BIOVIA Materials Studio

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

CASTEP Scientific References - 2009

  1. Xinchen Wang et al.,
    A metal-free polymeric photocatalyst for hydrogen production from water under visible light,
    Nature Materials 8 (2009) 76–80 ( abstract )
  2. M. Blanco-Rey, S. J. Pratt, and S. J. Jenkins,
    Surface Stress of Stepped Chiral Metal Surfaces,
    Physical Review Letters 102 (2009) 026102 ( abstract )
  3. Chris J. Pickard and R. J. Needs,
    High-Pressure Phases of Nitrogen,
    Physical Review Letters 102 (2009) 125702 ( abstract )
  4. M. Ricco et al.,
    Superionic Conductivity in the Li4C60 Fulleride Polymer,
    Physical Review Letters 102 (2009) 145901 ( abstract )
  5. Chris J. Pickard and R. J. Needs,
    Dense Low-Coordination Phases of Lithium,
    Physical Review Letters 102 (2009) 146401 ( abstract )
  6. Johan M. Carlsson, Felix Hanke, Suljo Linic, and Matthias Scheffler,
    Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene,
    Physical Review Letters 102 (2009) 166104 ( abstract )
  7. A. Bosak et al.,
    3D Imaging of the Fermi Surface by Thermal Diffuse Scattering,
    Physical Review Letters 103 (2009) 076403 ( abstract )
  8. M. Krbal et al.,
    Initial Structure Memory of Pressure-Induced Changes in the Phase-Change Memory Alloy Ge2Sb2Te5,
    Physical Review Letters 103 (2009) 115502 ( abstract )
  9. S. Cadars et al.,
    Atomic Positional Versus Electronic Order in Semiconducting ZnSe Nanoparticles,
    Physical Review Letters 103 (2009) 136802 ( abstract )
  10. S. J. Clark and J. Robertson,
    Energy levels of oxygen vacancies in BiFeO3 by screened exchange,
    Applied Physics Letters 94 (2009) 022902 ( abstract )
  11. D. Liu and J. Robertson,
    Passivation of oxygen vacancy states and suppression of Fermi pinning in HfO2 by La addition,
    Applied Physics Letters 94 (2009) 042904 ( abstract )
  12. B. Liu et al.,
    Theoretical investigation of A-element atom diffusion in Ti2AC (A=Sn, Ga, Cd, In, and Pb),
    Applied Physics Letters 94 (2009) 181906 ( abstract )
  13. A. Chroneos, C. Jiang, R. W. Grimes, U. Schwingenschlogl, and H. Bracht,
    Defect interactions in Sn1-xGex random alloys,
    Applied Physics Letters 94 (2009) 252104 ( abstract )
  14. L. Lin and J. Robertson,
    Atomic mechanism of flat-band voltage shifts by La2O3 and Al2O3 in gate stacks,
    Applied Physics Letters 95 (2009) 012906 ( abstract )
  15. Ka Xiong and John Robertson,
    Oxygen vacancies in high dielectric constant oxides La2O3, Lu2O3, and LaLuO3,
    Applied Physics Letters 95 (2009) 022903 ( abstract )
  16. R. Garg et al.,
    Tunability of the piezoelectric fields in strained III-V semiconductors,
    Applied Physics Letters 95 (2009) 041912 ( abstract )
  17. M. H. N. Assadi, Y. B. Zhang, and S. Li,
    Subtle interplay between native point defects and magnetism in ZnO:Co,
    Applied Physics Letters 95 (2009) 072503 ( abstract )
  18. A. Chroneos, C. Jiang, R. W. Grimes, U. Schwingenschlogl and H. Bracht,
    E centers in ternary Si1-x-yGexSny random alloys,
    Applied Physics Letters 95 (2009) 112101 ( abstract )
  19. Motohiro Yuasa, Kota Kajikawa, Masataka Hakamada, and Mamoru Mabuchi,
    Saturation magnetization in supersaturated solid solution of Co-Cu alloy,
    Applied Physics Letters 95 (2009) 162502 ( abstract )
  20. Zhijun Lin, Lin Wang, Jianzhong Zhang, Ho-kwang Mao, and Yusheng Zhao,
    Nanocrystalline tungsten carbide: As incompressible as diamond,
    Applied Physics Letters 95 (2009) 211906 ( abstract )
  21. H. T. Chen, S. J. Xiong, X. L. Wu, J. Zhu and J. C. Shen,
    Tin Oxide Nanoribbons with Vacancy Structures in Luminescence-Sensitive Oxygen Sensing,
    Nano Letters 9 (2009) 1926–1931 ( abstract )
  22. X. L. Wu et al.,
    Identification of Surface Structures on 3C-SiC Nanocrystals with Hydrogen and Hydroxyl Bonding by Photoluminescence,
    Nano Letters 9 (2009) 4053–4060 ( abstract )
  23. Jing Zhou et al.,
    Electronic-Type- and Diameter-Dependent Reduction of Single-Walled Carbon Nanotubes Induced by Adsorption of Electron-Donor Molecules,
    Small 5 (2009) 244–255 ( abstract )
  24. Y Min et al.,
    First-principles calculations: half-metallic Au-V(Cr) quantum wires as spin filters,
    Nanotechnology 20 (2009) 095201 ( abstract )
  25. Jaya Sarkar, Gobinda Gopal Khan and A Basumallick,
    The microscopic origin of self-organized nanostripe pattern formation on an electropolished aluminium surface,
    Nanotechnology 20 (2009) 095604 ( abstract )
  26. Debnarayan Jana, Anirban Chakraborti, Li-Chyong Chen, Chun Wei Chen and Kuei-Hsien Chen,
    First principles calculations of the optical properties of CxNy single walled nanotubes,
    Nanotechnology 20 (2009) 175701 ( abstract )
  27. Hogyu Sun et al.,
    Diameter- and current-density-dependent growth orientation of hexagonal CdSe nanowire arrays via electrodeposition,
    Nanotechnology 20 (2009) 452603 ( abstract )
  28. A. Chroneos, R. W. Grimes, and H. Bracht,
    Impact of germanium on vacancy clustering in germanium-doped silicon,
    Journal of Applied Physics 105 (2009) 016102 ( abstract )
  29. Yadong Dai, Guanghui Zhao, and Hanxing Liu,
    First-principles study of the dielectric properties of Ba(Zn1/3Nb2/3)O3 and Ba(Mg1/3Nb2/3)O3,
    Journal of Applied Physics 105 (2009) 034111 ( abstract )
  30. J. C. Li et al.,
    A study of the vibrational and thermoelectric properties of silicon type I and II clathrates,
    Journal of Applied Physics 105 (2009) 043503 ( abstract )
