Brik and Alok M. Srivastava,
    Ab Initio Studies of the Structural, Electronic, and Optical Properties of K2SiF6 Single Crystals at Ambient and Elevated Hydrostatic Pressure,
    Journal of The Electrochemical Society 159 (2012) J212–J216 ( abstract )
  556. T. Chihi, M. Fatmi,
    Theoretical prediction of the structural, elastic, electronic and thermodynamic properties of V3M (M = Si, Ge and Sn) compounds,
    Superlattices and Microstructures 52 (2012) 697–703 ( abstract )
  557. Su-Qin Zhou, Xue-Hai Ju, Xu Gu, Feng-Qi Zhao and Jian-Hua Yi,
    Adsorption of 2,4,6-trinitrotoluene on Al(111) ultrathin film: periodic DFT calculations,
    Structural Chemistry 23 (2012) 921–930 ( abstract )
  558. Yan Liu, Hongchen Du, Guixiang Wang, Xuedong Gong and Lianjun Wang,
    Comparative theoretical studies of high pressure effect on polymorph I of 2,2',4,4',6,6'-hexanitroazobenzene crystal,
    Structural Chemistry 23 (2012) 1631–1642 ( abstract )
  559. Li Xia Zhang, A Qing Chen and QingYi Shao,
    Effects of boron/phosphorus co-doping in metallic single-walled carbon nanotubes,
    Physica Scripta 85 (2012) 045701 ( abstract )
  560. X W Sun, Z J Liu, T Song, W L Quan and Q F Chen,
    The thermodynamic properties of cubic fluorite-type MgF2: first-principles prediction,
    Physica Scripta 85 (2012) 065707 ( abstract )
  561. B Zhong, L Song, X X Huang, L Xia and G Wen,
    First-principles investigation of ammonia borane for hydrogen storage,
    Physica Scripta 86 (2012) 015606 ( abstract )
  562. A S Gruia, C N Avram, N M Avram and M G Brik,
    Ab initio calculations of the structural, electronic and elastic properties of K3CrF6,
    Physica Scripta T149 (2012) 014065 ( abstract )
  563. 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 )
  564. Chuan-Hui Zhang, Qiong Ran, Jiang Shen,
    Structural stability of silicene-like nanotubes,
    Computer Physics Communications 183 (2012) 30–33 ( abstract )
  565. A. Gray et al.,
    Mapping application performance to HPC architecture,
    Computer Physics Communications 183 (2012) 520–529 ( abstract )
  566. Aslihan Sumer, A. Erhan Aksoylu,
    Effect of Platinum Incorporation on the Energetics and Oxygen Chemisorption Properties of the Ni(111) Surface,
    ChemCatChem 4 (2012) 2005–2012 ( abstract )
  567. Wei Li Cheah and Michael W. Finnis,
    Structure of multilayer ZrO2/SrTiO3,
    Journal of Materials Science 47 (2012) 1631–1640 ( abstract )
  568. 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 )
  569. Min Teng, Hongzhi Fu, Jianwu Feng, WenFang Liu and Gao Tao,
    Ab initio calculations of the thermodynamics and phase diagram of ScSb,
    Journal of Materials Science 47 (2012) 6673–6678 ( abstract )
  570. 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 )
  571. Z. Q. Yang et al.,
    Role of crystal defects on brittleness of C15 Cr2Nb Laves phase,
    Acta Materialia 60 (2012) 2637–2646 ( abstract )
  572. Jing Feng et al.,
    Anisotropic elastic and thermal properties of the double perovskite slab-rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure,
    Acta Materialia 60 (2012) 3380–3392 ( abstract )
  573. Jacco van de Streek,
    Reinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate,
    Acta Crystallographica C 68 (2012) o369–o372 ( abstract )
  574. Xiaoguang Wang, Jing Liu, Liangming Peng,
    Effects of surface structure and Ag-Sb nanodots on electronic properties of PbTe (1 0 0) facets from first-principles calculations,
    Scripta Materialia 67 (2012) 17–20 ( abstract )
  575. Hongzhi Luo et al.,
    Magnetic instability in Mn2NiSb,
    Scripta Materialia 67 (2012) 787–790 ( abstract )
  576. A. Yangthaisong,
    Electronic and Lattice Vibrational Properties of Cubic SrHfO3 from First-Principles Calculations,
    Journal of Electronic Materials 41 (2012) 535–539 ( abstract )
  577. 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 )
  578. 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 )
  579. Shili Shu et al.,
    Study of effect of Mn addition on the mechanical properties of Ti2AlC/TiAl composites through first principles study and experimental investigation,
    Intermetallics 28 (2012) 65–70 ( abstract )
  580. Ye Dai, Jiahao Li, Baixin Liu,
    First-principles molecular dynamics simulations to study the crystal-to-amorphous transition in the Mg-Zn system,
    Intermetallics 29 (2012) 75–79 ( abstract )
  581. Y. Yamabe-Mitara, T. Hara, M.J. Phasha, P.E. Ngoepe, H.K. Chikwanda,
    Phase transformation and crystal structure of IrTi,
    Intermetallics 31 (2012) 26–33 ( abstract )
  582. X. Bai, J.H. Li, Y. Dai, B.X. Liu,
    Structural and elastic properties of Pd-Zr compounds studied by ab initio calculation,
    Intermetallics 31 (2012) 79–87 ( abstract )
  583. J. L. Cui et al.,