  31. Xiaoguang Luo et al.,
    Prediction of graphitelike BC4N from first-principles calculations,
    Journal of Applied Physics 105 (2009) 043509 ( abstract )
  32. M. Xu, H. Zhao, K. Ostrikov, M. Y. Duan, and L. X. Xu,
    Effect of doping with Co and/or Cu on electronic structure and optical properties of ZnO,
    Journal of Applied Physics 105 (2009) 043708 ( abstract )
  33. M. H. N. Assadi, Y. B. Zhang, and S. Li,
    First-principles calculations of enhanced ferromagnetism in ZnO codoped with cobalt and nitrogen,
    Journal of Applied Physics 105 (2009) 043906 ( abstract )
  34. A. Chroneos,
    Effect of germanium substrate loss and nitrogen on dopant diffusion in germanium,
    Journal of Applied Physics 105 (2009) 056101 ( abstract )
  35. Kaoru Shoda and Seiji Takeda,
    Structural transformation of grains and grain boundaries with introducing boron atoms into CoPtCr magnetic layer investigated by ultrasoft pseudopotential calculation and transmission electron microscopy analysis,
    Journal of Applied Physics 105 (2009) 063530 ( abstract )
  36. Z. M. Ao, Q. Jiang, R. Q. Zhang, T. T. Tan, and S. Li,
    Al doped graphene: A promising material for hydrogen storage at room temperature,
    Journal of Applied Physics 105 (2009) 074307 ( abstract )
  37. Zhi-Ling Hou, Mao-Sheng Cao, Jie Yuan, Xiao-Yong Fang, and Xiao-Ling Shi,
    High-temperature conductance loss dominated defect level in h-BN: Experiments and first principles calculations,
    Journal of Applied Physics 105 (2009) 076103 ( abstract )
  38. Y. C. Cheng et al.,
    Optical and vibrational properties of 2H-, 4H-, and 6H-AlN: First-principle calculations,
    Journal of Applied Physics 105 (2009) 083511 ( abstract )
  39. Y. P. Lu and D. W. He,
    Structure and elastic properties of boron suboxide at 240 GPa,
    Journal of Applied Physics 105 (2009) 083540 ( abstract )
  40. Hideyuki Omura et al.,
    First-principles study of native point defects in crystalline indium gallium zinc oxide,
    Journal of Applied Physics 105 (2009) 093712 ( abstract )
  41. Hongzhi Luo et al.,
    Ferromagnetism in the Mn-based Heusler alloy Mn2NiSb,
    Journal of Applied Physics 105 (2009) 103903 ( abstract )
  42. Qiuxiang Liu, Changzeng Fan, and Ruijun Zhang,
    First-principles study of high-pressure structural phase transitions of magnesium,
    Journal of Applied Physics 105 (2009) 123505 ( abstract )
  43. Zheshuai Lin and Paul D. Bristowe,
    A first principles study of the properties of Al:ZnO and its adhesion to Ag in an optical coating,
    Journal of Applied Physics 106 (2009) 013520 ( abstract )
  44. Yanlu Li et al.,
    First-principles study of the electronic, optical, and lattice dynamics properties of LiInSe2 polymorph,
    Journal of Applied Physics 106 (2009) 033704 ( abstract )
  45. Yu-Li Tsai et al.,
    Elimination of phase separation in metalorganic chemical vapor deposition-grown GaInP epilayers by compositionally step-graded Ga1-xInxP multilayers,
    Journal of Applied Physics 106 (2009) 063517 ( abstract )
  46. A. Chroneos, R. W. Grimes, and H. Bracht,
    Fluorine codoping in germanium to suppress donor diffusion and deactivation,
    Journal of Applied Physics 106 (2009) 063707 ( abstract )
  47. Z. G. Yi and J. H. Ye,
    Band gap tuning of Na1-xLaxTa1-xCrxO3 for H2 generation from water under visible light irradiation,
    Journal of Applied Physics 106 (2009) 074910 ( abstract )
  48. N. J. Ashley, D. Parfitt, A. Chroneos, and R. W. Grimes,
    Mechanisms of nonstoichiometry in HfN1-x,
    Journal of Applied Physics 106 (2009) 083502 ( abstract )
  49. Z. Q. Li et al.,
    Electronic structure and optical properties of Sb-doped SnO2,
    Journal of Applied Physics 106 (2009) 083701 ( abstract )
  50. M. H. N. Assadi, Y. B. Zhang, and S. Li,
    N codoping induced ferromagnetism in ZnO:Co (10-10) thin films,
    Journal of Applied Physics 106 (2009) 093911 ( abstract )
  51. He Huang, Z. S. Lin, Lei Bai, Z. G. Hu, and C. T. Chen,
    Ab initio calculations on the borate nonlinear optical crystal BaAlBO3F2,
    Journal of Applied Physics 106 (2009) 103107 ( abstract )
  52. N. D. M. Hine, K. Frensch, W. M. C. Foulkes, and M. W. Finnis,
    Supercell size scaling of density functional theory formation energies of charged defects,
    Physical Review B 79 (2009) 024112 ( abstract )
  53. Defang Duan et al.,
    Effect of nonhydrostatic pressure on superconductivity of monatomic iodine: An ab initio study,
    Physical Review B 79 (2009) 064518 ( abstract )
  54. Shinta Watanabe, Tomomi Sasaki, Rie Taniguchi, Takugo Ishii, and Kazuyoshi Ogasawara,
    First-principles calculation of ground and excited-state absorption spectra of ruby and alexandrite considering lattice relaxation,
    Physical Review B 79 (2009) 075109 ( abstract )
  55. Shih-Yun Chen et al.,
    Electron energy loss spectroscopy and ab initio investigation of iron oxide nanomaterials grown by a hydrothermal process,
    Physical Review B 79 (2009) 104103 ( abstract )
  56. O. Sharia, K. Tse, J. Robertson, and Alexander A. Demkov,
    Extended Frenkel pairs and band alignment at metal-oxide interfaces,
    Physical Review B 79 (2009) 125305 ( abstract )
  57. Payam Kaghazchi, Timo Jacob, Hao Wang, Wenhua Chen, and Theodore E. Madey,
    First-principles studies on adsorbate-induced faceting of Re(11-21),
    Physical Review B 79 (2009) 132107 ( abstract )
  58. Frederik Claeyssens, Judy N. Hart, Neil L. Allan, and Josep M. Oliva,