    Microstructure modulation responsible for the improvement in thermoelectric property of a wide-gap AgIn5Se8 semiconductor,
    Intermetallics 31 (2012) 217–224 ( abstract )
  584. Yong Liu et al.,
    First-principles investigation of structural and electronic properties of MgCu2 Laves phase under pressure,
    Intermetallics 31 (2012) 257–263 ( abstract )
  585. 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 )
  586. 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 )
  587. 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 )
  588. Bo-Ting Liou and Yen-Kuang Kuo,
    Effect of biaxial strain on the band gap of wurtzite AlxGa1-xN,
    Applied Physics A 106 (2012) 1013–1016 ( abstract )
  589. 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 )
  590. S. Derenne et al.,
    New insights into the structure and chemistry of Titan’s tholins via13C and 15N solid state nuclear magnetic resonance spectroscopy,
    Icarus 221 (2012) 844–853 ( abstract )
  591. 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 )
  592. 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 )
  593. 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 )
  594. 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 )
  595. Hongzhi Luo et al.,
    Half-metallicity in Fe-based Heusler alloys Fe2TiZ (Z = Ga, Ge, As, In, Sn and Sb),
    Journal of Magnetism and Magnetic Materials 324 (2012) 3295–3299 ( abstract )
  596. 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 )
  597. 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 )
  598. 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 )
  599. 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 )
  600. 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 )
  601. 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 )
  602. S. Sahin, Y.O. Ciftci, K. Colakoglu, N. Korozlu,
    First principles studies of elastic, electronic and optical properties of chalcopyrite semiconductor ZnSnP2,
    Journal of Alloys and Compounds 529 (2012) 1–7 ( abstract )
  603. Y.B. Li et al.,
    Electronic structure and impurity states of S-doped cBN: A first-principle study,
    Journal of Alloys and Compounds 531 (2012) 82–85 ( abstract )
  604. L.W. Huang, O. Elkedim, X. Li,
    First principles investigation of scandium-based borohydride NaSc(BH4)4,
    Journal of Alloys and Compounds 536 (2012) S546–S549 ( abstract )
  605. Zuocai Huang, Lei Zhang, Jing Feng, Xiaojin Cui, Wei Pan,
    Electronic, elastic and optical properties of zircon GdVO4 investigated from experiments and LSDA + U,
    Journal of Alloys and Compounds 538 (2012) 56–60 ( abstract )
  606. J. Zhang, Y.N. Huang, C. Mao, P. Peng,
    Synergistic effect of Ti and F co-doping on dehydrogenation properties of MgH2 from first-principles calculations,
    Journal of Alloys and Compounds 538 (2012) 205–211 ( abstract )
  607. Peixin Zhang et al.,
    First-principles study on the electronic structure of a LiFePO4 (0 1 0) surface adsorbed with carbon,
    Journal of Alloys and Compounds 540 (2012) 121–126 ( abstract )
  608. Y. Medkour, A. Roumili, D. Maouche, A. Saoudi, L. Louail,
    Systematic study of the elastic properties of Mn3AC antiperovskite with A = Zn, Al, Ga, In, Tl, Ge and Sn,
    Journal of Alloys and Compounds 541 (2012) 75–78 ( abstract )
  609. Hiroshi Yamawaki, Hiroshi Fujihisa, Yoshito Gotoh, Satoshi Nakano,
    Formation of LiBH4 hydrate with dihydrogen bonding,
    Journal of Alloys and Compounds 541 (2012) 111–114 ( abstract )
  610. Liang Wu et al.,
    First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped,
    Journal of Alloys and Compounds 541 (2012) 250–255 ( abstract )
  611. Yongzhong Zhan, Mingjun Pang, Haizhou Wang, Yong Du,
    The structural, electronic, elastic and optical properties of AlCu(Se1-xTex)2 compounds from first-principle calculations,
    Current Applied Physics 12 (2012) 373–379 ( abstract )
  612. 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 )
  613. 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 )
  614. 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 )
  615. N. Phaisangittisakul, K. Paiboon, T. Bovornratanaraks and U. Pinsook,
    Stable structures and electronic properties of 6-atom noble metal clusters using density functional theory,
    Journal of Nanoparticle Research 14 (2012) 1020 ( abstract )
  616. Yanlu Li, Xian Zhao, Xiufeng Cheng and Weiliu Fan,
    Theoretic insights into the Ag doping in monolayer and bilayer ZnO armchair nanoribbons: edge effect and position-dependent properties,
    Journal of Nanoparticle Research 14 (2012) 1146 ( abstract )
  617. Jieqiong Zeng and Hong Yu,
    A First-Principle Study of B- and P-Doped Silicon Quantum Dots,
    Journal of Nanomaterials (2012) 147169 ( abstract )
  618. J. Robertson, R. Gillen, S.J. Clark,
    Advances in understanding of transparent conducting oxides,
    Thin Solid Films 520 (2012) 3714–3720 ( abstract )
  619. Guanglei Zhang et al.,
    Ab initio investigation on a promising transparent conductive oxide, Nb:SnO2,
    Thin Solid Films 520 (2012) 5965–5970 ( abstract )
  620. Z.J. Yang et al.,
    Elastic and electronic properties of fluorite RuO2 from first principle,
    Condensed Matter Physics 15 (2012) 13603 ( abstract )
  621. 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 )
  622. 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 )
  623. Baodan Liu et al.,
    Microstructure and cathodoluminescence study of GaN nanowires without/with P-doping,
    Crystal Research and Technology 47 (2012) 207–212 ( abstract )
  624. 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 )
  625. M.F.M. Taib, M.K. Yaakob, O.H. Hassan, M.Z.A. Yahya,
    First principles calculation on elastic, electronic and optical properties of new cubic (Pm3m) Pb-free perovskite oxide of SnZrO3,
    IEEE Symposium on Business, Engineering and Industrial Applications (2012) 13–17 ( abstract )
  626. Bo-Ting Liou, Bang-Yenn Wu and Yen-Kuang Kuo,
    Biaxial strain effects on the electronic band structure of wurtzite InxGa1-xN alloys using first-principles calculations,
    Proc. SPIE 8255 (2012) 825520 ( abstract )
  627. 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 )
  628. 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 )
  629. Abdolali Alemi, Zahra Hosseinpour, Mahboubeh Dolatyari, Akbar Bakhtiari,
    Boehmite (γ-AlOOH) nanoparticles: Hydrothermal synthesis, characterization, pH-controlled morphologies, optical properties, and DFT calculations,
    physica status solidi (b) 249 (2012) 1264–1270 ( abstract )
  630. Luis G. Rosa et al.,
    Approaching an organic semimetal: Electron pockets at the Fermi level for a p-benzoquinonemonoimine zwitterion,
    physica status solidi (b) 249 (2012) 1571–1576 ( abstract )
  631. Sezgin Aydin, Mehmet Simsek,
    Pressure-dependent properties of a multifunctional material: Lithium platinum boride (LiPt3B),
    physica status solidi (b) 249 (2012) 1744–1755 ( abstract )
  632. Alexander V. Kolobov, Paul Fons, Junji Tominaga,
    p-Type conductivity of GeTe: The role of lone-pair electrons,
    physica status solidi (b) 249 (2012) 1902–1906 ( abstract )
  633. Rebecca Varns, Paul Strange,
    Super-atom properties of 13 atom clusters of group 13 elements,
    physica status solidi (b) 249 (2012) 2179–2189 ( abstract )
  634. Dan Li, Furi Ling, Xinghong Zhang, Zhenye Zhu,
    Theoretical studies of the structural, electronic, and optical properties of Cu2HgGeS4,
    physica status solidi (b) 249 (2012) 2202–2206 ( abstract )
  635. Lu Wang et al.,
    Rare earth 4f hybridization with the GaN valence band,
    Semiconductor Science and Technology 27 (2012) 115017 ( abstract )
  636. 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 )
  637. 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 )
  638. Hiroki Taniguchi, Hwee Ping Soon, Hiroki Moriwake, Yue Jin Shan and Mitsuru Itoh,
    Effect of Ca-Substitution on CdTiO3 Studied by Raman Scattering and First Principles Calculations,
    Ferroelectrics 426 (2012) 268–273 ( abstract )
  639. M. Calvino et al.,
    A Density Functional Theory study of the chemical surface modification of β-SiC nanopores,
    Materials Science and Engineering: B 177 (2012) 1482–1486 ( abstract )
  640. Shan Jin et al.,
    Thermodynamic study and re-assessment of the Ge-Ni system,
    Calphad 38 (2012) 23–34 ( abstract )
  641. Wenjuan Xiang, Jing Liu, Ming Chang, Chuguang Zheng,
    The adsorption mechanism of elemental mercury on CuO (1 1 0) surface,
    Chemical Engineering Journal 200–202 (2012) 91–96 ( abstract )
  642. Liming Sun et al.,
    Role of passivated N-F pairs in enhancing photoactivity of ZnWO4 (0 1 0) surface: Emphasis on correlation between codoping forms and compensation mechanisms,
    Chemical Engineering Journal 21112 (2012) 168–178 ( abstract )
  643. 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 )
  644. Thu Huong Ngo et al.,
    Emission characteristics of SPAN-80 activated ZnS nanocolloids,
    Journal of Luminescence 132 (2012) 2135–2142 ( abstract )
  645. M. G. Brik et al.,
    Comparative first-principle analysis of un-doped and V3+-doped α-ZnAl2S4 spinel,
    Journal of Luminescence 132 (2012) 2489–24944 ( abstract )
  646. 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 )
  647. Minoru Osada, Takayoshi Sasaki, Kanta Ono,
    Nano-Materials Design for High-TC Ferromagnets of Ti1-xCoxO2 Nanosheets,
    International Journal of Applied Ceramic Technology 9 (2012) 936–941 ( abstract )
  648. Li You, Xiping Song,
    First principles study of low Young's modulus Ti-Nb-Zr alloy system,
    Materials Letters 80 (2012) 165–167 ( abstract )