    Solid phases of phosphorus carbide: An ab initio study,
    Physical Review B 79 (2009) 134115 ( abstract )
  59. Benedict Russell, Mike Payne, and Lucio Colombi Ciacchi,
    Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces,
    Physical Review B 79 (2009) 165101 ( abstract )
  60. Xiang-Feng Zhou et al.,
    Crystal structure and stability of magnesium borohydride from first principles,
    Physical Review B 79 (2009) 212102 ( abstract )
  61. Yaroslav Filinchuk, Andriy H. Nevidomskyy, Dmitry Chernyshov, and Vladimir Dmitriev,
    High-pressure phase and transition phenomena in ammonia borane NH3BH3 from x-ray diffraction, Landau theory, and ab initio calculations,
    Physical Review B 79 (2009) 214111 ( abstract )
  62. C. R. Hsing, C. M. Wei, N. D. Drummond, and R. J. Needs,
    Quantum Monte Carlo studies of covalent and metallic clusters: Accuracy of density functional approximations,
    Physical Review B 79 (2009) 245401 ( abstract )
  63. Charles Woffinden, Christopher Eames, Herve Menard, Steve P. Tear, Andrew Pratt,
    Surface electronic structure of two- and three-dimensional holmium silicide on Si(111),
    Physical Review B 79 (2009) 245406 ( abstract )
  64. Alexandre Gloter, Christopher Ewels, Polona Umek, Denis Arcon, and Christian Colliex,
    Electronic structure of titania-based nanotubes investigated by EELS spectroscopy,
    Physical Review B 80 (2009) 035413 ( abstract )
  65. Erik McNellis, Jorg Meyer, Abbas Dehghan Baghi, and Karsten Reuter,
    Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene on Cu(111), Ag(111), and Au(111),
    Physical Review B 80 (2009) 035414 ( abstract )
  66. K. P. Kopper et al.,
    Chemically selective modification of spin polarization in ultrathin ferromagnetic films: Microscopic theory and macroscopic experiment,
    Physical Review B 80 (2009) 052406 ( abstract )
  67. Daniel G. Trabada, Fernando Flores, and Jose Ortega,
    Hydrogenation of semiconductor surfaces: Si-terminated cubic SiC(100) surfaces,
    Physical Review B 80 (2009) 075307 ( abstract )
  68. Kazuya Watanabe, Ken-ichi Inoue, Ikuyo F. Nakai, Masanori Fuyuki, Yoshiyasu Matsumoto,
    Ultrafast electron and lattice dynamics at potassium-covered Cu(111) surfaces,
    Physical Review B 80 (2009) 075404 ( abstract )
  69. Joachim Schnadt et al.,
    Experimental and theoretical study of oxygen adsorption structures on Ag(111),
    Physical Review B 80 (2009) 075424 ( abstract )
  70. R. Gremaud et al.,
    Evidence for hydrogen transport in deuterated LiBH4 from low-temperature Raman-scattering measurements and first-principles calculations,
    Physical Review B 80 (2009) 100301 ( abstract )
  71. Sezgin Aydin and Mehmet Simsek,
    First-principles calculations of MnB2, TcB2, and ReB2 within the ReB2-type structure,
    Physical Review B 80 (2009) 134107 ( abstract )
  72. Andrew J. Morris, Chris J. Pickard, and R. J. Needs,
    Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches,
    Physical Review B 80 (2009) 144112 ( abstract )
  73. Judy N. Hart, Frederik Claeyssens, Neil L. Allan, and Paul W. May,
    Carbon nitride: Ab initio investigation of carbon-rich phases,
    Physical Review B 80 (2009) 174111 ( abstract )
  74. Chao Jiang, Zhijun Lin, and Yusheng Zhao,
    Superhard diamondlike BC5: A first-principles investigation,
    Physical Review B 80 (2009) 184101 ( abstract )
  75. Gareth I. G. Griffiths, R. J. Needs, Chris J. Pickard,
    Post-cotunnite phase of TeO2 obtained from first-principles density-functional theory methods with random-structure searching,
    Physical Review B 80 (2009) 184115 ( abstract )
  76. R. Michael Sheetz, Inna Ponomareva, Ernst Richter, Antonis N. Andriotis, Madhu Menon,
    Defect-induced optical absorption in the visible range in ZnO nanowires,
    Physical Review B 80 (2009) 195314 ( abstract )
  77. Erik R. McNellis, J�Meyer, and Karsten Reuter,
    Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions,
    Physical Review B 80 (2009) 205414 ( abstract )
  78. Ivan Hung et al.,
    Probing Heteronuclear 15N-17O and 13C-17O Connectivities and Proximities by Solid-State NMR Spectroscopy,
    Journal of American Chemical Society 131 (2009) 1820–1834 ( abstract )
  79. Jean-Sebastien Filhol et al.,
    Polymorphs and Colors of Polydiacetylenes: A First Principles Study,
    Journal of American Chemical Society 131 (2009) 6976–6988 ( abstract )
  80. Hiyam Hamaed, Michael W. Laschuk, Victor V. Terskikh, Robert W. Schurko,
    Application of Solid-State 209Bi NMR to the Structural Characterization of Bismuth-Containing Materials,
    Journal of American Chemical Society 131 (2009) 8271–8279 ( abstract )
  81. Chuan-Fu Sun et al.,
    BaNbO(IO3)5: A New Polar Material with a Very Large SHG Response,
    Journal of American Chemical Society 131 (2009) 9486–9487 ( abstract )
  82. A. Dominic Fortes, Emmanuelle Suard, Marie-Hlne Leme-Cailleau, Christopher J. Pickard and Richard J. Needs,
    Crystal Structure of Ammonia Monohydrate Phase II,
    Journal of American Chemical Society 131 (2009) 13508–13515 ( abstract )
  83. Andre Sutrisno, Victor V. Terskikh and Yining Huang,
    A natural abundance 33S solid-state NMR study of layered transition metal disulfides at ultrahigh magnetic field,
    Chemical Communications (2009) 186–188 ( abstract )
  84. Sankaran Murugesan and Vaidyanathan (Ravi) Subramanian,
    Robust synthesis of bismuth titanate pyrochlore nanorods and their photocatalytic applications,
    Chemical Communications (2009) 5109–5111 ( abstract )