  649. L.X. Jia, Y.X. Wang, X.D. Ou, L.Q. Shi, W. Ding,
    Decohesion of Ti3SiC2 induced by He impurities,
    Materials Letters 83 (2012) 23–26 ( abstract )
  650. Alexander V. Kolobov, Paul Fons, Milos Krbal, Junji Tominaga,
    Athermal component of amorphisation in phase-change alloys and chalcogenide glasses,
    Journal of Non-Crystalline Solids 358 (2012) 2398–2401 ( abstract )
  651. Yuan Wen, Chunqiang Zhuang, Xue Jiang, Jijun Zhao, Xin Jiang,
    Searching superhard cubic phases in ternary B-C-N phase diagram using first-principles calculations,
    Diamond and Related Materials 27-28 (2012) 14–187 ( abstract )
  652. Hui Yan, Wen-Hui Fan, Zhuan-Ping Zheng,
    Investigation on terahertz vibrational modes of crystalline benzoic acid,
    Optics Communications 285 (2012) 1593–1598 ( abstract )
  653. 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 )
  654. Hai-Yan Wang, Qian-Ku Hu, Chang-Yun Li, You-Chao Wang and Guo-Fa Mi,
    Phase transition, elastic, and thermodynamic properties of NaF under high pressure,
    Phase Transitions 85 (2012) 409–418 ( abstract )
  655. Qingyu Hou et al.,
    The effect of high N-doped anatase TiO2 on the band gap narrowing and redshift by first-principles,
    Modern Physics Letters B 26 (2012) 1250179 ( abstract )
  656. S. Erden Gulebaglan,
    The composition effect on the bowing parameter in the cubic TlxAl1-xAs,
    Modern Physics Letters B 26 (2012) 1250199 ( abstract )
  657. Xiao-Xiao Sun, Zhi-Ru Ren, Dao-Guang Wang,
    Structural transitions of BiI3 under pressure,
    Modern Physics Letters B 26 (2012) 1250217 ( abstract )
  658. C. Y. Li, Z. H. Yu, T. Q. Lu,
    Ab initio study of structural properties of intermetallic compounds PtX (X = Si, Ge, Sn and Pb) under high pressure,
    International journal of modern physics b 26 (2012) 1250127 ( abstract )
  659. Z. H. Yu, C. Y. Li, H. Z. Liu,
    First-principles study of structural and electronic properties of SrLiSb under high pressure,
    International journal of modern physics b 26 (2012) 1250151 ( abstract )
  660. Shao-Lin Wu et al.,
    Effect of synthetic conditions on the structures and properties of metal complexes with chelidamic acid and 4,4'-bipyridyl,
    Polyhedron 48 (2012) 58–67 ( abstract )
  661. James R. Rustad,
    Density functional calculations of the enthalpies of formation of rare-earth orthophosphates,
    American Mineralogist 97 (2012) 791–799 ( abstract )
  662. Yuki Nakamoto, Masafumi Sakata, Hiroshi Fujihisa, Katsuya Shimizu, and Kiyoshi Deguchi,
    Crystal Structure of High-Pressure Phases V and VI of Potassium Dihydrogen Phosphate,
    Journal Of The Physical Society Of Japan 81 (2012) 064706 ( abstract )
  663. Takayuki Semoto, Yuta Tsuji, Kazunari Yoshizawa,
    Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin: Effects of Surface Water,
    Bulletin of the Chemical Society of Japan 85 (2012) 672–678 ( abstract )
  664. Paul Plachinda, David Evans, Raj Solanki,
    Thermal Conductivity of Graphene Nanoribbons: Effect of the Edges and Ribbon Width,
    Journal of Heat Transfer 134 (2012) 122401 ( abstract )
  665. Zi-Jiang Liu et al.,
    High-pressure physical properties of magnesium silicate post-perovskite from ab initio calculations,
    Bulletin of Materials Science 35 (2012) 665–672 ( abstract )
  666. Yong-jun Xian, Shu-ming Wen, Xiu-ming Chen, Jiu-shuai Deng, Jian Liu,
    Effect of lattice defects on the electronic structures and floatability of pyrites,
    International Journal of Minerals, Metallurgy, and Materials 19 (2012) 1069–1076 ( abstract )
  667. Jian Cao et al.,
    Synthesis, crystal structure and properties of a new strontium cadmium diborate,
    Inorganica Chimica Acta 392 (2012) 459–464 ( abstract )
  668. 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 )
  669. Feiwu Zhang, Kate Wright,
    Lithium defects and diffusivity in forsterite,
    Geochimica et Cosmochimica Acta 91 (2012) 32–39 ( abstract )
  670. Jiang Xu, Daohui Lai, Jiadi Wu, Zonghan Xie, Paul Munroe,
    Enhanced corrosion-resistance in nanocrystalline MoSi2 films enabled by Cr additions,
    Surface and Coatings Technology 206 (2012) 4947–4951 ( abstract )
  671. 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 )
  672. Ke Liu, Xiao-Lin Zhou, Hai-Hua Chen, Lai-Yu Lu,
    Phase transition and thermodynamic properties of TiN under pressure via first-principles calculations,
    Journal of Thermal Analysis and Calorimetry 110 (2012) 973–978 ( abstract )
  673. Wei Wang, Nan Chun Chen, Quan Hong Li, Xin Tang,
    CASTEP Calculation of Surface Property of Mullite Composites and Analysis of Crystal Growth Habit,
    Advanced Materials Research 412 (2012) 432–435 ( abstract )
  674. M.F.M. Taib, M.K. Yaakob, Amreesh Chandra, A.K. Arof, M.Z.A. Yahya,
    Effect of Pressure on Structural, Electronic and Elastic Properties of Cubic (Pm3m) SnTiO3 Using First Principle Calculation,
    Advanced Materials Research 501 (2012) 342–346 ( abstract )
  675. Muhamad Kamil Yaakob, Mohamad Faris M. Taib, Muhd Zu Azhan Yahya,
    First Principle Study of Dynamical Properties of a New Perovskite Material Based on GeTiO3,
    Advanced Materials Research 501 (2012) 352–356 ( abstract )
  676. Ai Qing Wu, Qing Gong Song, Li Yang,
    First-Principles Study on Al or/and P Doped SiC Nanotubes,
    Advanced Materials Research 510 (2012) 747–752 ( abstract )
  677. Ya Ping Li, Ping Qian, Li Jun Bai, Jin Chun Li, Jiang Shen,
    First-Principles Investigation of ThO2,
    Advanced Materials Research 535-537 (2012) 2531–2534 ( abstract )
  678. Ai Min Hao, Xiao Cui Yang, Li Xin Zhang, Qi Zhou Zhang,
    First-Principles Investigations on Electronic, Elastic and Thermodynamic Properties of VN under High Pressure,
    Advanced Materials Research 550-553 (2012) 2805–2809 ( abstract )
  679. He Lin, Shun Guan Zhu, Lin Zhang, Xin Hua Peng, Hong Zhen Li,
    First Principles Investigations on the Supramolecular Structure of 1,5-Diaminotetrazole,
    Advanced Materials Research 554-556 (2012) 65–69 ( abstract )
  680. Hui Yu Yan, Yan Rui Guo, Qing Gong Song,
    The Structures and Electronic Properties of Composite Material (LaxAl1-x)2O3 from First-Principles Study,
    Advanced Materials Research 583 (2012) 158–161 ( abstract )
  681. Fan Jun Zeng, Qing Lin Xia,
    Compare Study of Electronic Structure, Chemical Bonding and Elastic Properties of Ti3AC2 (A=Al, Si, Sn) by First-Principles,
    Advanced Materials Research 624 (2012) 117–121 ( abstract )
  682. Fan Jun Zeng, Qing Lin Xia,
    First-Principles Study of Electronic Structure and Elastic Properties of Si Doping Ti3Al1-xSixC2 Solid Solutions,
    Advanced Materials Research 624 (2012) 122–126 ( abstract )
  683. Yan Yuan Liang, Da Ming Chen, Jiang Feng Tong,
    CASTEP Calculation of Surface Energy of α-Al2O3,
    Key Engineering Materials 512–515 (2012) 490–493 ( abstract )
  684. Qing Lin Xia et al.,
    First Principles Investigation of Electronic Structure, Chemical Bonding, Elastic and Optical Properties of Novel Rhenium Nitrides,
    Key Engineering Materials 512–515 (2012) 883–889 ( abstract )
  685. J. Feng, Z.C. Huang, R. Zhou, W. Pan,
    Anisotropic Mechanical and Thermal Properties of Nd2SrAl2O7,
    Key Engineering Materials 512–515 (2012) 975–979 ( abstract )
  686. Zi Nan Zhang et al.,
    Density-Functional Studies of Cr Adsorbed on Polar ZnO Surfaces,
    Key Engineering Materials 512–515 (2012) 1253–1256 ( abstract )
  687. Xing Gao et al.,
    Study on Electronic Properties of ZnO Doped with Cr, Mn and Co by First Principles,
    Key Engineering Materials 512–515 (2012) 1257–1262 ( abstract )
  688. Wen Ting Liu, Yuan Yuan Luo, Zheng Tang Liu, Zhi Min Wei,
    Density Functional Theory Study of P-Type Transparent Conducting 2H-CuAlO2 Oxide,
    Applied Mechanics and Materials 252 (2012) 263–266 ( abstract )
  689. Joydeep Pal, Geoffrey Tse, Vesel Haxha, Max A. Migliorato and Stanko Tomic,
    Importance of non linear piezoelectric effect in Wurtzite III-N semiconductors,
    Optical and Quantum Electronics 44 (2012) 195–203 ( abstract )
  690. Yujie Du, Benkang Chang, Xiaoqian Fu, Xiaohui Wang, Meishan Wang,
    Electronic structure and optical properties of zinc-blende GaN,
    Optik - International Journal for Light and Electron Optics 123 (2012) 2208–2212 ( abstract )
  691. 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 )
  692. 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 )
  693. Yongjun Zhou et al.,
    Oxygen adsorption on the Ag/La1-xSrxMnO3(0 0 1) catalysts surfaces: A first-principles study,
    Journal of Power Sources 209 (2012) 158–162 ( abstract )
  694. Hsuan-Chung Wu, Sheng-Hong Li, and Syuan-Wei Lin,
    Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations,
    International Journal of Photoenergy (2012) 823498 ( abstract )
  695. 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 )
  696. C. L. Zhang et al.,
    First principles study on mechanical properties of Mg-MgCd interface micro-zone,
    Molecular Simulation 38 (2012) 200–203 ( abstract )
  697. Jian-Ping Zou et al.,
    Syntheses, crystal structures, and optical properties of a series of transition metal coordination polymers with chelidamic acid and 4,4'-bipyridine,
    Journal of Coordination Chemistry 65 (2012) 2877–2892 ( abstract )
  698. Sezgin Aydin, Yasemin Oztekin Ciftci and Aynur Tatar,
    Superhard transition metal tetranitrides: XN4 (X = Re, Os, W),
    Journal of Materials Research 27 (2012) 1705–1715 ( abstract )
  699. Hongcun Zhai, Xiaofeng Li, Junyi Du,
    First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure,