  85. Jean-Nicolas Dumez and Chris J. Pickard,
    Calculation of NMR chemical shifts in organic solids: Accounting for motional effects,
    The Journal of Chemical Physics 130 (2009) 104701 ( abstract )
  86. O. Benes, Ph. Zeller, M. Salanne, and R. J. M. Konings,
    Density functional theory, molecular dynamics, and differential scanning calorimetry study of the RbF-CsF phase diagram,
    The Journal of Chemical Physics 130 (2009) 134716 ( abstract )
  87. Javier Carrasco, Angelos Michaelides, and Matthias Scheffler,
    Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces,
    The Journal of Chemical Physics 130 (2009) 184707 ( abstract )
  88. Tomasz Panczyk, Vittorio Fiorin, Raquel Blanco-Alemany, and David A. King,
    Dynamics of water adsorption on Pt{110}-(1x2): A molecular dynamics study,
    The Journal of Chemical Physics 131 (2009) 064703 ( abstract )
  89. Shaobin Tang and Zexing Cao,
    Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations,
    The Journal of Chemical Physics 131 (2009) 114706 ( abstract )
  90. Jessica C. Johnston, Robbie J. Iuliucci, Julio C. Facelli, George Fitzgerald, and Karl T. Mueller,
    Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves,
    The Journal of Chemical Physics 131 (2009) 144503 ( abstract )
  91. Ji Zhang et al.,
    Mechanisms for chemical transformations of (R,R)-tartaric acid on Cu(110): A first principles study,
    The Journal of Chemical Physics 131 (2009) 144703 ( abstract )
  92. Sylvian Cadars, Anne Lesage, Chris J. Pickard Philippe Sautet and Lyndon Emsley,
    Characterizing Slight Structural Disorder in Solids by Combined Solid-State NMR and First Principles Calculations,
    J. Phys. Chem. A 113 (2009) 902–911 ( abstract )
  93. Eva Zurek, Chris J. Pickard and Jochen Autschbach,
    A Density Functional Study of the 13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes,
    J. Phys. Chem. A 113 (2009) 4117–4124 ( abstract )
  94. Esben Ravn Andresen et al.,
    Vibrational Dynamics of LiBH4 by Infrared Pump-Probe and 2D spectroscopy,
    J. Phys. Chem. A 113 (2009) 12838–12846 ( abstract )
  95. Masashi Okubo, Yoshinori Tanaka, Haoshen Zhou, Tetsuichi Kudo and Itaru Honma,
    Determination of Activation Energy for Li Ion Diffusion in Electrodes,
    J. Phys. Chem. B 113 (2009) 2840–2847 ( abstract )
  96. Jinfeng Lai, Zhen Ma, Larry Mink, Leonard J. Mueller and Francisco Zaera,
    Influence of Peripheral Groups on the Physical and Chemical Behavior of Cinchona Alkaloids,
    J. Phys. Chem. B 113 (2009) 11696–11701 ( abstract )
  97. Run Long, Ying Dai and Baibiao Huang,
    Geometric and Electronic Properties of Sn-Doped TiO2 from First-Principles Calculations,
    J. Phys. Chem. C 113 (2009) 650–653 ( abstract )
  98. Shuxin Ouyang, Naoki Kikugawa, Di Chen, Zhigang Zou and Jinhua Ye,
    A Systematical Study on Photocatalytic Properties of AgMO2 (M = Al, Ga, In): Effects of Chemical Compositions, Crystal Structures, and Electronic Structures,
    J. Phys. Chem. C 113 (2009) 1560–1566 ( abstract )
  99. Cuimiao Zhang, Hongzhou Lian, Deyan Kong, Shanshan Huang and Jun Lin,
    Structural and Bluish-White Luminescent Properties of Li+-Doped BPO4 as a Potential Environmentally Friendly Phosphor Material,
    J. Phys. Chem. C 113 (2009) 1580–1588 ( abstract )
  100. Elijah Thimsen, Subhashis Biswas, Cynthia S. Lo and Pratim Biswas,
    Predicting the Band Structure of Mixed Transition Metal Oxides: Theory and Experiment,
    J. Phys. Chem. C 113 (2009) 2014–2021 ( abstract )
  101. Colin L. Freeman, Iosif Asteriadis, Mingjun Yang and John H. Harding,
    Interactions of Organic Molecules with Calcite and Magnesite Surfaces,
    J. Phys. Chem. C 113 (2009) 3666–3673 ( abstract )
  102. Minseok Choi, Katsuyuki Matsunaga, Fumiyasu Oba and Isao Tanaka,
    27Al NMR Chemical Shifts in Oxide Crystals: A First-Principles Study,
    J. Phys. Chem. C 113 (2009) 3869–3873 ( abstract )
  103. R. D. Parra and H. H. Farrell,
    Binding Energy of Metal Oxide Nanoparticles,
    J. Phys. Chem. C 113 (2009) 4786–4791 ( abstract )
  104. P. Hermet, S. Goumri-Said, M. B. Kanoun and L. Henrard,
    First-Principles Investigations of the Physical Properties of Magnesium Nitridoboride,
    J. Phys. Chem. C 113 (2009) 4997–5003 ( abstract )
  105. Wei Wei, Ying Dai and Baibiao Huang,
    First-Principles Characterization of Bi-based Photocatalysts: Bi12TiO20, Bi2Ti2O7, and Bi4Ti3O12,
    J. Phys. Chem. C 113 (2009) 5658–5663 ( abstract )
  106. Guosheng Shao,
    ng Guo2Red Shift in Manganese- and Iron-Doped TiO2: A DFT+U Analysis,
    J. Phys. Chem. C 113 (2009) 6800–6808 ( abstract )
  107. Guangfu Luo et al.,
    Optical Absorption Spectra of Charge-Doped Single-Walled Carbon Nanotubes from First-Principles Calculations,
    J. Phys. Chem. C 113 (2009) 7058–7064 ( abstract )
  108. Jia Hu, Wen-Ping Guo, Xue-Rong Shi, Bing-Rui Li, and Jianguo Wang,
    Copper Deposition and Growth over ZnO Nonpolar (10-10) and (11-20) Surfaces: A Density Functional Theory Study,
    J. Phys. Chem. C 113 (2009) 7227–7235 ( abstract )
  109. Luyan Li et al.,
    First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO,
    J. Phys. Chem. C 113 (2009) 8460–8464 ( abstract )
  110. C. K. Huang et al.,
    Influence of Transition Metal Additives on the Hydriding/Dehydriding Critical Point of NaAlH4,
    J. Phys. Chem. C 113 (2009) 9936–9943 ( abstract )
  111. Jianfeng Zhu, Nick Trefiak, Tom K. Woo, Yining Huang,
    A 47/49Ti Solid-State NMR Study of Layered Titanium Phosphates at Ultrahigh Magnetic Field,
    J. Phys. Chem. C 113 (2009) 10029–10037 ( abstract )
  112. Prangya Parimita Sahoo, Sumithra S., Giridhar Madras and T. N. Guru Row,
    Synthesis, Characterization, and Photocatalytic Properties of ZrMo2O8,
    J. Phys. Chem. C 113 (2009) 10661–10666 ( abstract )
  113. Gang Liu et al.,
    Efficient Promotion of Anatase TiO2 Photocatalysis via Bifunctional Surface-Terminating Ti-O-B-N Structures,
    J. Phys. Chem. C 113 (2009) 12317–12324 ( abstract )
  114. Anmin Zheng, Shang-Bin Liu, and Feng Deng,
    19F Chemical Shift of Crystalline Metal Fluorides: Theoretical Predictions Based on Periodic Structure Models,
    J. Phys. Chem. C 113 (2009) 15018–15023 ( abstract )
  115. J. Stephen Hartman et al.,
    NMR Studies of Nitrogen Doping in the 4H Polytype of Silicon Carbide: Site Assignments and Spin-Lattice Relaxation,
    J. Phys. Chem. C 113 (2009) 15024–15036 ( abstract )
  116. Wei Wei, Ying Dai, Meng Guo, Lin Yu, and Baibiao Huang,
    Density Functional Characterization of the Electronic Structure and Optical Properties of N-Doped, La-Doped, and N/La-Codoped SrTiO3,
    J. Phys. Chem. C 113 (2009) 15046–15050 ( abstract )
  117. Gopi Krishna Phani Dathar and Daniela S. Mainardi,
    Thermodynamic Profiles of Ti-Doped Sodium Alanates,
    J. Phys. Chem. C 113 (2009) 15051–15057 ( abstract )
  118. Yue Wang et al.,
    Syntheses, Growth Mechanism, and Optical Properties of [001] Growing Bi2S3 Nanorods,
    J. Phys. Chem. C 113 (2009) 16009–16014 ( abstract )
  119. Ludovic G. V. Briquet, C. Richard A. Catlow and Samuel A. French,
    Platinum Group Metal Adsorption on Clean and Hydroxylated Corundum Surfaces,
    J. Phys. Chem. C 113 (2009) 16747–16756 ( abstract )
  120. M. Blanco-Rey, D. J. Wales and S. J. Jenkins,
    Mechanisms for H2 Reduction on the PdO{101} Surface and the Pd{100}-(√5 x √5)R27°-O Surface Oxide,
    J. Phys. Chem. C 113 (2009) 16757–16765 ( abstract )
  121. Simon W. Reader et al.,
    Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations,
    J. Phys. Chem. C 113 (2009) 18874–18883 ( abstract )
  122. P. R. Tulip and S. P. Bates,
    Pressure-Induced Metallization of a Single-Component Molecular Crystal,
    J. Phys. Chem. C 113 (2009) 19310–19316 ( abstract )
  123. Rui Shi, Guangli Huang, Jie Lin and Yongfa Zhu,
    Photocatalytic Activity Enhancement for Bi2WO6 by Fluorine Substitution,
    J. Phys. Chem. C 113 (2009) 19633–19638 ( abstract )
  124. Andre Sutrisno, Cheng Lu, R. H. Lipson and Yining Huang,
    Combined 135/137Ba Solid-State NMR at an Ultrahigh Magnetic Field and Computational Study of β-Barium Borate,
    J. Phys. Chem. C 113 (2009) 21196–21201 ( abstract )
  125. Jingyun Zhang and Jer-lai Kuo,
    Phonon and elastic instabilities in rocksalt calcium oxide under pressure: a first-principles study,
    J. Phys.: Condens. Matter 21 (2009) 015402 ( abstract )
  126. Xiao-Feng Li, Guang-Fu Ji, Feng Zhao, Xiang-Rong Chen and Dario Alfe,
    First-principles calculations of elastic and electronic properties of NbB2 under pressure,
    J. Phys.: Condens. Matter 21 (2009) 025505 ( abstract )
  127. D W Zhou, G Bao, Y M Ma, T Cui, B B Liu and G T Zou,
    Peierls transition in sodium under high pressure: a first-principles study,
    J. Phys.: Condens. Matter 21 (2009) 025508 ( abstract )
  128. H P Xiang, X J Liu, J Meng, Z J Wu,
    Structural stability and magnetic coupling in CaCu3Co4O12 from first principles,
    J. Phys.: Condens. Matter 21 (2009) 045501 ( abstract )
  129. Jie Chen, Yan Li, Jia-xiang Shang and Hui-bin Xu,
    The effects of alloying elements Al and In on NiMnGa shape memory alloys, from first principles,
    J. Phys.: Condens. Matter 21 (2009) 045506 ( abstract )
  130. Shang-Peng Gao, Chris J Pickard, Alexander Perlov and Victor Milman,
    Core-level spectroscopy calculation and the plane wave pseudopotential method,
    J. Phys.: Condens. Matter 21 (2009) 104203 ( abstract )
  131. Teruyasu Mizoguchi, Isao Tanaka, Shang-Peng Gao and Chris J Pickard,
    First-principles calculation of spectral features, chemical shift and absolute threshold of ELNES and XANES using a plane wave pseudopotential method,
    J. Phys.: Condens. Matter 21 (2009) 104204 ( abstract )
  132. Chinping Chen et al.,
    Magnetic properties of undoped Cu2O fine powders with magnetic impurities and/or cation vacancies,
    J. Phys.: Condens. Matter 21 (2009) 145601 ( abstract )
  133. N Korozlu, K Colakoglu and E Deligoz,
    Structural, electronic, elastic and optical properties of CdxZn1-xTe mixed crystals,
    J. Phys.: Condens. Matter 21 (2009) 175406 ( abstract )
  134. Y B Zhang, M H N Assadi and S Li,
    Isolation and aggregation of substituent Co in ZnO:Co diluted magnetic semiconductors,
    J. Phys.: Condens. Matter 21 (2009) 175802 ( abstract )
  135. Daniel G Trabada and Jose Ortega,
    Weak dimers and soft phonons on the β-SiC(100) surface,
    J. Phys.: Condens. Matter 21 (2009) 182003 ( abstract )
  136. Dung Q Ly, Leonid Paramonov and Charalampos Makatsoris,
    First principles studies of an Si tip on an Si(100)2x1 reconstructed surface,
    J. Phys.: Condens. Matter 21 (2009) 185006 ( abstract )
  137. M H N Assadi, Y B Zhang and S Li,
    Substantial stabilization of ferromagnetism in ZnO:Mn induced by N codoping,
    J. Phys.: Condens. Matter 21 (2009) 185503 ( abstract )
  138. Stefan T Norberg, Istaq Ahmed, Stephen Hull, Dario Marrocchelli and Paul A Madden,
    Local structure and ionic conductivity in the Zr2Y2O7Y3NbO7 system,