    Materials Transactions 53 (2012) 1247–1251 ( abstract )
  700. Tokuteru Uesugi, Kenji Higashi,
    Segregation of Alkali and Alkaline Earth Metals at Σ11(113)[110] Grain Boundary in Aluminum from First-Principles Calculations,
    Materials Transactions 53 (2012) 1699–1705 ( abstract )
  701. Min Li, Junying Zhang, Yue Zhang,
    Electronic structure and photocatalytic activity of N/Mo doped anatase TiO2,
    Catalysis Communications 29 (2012) 175–179 ( abstract )
  702. 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 )
  703. R. Thapa, S. Maiti, T.H. Rana, U.N. Maiti, K.K. Chattopadhyay,
    Anatase TiO2 nanoparticles synthesis via simple hydrothermal route: Degradation of Orange II, Methyl Orange and Rhodamine B,
    Journal of Molecular Catalysis A: Chemical 363 (2012) 223–229 ( abstract )
  704. Wei Teng, Xinyong Li, Qidong Zhao, Jijun Zhao, Dongke Zhang,
    In situ capture of active species and oxidation mechanism of RhB and MB dyes over sunlight-driven Ag/Ag3PO4 plasmonic nanocatalyst,
    Applied Catalysis B: Environmental 125 (2012) 538–545 ( abstract )
  705. 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 )
  706. Qiang Tan et al.,
    Highly efficient and stable nonplatinum anode catalyst with Au@Pd core-shell nanostructures for methanol electrooxidation,
    Journal of Catalysis 295 (2012) 217–222 ( abstract )
  707. Alnald Javier, Youn-Geun Kim, Jack Hess Baricuatro, Perla B. Balbuena, Manuel P. Soriaga,
    The Structure of Benzoquinone Chemisorbed on Pd(111): Simulation of EC-STM Images and HREELS Spectra by Density Functional Theory,
    Electrocatalysis 3 (2012) 353–359 ( abstract )
  708. 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 )
  709. Z.J. Yang, J. Li, R.F. Linghu, X.L. Cheng, X.D. Yang,
    Optical and electronic properties of RuO2 from first principles,
    Canadian Journal of Physics 90 (2012) 441–448 ( abstract )
  710. Brett C. Feland, Guy M. Bernard, Roderick E. Wasylishen,
    A solid-state NMR investigation of the colossal expansion material, Ag3Co(CN)6,
    Canadian Journal of Chemistry 90 (2012) 891–901 ( abstract )
  711. Xiaoyong Xu et al.,
    Defect-origin and stability of visible emission in ZnO nanopillars,
    Functional Materials Letters 5 (2012) 1240001 ( abstract )
  712. Joydeep Pal, Geoffrey Tse, Vesel Haxha, Max A Migliorato and Stanko Tomic,
    Strain dependence of internal displacement and effective charge in wurtzite III-N semiconductors,
    Journal of Physics: Conference Series 367 (2012) 012006 ( abstract )
  713. K Evans et al.,
    Reduced density function analysis of titanium dioxide doped tantalum pentoxide,
    Journal of Physics: Conference Series 371 (2012) 012058 ( abstract )
  714. T P Hardcastle, R M D Brydson1, K J T Livi, C R Seabourne and A J Scott,
    Ab-initio modelling, polarity and energetics of clean rutile surfaces in vacuum and comparison with water environment,
    Journal of Physics: Conference Series 371 (2012) 012059 ( abstract )
  715. R J Nicholls et al.,
    Low-loss EELS of 2D boron nitride,
    Journal of Physics: Conference Series 371 (2012) 012060 ( abstract )
  716. C R Seabourne, R Brydson, M I Heggie, C D Latham and A J Scott,
    Electron microscopy of nuclear graphite: A modelling approach,
    Journal of Physics: Conference Series 371 (2012) 012061 ( abstract )
  717. R J Nicholls, A J Morris, C J Pickard and J R Yates,
    OptaDOS - a new tool for EELS calculations,
    Journal of Physics: Conference Series 371 (2012) 012062 ( abstract )
  718. N Yedukondalu and G Vaitheeswaran,
    Vibrational properties of BaClF, BaBrF and BaIF under high pressure,
    Journal of Physics: Conference Series 387 (2012) 012070 ( abstract )
  719. G. J. Ackland,
    Temperature dependence in interatomic potentials and an improved potential for Ti,
    Journal of Physics: Conference Series 402 (2012) 012001 ( abstract )
  720. Liyun Tian et al.,
    Effect of iron on high pressure elasticity of hydrous wadsleyite and ringwoodite by first-principles simulation,
    High Pressure Research 32 (2012) 385–395 ( abstract )
  721. 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 )
  722. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian and Wei Zeng,
    First-Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Tetragonal HfSiO4,
    Brazilian Journal of Physics 42 (2012) 20–27 ( abstract )
  723. Guoying Zhang, Zhicheng Luo, Hui Zhang, Ran Chu,
    Ignition-proof mechanism of magnesium alloy added with rare earth La from first-principle study,
    Journal of Rare Earths 30 (2012) 573–578 ( abstract )
  724. XueMei Ren, ShiTong Yang, XiaoLi Tan, ChangLun Chen and XiangKe Wang,
    Investigation of radionuclide 60Co(II) binding to TiO2 by batch technique, surface complexation model and DFT calculations,
    Science China Chemistry 55 (2012) 1752–1759 ( abstract )