    J. Phys.: Condens. Matter 21 (2009) 215401 ( abstract )
  139. Hanyue Zhao, Nanxian Chen and Yao Long,
    Interfacial potentials for Al/SiC(111),
    J. Phys.: Condens. Matter 21 (2009) 225002 ( abstract )
  140. Zhibin Wang et al.,
    Density functional theory study of hexagonal carbon phases,
    J. Phys.: Condens. Matter 21 (2009) 235401 ( abstract )
  141. Christian K Fink and Stephen J Jenkins,
    Ozonolysis of diamond,
    J. Phys.: Condens. Matter 21 (2009) 264010 ( abstract )
  142. G Y Gao et al.,
    Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculation,
    J. Phys.: Condens. Matter 21 (2009) 275502 ( abstract )
  143. Xing Ming et al.,
    Pressure-induced magnetic moment collapse and insulator-to-semimetal transition in BiCoO3,
    J. Phys.: Condens. Matter 21 (2009) 295902 ( abstract )
  144. U Bangert, R Barnes, M H Gass, A L Bleloch and I S Godfrey,
    Vacancy clusters, dislocations and brown colouration in diamond,
    J. Phys.: Condens. Matter 21 (2009) 364208 ( abstract )
  145. Hui Wang, Quan Li, Yanchao Wang, Guoying Gao and Yanming Ma,
    High-pressure polymorphs of Li2BeH4 predicted by first-principles calculations,
    J. Phys.: Condens. Matter 21 (2009) 385405 ( abstract )
  146. Chunqiang Zhuang, Jijun Zhao, Xue Jiang and Xin Jiang,
    Structural stability, mechanical and electronic properties of cubic BCxN crystals within a random solid solution model,
    J. Phys.: Condens. Matter 21 (2009) 405401 ( abstract )
  147. Guoliang Zhu, Yongbing Dai, Da Shu, Jun Wang and Baode Sun,
    Substitution behavior of Si in Al3Ti (D022): a first-principles study,
    J. Phys.: Condens. Matter 21 (2009) 415503 ( abstract )
  148. Chris J Pickard and R J Needs,
    Stable phases of iron at terapascal pressures,
    J. Phys.: Condens. Matter 21 (2009) 452205 ( abstract )
  149. V V Atuchin et al.,
    Optical properties of LiGaS2: an ab initio study and spectroscopic ellipsometry measurement,
    J. Phys.: Condens. Matter 21 (2009) 455502 ( abstract )
  150. Xiaoju Guo et al.,
    Unbinding force of chemical bonds and tensile strength in strong crystals,
    J. Phys.: Condens. Matter 21 (2009) 485405 ( abstract )
  151. M G Brik,
    First-principles study of the electronic and optical properties of CuXS2 (X = Al, Ga, In) and AgGaS2 ternary compounds,
    J. Phys.: Condens. Matter 21 (2009) 485502 ( abstract )
  152. Victor Milman et al.,
    Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study,
    J. Phys.: Condens. Matter 21 (2009) 485404 ( abstract )
  153. Wei Wei, Ying Dai, Hao Jin and Baibiao Huang,
    Density functional characterization of the electronic structure and optical properties of Cr-doped SrTiO3,
    J. Phys. D: Appl. Phys. 42 (2009) 055401 ( abstract )
  154. Chenliang Li, Biao Wang, Yuanshi Li and Rui Wang,
    First-principles study of electronic structure, mechanical and optical properties of V4AlC3,
    J. Phys. D: Appl. Phys. 42 (2009) 065407 ( abstract )
  155. Luo Hongzhi et al.,
    Effect of rapid solidification on the site preference of Heusler alloy Mn2NiSb,
    J. Phys. D: Appl. Phys. 42 (2009) 095001 ( abstract )
  156. B Xiao et al.,
    A comparative study of Cr7C3, Fe3C and Fe2B in cast iron both from ab initio calculations and experiments,
    J. Phys. D: Appl. Phys. 42 (2009) 115415 ( abstract )
  157. Haifeng Shi et al.,
    Correlation of crystal structures, electronic structures and photocatalytic properties in W-based oxides,
    J. Phys. D: Appl. Phys. 42 (2009) 125402 ( abstract )
  158. Caili Zhang et al.,
    First-principles study of typical precipitates in creep resistant magnesium alloys,
    J. Phys. D: Appl. Phys. 42 (2009) 125403 ( abstract )
  159. Cui Xia Yan, Ying Dai and Bai Biao Huang,
    DFT study of halogen impurity in diamond,
    J. Phys. D: Appl. Phys. 42 (2009) 145407 ( abstract )
  160. C. A. Barboza et al.,
    Triclinic CdSiO3 structural, electronic, and optical properties from first principles calculations,
    J. Phys. D: Appl. Phys. 42 (2009) 155406 ( abstract )
  161. Jinju Chen, Zheshuai Lin, S J Bull, C L Phillips and P D Bristowe,
    Experimental and modelling techniques for assessing the adhesion of very thin coatings on glass,
    J. Phys. D: Appl. Phys. 42 (2009) 214003 ( abstract )
  162. Xingtao Jia, Minghui Qin and Wei Yang,
    Magnetism in Cr-doped ZnS: density-functional theory studies,
    J. Phys. D: Appl. Phys. 42 (2009) 235001 ( abstract )
  163. Yuliang Mao and Jianxin Zhong,
    The computational design of junctions by carbon nanotube insertion into a graphene matrix,
    New Journal of Physics 11 (2009) 093002 ( abstract )
  164. Robert E. Simpson, Paul J. Fons, Alex Kolobov, Masashi Kuwahara, and Junji Tominaga,
    Crystallization of Bi Doped Sb8Te2,
    Japanese Journal of Applied Physics 48 (2009) 03A062 ( abstract )
  165. Hiroki Moriwake, Craig A. J. Fisher, and Akihide Kuwabara,
    First-Principles Calculations of Rare-Earth Dopants in BaTiO3,
    Japanese Journal of Applied Physics 48 (2009) 09KC03 ( abstract )
  166. Herbert A. Fruchtl, Tanja van Mourik, Chris J. Pickard, J. Derek Woollins,
    The Structure of (SCN)x: A Study Using Molecular and Solid-State Density Functional Theory Calculations,
    Chemistry - A European Journal 15 (2009) 2687–2692 ( abstract )
  167. Cheng-Gen Zhang et al.,
    Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake,
    Chemistry - A European Journal 15 (2009) 5910–5919 ( abstract )
  168. Lindsay S. Cahill et al.,
    Natural Abundance 25Mg Solid-State NMR of Mg Oxyanion Systems: A Combined Experimental and Computational Study,
    Chemistry - A European Journal 15 (2009) 9785–9798 ( abstract )
  169. Evelyn Moreno-Calvo et al.,
    Competing Intermolecular Interactions in the High-Temperature Solid Phases of Even Saturated Carboxylic Acids (C10H19O2H to C20H39O2H),
    Chemistry - A European Journal 15 (2009) 13141–13149 ( abstract )
  170. A. Bosak et al.,
    Lattice dynamics of stishovite from powder inelastic X-ray scattering,
    Geophysical Research Letters 36 (2009) L19309 ( abstract )
  171. Tao Yang, Xiao-Dong Wen, Yong-Wang Li, Jianguo Wang and Haijun Jiao,
    Interaction of alkali metals with the Fe3O4(1 1 1) Surface,
    Surface Science 603 (2009) 78–83 ( abstract )
  172. D. S. D.. Gunn, D. Kupper, S. J. Jenkins and J. A. C. Bland,
    Adsorbate influence on the coercive field of ultrathin Co/Cu{1 1 0},
    Surface Science 603 (2009) L45–L48 ( abstract )
  173. Xue-Rong Shi et al.,
    Structure and stability of β-Mo2C bulk and surfaces: A density functional theory study,
    Surface Science 603 (2009) 852–859 ( abstract )
  174. Sheng-Guang Wang, Dong-Bo Cao, Yong-Wang Li, Jianguo Wang, Haijun Jiao,
    Reactivity of surface OH in CH4 reforming reactions on Ni(1 1 1): A density functional theory calculation,
    Surface Science 603 (2009) 2600–2606 ( abstract )
  175. Wenhua Chen et al.,
    Adsorption and decomposition of NO on O-covered planar and faceted Ir(2 1 0),
    Surface Science 603 (2009) 3136–3144 ( abstract )
  176. Yi Liu et al.,
    The Antimony-Based Type I Clathrate Compounds Cs8Cd18Sb28 and Cs8Zn18Sb28,
    Angewandte Chemie International Edition 48 (2009) 5305–5308 ( abstract )
  177. Jung Hoon Choi, Yoon Jeong Choi, Jung Woo Lee, Weon Ho Shin and Jeung Ku Kang,
    Tunability of electronic band gaps from semiconducting to metallic states via tailoring Zn ions in MOFs with Co ions,
    Physical Chemistry Chemical Physics 11 (2009) 628–631 ( abstract )
  178. Sylvian Cadars, Darren H. Brouwer and Bradley F. Chmelka,
    Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29Si-O-29Si scalar couplings,
    Physical Chemistry Chemical Physics 11 (2009) 1825–1831 ( abstract )
  179. Elodie Salager, Robin S. Stein, Chris J. Pickard, Benedicte Elena and Lyndon Emsley,
    Powder NMR crystallography of thymol,
    Physical Chemistry Chemical Physics 11 (2009) 2610–2621 ( abstract )
  180. Lena Seyfarth and Jurgen Senker,
    An NMR crystallographic approach for the determination of the hydrogen substructure of nitrogen bonded protons,
    Physical Chemistry Chemical Physics 11 (2009) 3522–3531 ( abstract )
  181. Jonathan P. Bradley, Carmen Tripon, Claudiu Filip and Steven P. Brown,
    Determining relative protonproton proximities from the build-up of two-dimensional correlation peaks in 1H double-quantum MAS NMR: insight from multi-spin density-matrix simulations,
    Physical Chemistry Chemical Physics 11 (2009) 6941–6952 ( abstract )
  182. Jianfeng Zhu, Amanda J. Geris and Gang Wu,
    Solid-state 17O NMR as a sensitive probe of keto and gem-diol forms of α-keto acid derivatives,
    Physical Chemistry Chemical Physics 11 (2009) 6972–6980 ( abstract )
  183. Rebecca P. Chapman and David L. Bryce,
    Application of multinuclear magnetic resonance and gauge-including projector-augmented-wave calculations to the study of solid group 13 chlorides,
    Physical Chemistry Chemical Physics 11 (2009) 6987–6998 ( abstract )
  184. Alan Wong et al.,
    High-resolution 17O double-rotation NMR characterization of ring and non-ring oxygen in vitreous B2O3,
    Physical Chemistry Chemical Physics 11 (2009) 7061–7068 ( abstract )
  185. Luke A. O'Dell and Robert W. Schurko,
    Static solid-state 14N NMR and computational studies of nitrogen EFG tensors in some crystalline amino acids,
    Physical Chemistry Chemical Physics 11 (2009) 7069–7077 ( abstract )
  186. Cory M. Widdifield and David L. Bryce,
    Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2,
    Physical Chemistry Chemical Physics 11 (2009) 7120–7122 ( abstract )
  187. Run Long, Ying Dai, Guo Meng and Baibiao Huang,
    Energetic and electronic properties of X- (Si, Ge, Sn, Pb) doped TiO2 from first-principles,
    Physical Chemistry Chemical Physics 11 (2009) 8165–8172 ( abstract )
  188. David Chiche et al.,
    Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding,
    Physical Chemistry Chemical Physics 11 (2009) 11310–11323 ( abstract )
  189. Peter J. Pallister, Igor L. Moudrakovski and John A. Ripmeester,
    Mg-25 ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds,
    Physical Chemistry Chemical Physics 11 (2009) 11487–11500 ( abstract )
  190. M. Kasunic, A. Meden, S. D. Skapin, D. Suvorov and A. Golobic,
    Order-disorder of oxygen anions and vacancies in solid solutions of La2TiO5 and La4Ga2O9,
    Acta Crystallographica Section B 65 (2009) 558–566 ( abstract )
  191. Li-Ping Feng, Zheng-Tang Liu and Bing Xu,
    Ab initio modeling of electronic and optical properties of hafnium silicates,
    Computational Materials Science 44 (2009) 929–932 ( abstract )
  192. C.T. Zhou et al.,
    First principles study on the structural properties and electronic structure of X2B (X = Cr, Mn, Fe, Co, Ni, Mo and W) compounds,
    Computational Materials Science 44 (2009) 1056–1064 ( abstract )
  193. C.X. Yan, Y. Dai, B.B. Huang, R. Long, M. Guo,
    Shallow donors in diamond: Be and Mg,
    Computational Materials Science 44 (2009) 1286–1290 ( abstract )