  725. Le Wang et al.,
    Effect of surface passivation on optical and electronic properties of ultrathin silicon nanosheets,
    Science China Information Sciences 55 (2012) 1469–1474 ( abstract )
  726. 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 )
  727. Sun Hong-Guo, Zhou Zhong-Xiang, Yuan Cheng-Xun, Yang Wen-Long and Wang He,
    Structural, Electronic and Optical Properties of KTa0.5Nb0.5O3 Surface: A First-Principles Study,
    Chinese Physics Letters 29 (2012) 017303 ( abstract )
  728. Dou Yan-Kun et al.,
    First Principle Study of the Electronic Properties of 3C-SiC Doped with Different Amounts of Ni,
    Chinese Physics Letters 29 (2012) 077701 ( abstract )
  729. Bai Li-Na, Sun Hai-Ming, Lian Jian-She and Jiang Qing,
    Tunable UV Absorption and Mobility of Yttrium-Doped ZnO using First-Principles Calculations,
    Chinese Physics Letters 29 (2012) 117101 ( abstract )
  730. 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 )
  731. 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 )
  732. 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 )
  733. Yang Ze-Jin, Guo Yun-Dong, Linghu Rong-Feng, Cheng Xin-Lu and Yang Xiang-Dong,
    First-principles investigation on the elastic stability and thermodynamic properties of Ti2SC,
    Chinese Physics B 21 (2012) 056301 ( abstract )
  734. Zhai Hong-Cun, Li Xiao-Feng, Du Jun-Yi and Ji Guang-Fu,
    First-principles study of mechanical stability and thermal properties of MNNi3 (M = Zn, Mg, Al) under pressure,
    Chinese Physics B 21 (2012) 057102 ( abstract )
  735. Wang Guan-Yu, Zhang He-Ming, Gao Xiang, Wang Bin and Zhou Chun-Yu,
    A k.p analytical model for valence band of biaxial strained Ge on (001) Si1-xGex,
    Chinese Physics B 21 (2012) 057103 ( abstract )
  736. Tan Chang-Long, Tian Xiao-Hua and Cai Wei,
    The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys: A first-principles study,
    Chinese Physics B 21 (2012) 057105 ( abstract )
  737. Li Min, Zhang Jun-Ying, Zhang Yue and Wang Tian-Min,
    A density functional theory study on the adsorption of CO and O2 on Cu-terminated Cu2O (111) surface,
    Chinese Physics B 21 (2012) 067302 ( abstract )
  738. Liu Jun, Kuang Xiao-Yu, Wang Zhen-Hua and Huang Xiao-Fen,
    Pressure-induced structural transition and thermodynamic properties of RhN2 and the effect of metallic bonding on its hardness,
    Chinese Physics B 21 (2012) 086103 ( abstract )
  739. Fan Jing et al.,
    High volumetric hydrogen density phases of magnesium borohydride at high-pressure: A first-principles study,
    Chinese Physics B 21 (2012) 086104 ( abstract )
  740. Li Min, Zhang Jun-Ying, Zhang Yue and Wang Tian-Min,
    Oxygen vacancy in N-doped Cu2O crystals: A density functional theory study,
    Chinese Physics B 21 (2012) 087301 ( abstract )
  741. Chen Qiu-Yun, Tan Shi-Yong, Lai Xin-Chun and Chen Jun,
    First-principles study of the elastic constants and optical properties of uranium metal,
    Chinese Physics B 21 (2012) 087801 ( abstract )
  742. Chen Gang and Gao Shang-Peng,
    Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory,
    Chinese Physics B 21 (2012) 107101 ( abstract )
  743. Ren Da-Hua and Cheng Xin-Lu,
    First-principles calculations on the elastic and thermodynamic properties of NbN,
    Chinese Physics B 21 (2012) 127103 ( abstract )
  744. Li Chao, Yan Jin-Liang, Zhang Li-Ying and Zhao Gang,
    Electronic structures and optical properties of Zn-doped β-Ga2O3 with different doping sites,
    Chinese Physics B 21 (2012) 127104 ( abstract )
  745. Caichao Ye, Xuehai Ju, Fengqi Zhao, Siyu Xu,
    Adsorption and Decomposition Mechanism of 1,1-Diamino-2,2-dinitroethylene on Al(111) Surface by Periodic DFT Calculations,
    Chinese Journal of Chemistry 30 (2012) 2539–2548 ( abstract )
  746. 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 )
  747. Shu-Lan Zhou, Xian Zhao, Xiang-Ping Jiang, Xiao-Dong Han,
    Electronic and Optical Properties of KNbO3, NaNbO3 and K0.5Na0.5NbO3 in Paraelectric Cubic Phase: a comparative First-principles Study,
    Chinese Journal of Structural Chemistry 31 (2012) 1095–1104 ( abstract )
  748. Yi-fei Wang et al.,
    First-principle Studies on Enhanced Optical Stability of BaMgAl10O17:Eu2+ Phosphor by SiN Doping,
    Chinese Journal of Chemical Physics 25 (2012) 398–402 ( abstract )
  749. Hai-li Yu, Xiao-hui Duan, Yong-jun Ma and Min Zeng,
    First Principles Study of Al-Li Intermetallic Compounds,
    Chinese Journal of Chemical Physics 25 (2012) 659–665 ( abstract )
  750. Du Yujie, Benkang Chang, Wang Honggang, Zhang Junju, Meishan Wang,
    First principle study of the influence of vacancy defects on optical properties of GaN,
    Chinese Optics Letters 10 (2012) 051601 ( abstract )
  751. Tian Xiang-Gui, Zhang Yue, Yang Tai-Sheng,
    First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces,
    Acta Physico-Chimica Sinica 28 (2012) 1063–1069 ( abstract )
  752. Zheng Zhao-Yang and Zhao Ji-Jun,
    Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals,
    Acta Physico-Chimica Sinica 28 (2012) 1809–1814 ( abstract )
  753. Shi Wei, Hu Jun, Ni Zhe-Ming, Li Yuan, Liu Jiao,
    Influence of Interlayer Water Content on Supermolecular Interaction of Copper-Iron Layered Double Hydroxides,
    Acta Physico-Chimica Sinica 28 (2012) 1869–1876 ( abstract )
  754. Lan Zhi-Qiang, Xiao Xiao, Su Xin, Chen Jie-Shi, Guo Jin,
    Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg2Ni Alloy,
    Acta Physico-Chimica Sinica 28 (2012) 1977–1884 ( abstract )
  755. Cheng Rong, Jiang Jiang, Qing-Lu Li,
    Synthesis of Transitional Metal Borate K7{(BO3)Zn[B12O18(OH)6]}.H2O and Quantum Chemistry Study,
    Chinese Journal of Inorganic Chemistry 28 (2012) 2217–2222
  756. 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 )
  757. Liu-xian Pan, Qing-lin Xia, Shao-long Ye, Ning Ding, Zi-ran Liu,
    First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS,
    Transactions of Nonferrous Metals Society of China 22 (2012) 1197–1202 ( abstract )
  758. Guo-ying Zhang, Gui-li Liu, Hui Zhang,
    First-principles study of intrinsic defects, dopants and dopant-defect complexes in LiBH4,
    Transactions of Nonferrous Metals Society of China 22 (2012) 1717–1722 ( abstract )
  759. Ruishuo Zhang et al.,
    First-Principles Investigations on Electronic Properties of Rutile TiO2:F and SnO2:F,
    Rare Metal Materials and Engineering 41 Suppl 3 (2012) 18–21
  760. Wei Ji et al.,
    Electronic structures and optical properties of CuSCN with Cu vacancies,
    Journal of the Korean Physical Society 60 (2012) 1253–1257 ( abstract )
  761. E. Carvajal, R. Oviedo-Roa, M. Cruz-Irisson, O. Navarro,
    First-Principles Study of Fe-Mo Double Perovskites,
    Revista Mexicana de Fisica 58 (2012) 171–173
  762. Yang Liu, Yongbing Dai, Jun Wang, Da Shu and Baode Sun,
    Hydrogen diffusion in aluminum melts: An ab initio molecular dynamics study,
    Journal of Wuhan University of Technology 27 (2012) 560–5677 ( abstract )
  763. Zhi-wei Huang et al.,
    Structural, thermodynamics and elastic properties of Mg17Al12, Al2Y and Al4Ba phases by first-principles calculations,
    Journal of Central South University 19 (2012) 1475–1481 ( abstract )
  764. Xue-song Tian, Qi Wang, Jian-feng Sun, Zhi-gang Fan,
    The calculation of vanadium dioxide thin films optical properties at 10.6 micron,
    2012 International Conference on Optoelectronics and Microelectronics (2012) 189–191 ( abstract )
  765. Shufen Tao, Yong Pan, Jingchao Chen,
    First-principles calculation of structure and mechanical property of IrY,
    Procedia Engineering 31 (2012) 665–670 ( abstract )
  766. Wenting Lu, Jingchao Chen, Wenming Li, Jie Yu, Zhiping Liu,
    A density-functional theory study on the chemisorption of Ag(111)/O2 surface,
    Procedia Engineering 31 (2012) 671–675 ( abstract )
  767. J. Feng, B. Xiao, R. Zhou, Y.H. Jiang, Q.H. Cen,
    Calculation and simulation for the mechanical properties of carbides and borides in cast iron,
    Procedia Engineering 31 (2012) 676–681 ( abstract )
  768. M. Unge, T. Christen, C. Tornkvist,
    Electronic structure of polyethylene - Crystalline and amorphous phases of pure polyethylene and their interfaces,
    2012 Annual Report Conference on Electrical Insulation and Dielectric Phenomena (2012) 525–530 ( abstract )
  769. Cheng Jun, Liang Yi, Yang Yinye, Xie Quan, Zhang Jinmin,
    Selective growth of Ca2Si film or Ca5Si3 film in Ca-Si system by R.F MS by annealing,
    2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (2012) 75–79 ( abstract )
  770. Wen-Dan Cheng, Chen-Sheng Lin, Wei-Long Zhang, Hao Zhang,
    Structural Designs and Property Characterizations for Second-Harmonic Generation Materials,
    Structure-Property Relationships in Non-Linear Optical Crystals I Structure and Bonding 144 (2012) 1–41 ( abstract )
  771. M. F. M. Taib et al.,
    Ab-initio study of active lone pair of Ge2+ cation in novel perovskite GeTiO3 compound,
    2012 IEEE Colloquium on Humanities, Science and Engineering (2012) 708–712 ( abstract )
  772. M. F. M. Taib et al.,
    Comparative study of cubic Pm3m between SnZrO3 and PbZrO3 by first principles calculation,
    2012 IEEE Colloquium on Humanities, Science and Engineering (2012) 713–718 ( abstract )
  773. Long Ma et al.,
    Properties of oxygen vacancy in W-doped monoclinic HfO2 based on the first principle calculations,
    2012 IEEE 11th International Conference on Solid-State and Integrated Circuit Technology (ICSICT) (2012) 1166–1168 ( abstract )

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