  194. Run Long, Ying Dai and Baibiao Huang,
    Structural and electronic properties of iodine-doped anatase and rutile TiO2,
    Computational Materials Science 45 (2009) 223–228 ( abstract )
  195. Dongliang Liu, Yongzhong Jin and Jianguo Deng,
    Ab initio calculations of the relationship between the alpha alumina toughness and its electronic structure under pressure,
    Computational Materials Science 45 (2009) 310–314 ( abstract )
  196. Naisheng Xing, Yuhua Gong, Wei Zhang, Jianmin Dong and Hua Li,
    First-principle prediction of half-metallic properties for the Heusler alloys V2YSb (Y = Cr, Mn, Fe, Co),
    Computational Materials Science 45 (2009) 489–493 ( abstract )
  197. C. T. Zhou et al.,
    First principles study on the elastic properties and electronic structures of (Fe, Cr)3C,
    Computational Materials Science 45 (2009) 986–992 ( abstract )
  198. A. Boudali, B. Amrani, M. Driss khodja, A. Abada, K. Amara,
    First-principles study of structural, elastic, electronic, and thermal properties of LaAlO3 perovskite,
    Computational Materials Science 45 (2009) 1068–1072 ( abstract )
  199. Hongping Xiang, Jinping Wang, Jian Meng, Zhijian Wu,
    Ferrimagnetic and semiconducting CaCu3Fe2Sb2O12 by first principles,
    Computational Materials Science 46 (2009) 307–309 ( abstract )
  200. Guoqiang Qin,
    Structural, electronic and optical properties of Sn1-xSbxO2,
    Computational Materials Science 46 (2009) 418–424 ( abstract )
  201. Jin-Liang Zang, Quanzi Yuan, Feng-Chao Wang and Ya-Pu Zhao,
    A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD and first principle simulations,
    Computational Materials Science 46 (2009) 621–625 ( abstract )
  202. Liu Xu, Lu Wencong, Peng Chunrong, Su Qiang and Guo Jin,
    Two semi-empirical approaches for the prediction of oxide ionic conductivities in ABO3 perovskites,
    Computational Materials Science 46 (2009) 860–868 ( abstract )
  203. K. Haddadi, A. Bouhemadou, L. Louail, F. Rahal and S. Maabed,
    Prediction study of the structural, elastic and electronic properties of ANSr3 (A = As, Sb and Bi),
    Computational Materials Science 46 (2009) 881–886 ( abstract )
  204. Jun Cai, Erjun Zhao and Zhijian Wu,
    First principles investigation on the structural, mechanical and electronic properties of OsC2,
    Computational Materials Science 46 (2009) 1098–1101 ( abstract )
  205. Yang Yang, Hao Lu, Chun Yu and Jun-Mei Chen,
    First-principles calculations of structural, electronic and elastic properties of Ca2MgSi2O7,
    Computational Materials Science 47 (2009) 35–40 ( abstract )
  206. Tian-hui Ma et al.,
    Electronic and optical properties of orthorhombic LiInS2 and LiInSe2: A density functional theory investigation,
    Computational Materials Science 47 (2009) 99–105 ( abstract )
  207. Timo Jacob,
    Electrochemical surface faceting of Re(11-21),
    Electrochimica Acta 54 (2009) 5023–5029 ( abstract )
  208. Alexandra Friedrich et al.,
    Compression behaviour of nitridocarbidosilicates M2[Si4N6C] M=Y, Ho, Er studied with X-ray diffraction and ab initio calculations,
    Journal of Physics and Chemistry of Solids 70 (2009) 97–106 ( abstract )
  209. Gobinda Gopal Khan, N.R.Bandyopadhyay, A.Basumallick,
    Ab-initio pseudopotential study of electronic structure and chemisorption of oxygen on aluminium surface,
    Journal of Physics and Chemistry of Solids 70 (2009) 298–302 ( abstract )
  210. C. X. Yan et al.,
    Effect of excess hydrogen on the electronic properties of passivated diamond,
    Journal of Physics and Chemistry of Solids 70 (2009) 307–311 ( abstract )
  211. Aimin Hao et al.,
    Study of structural stabilities and optical properties of HgTe under high pressure,
    Journal of Physics and Chemistry of Solids 70 (2009) 433–438 ( abstract )
  212. F. Espinosa-Magana et al.,
    Electron energy-loss spectroscopy of LiMn2O4, LiMn1.6Ti0.4O4 and LiMn1.5Ni0.5O4,
    Journal of Physics and Chemistry of Solids 70 (2009) 972–977 ( abstract )
  213. B. Liu, J. Y. Wang, F. Z. Li, Q. F. Tong, Y. C. Zhou,
    Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride,
    Journal of Physics and Chemistry of Solids 70 (2009) 982–988 ( abstract )
  214. B. Andriyevsky, M.Romanyuk, V.Stadnyk,
    Simulation of elasto optical properties of K2SO4 crystals,
    Journal of Physics and Chemistry of Solids 70 (2009) 1109–1112 ( abstract )
  215. Zhigang Zhu et al.,
    Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach,
    Journal of Physics and Chemistry of Solids 70 (2009) 1248–1255 ( abstract )
  216. Huiyang Gou, Zhibin Wang, Jingwu Zhang, Shuting Yan and Faming Gao,
    Structural Stability and Elastic and Electronic Properties of Rhenium Borides: First Principle Investigations,
    Inorganic Chemistry 48 (2009) 581–587 ( abstract )
  217. Cheng Rong et al.,
    Aluminoborates with Open Frameworks: Syntheses, Structures, and Properties,
    Inorganic Chemistry 48 (2009) 3650–3659 ( abstract )
  218. Pei-Xin Li, Chun-Li Hu, Qi-Pu Lin, Na Zhao and Jiang-Gao Mao,
    New Types of 3D Organically Templated Zn2+/Cd2+-Cu+ Mixed Metal Sulfites,
    Inorganic Chemistry 48 (2009) 5454–5461 ( abstract )
  219. Sheng-Ping Guo et al.,
    A Series of New Infrared NLO Semiconductors, ZnY6Si2S14, AlxDy3(SiyAl1-y)S7, and Al0.33Sm3SiS7,
    Inorganic Chemistry 48 (2009) 7059–7065 ( abstract )
  220. Zhen-Lan Fang et al.,
    Structural, Luminescent, and Magnetic Properties of Three Novel Three-Dimensional Metal-Organic Frameworks Based on Hexadentate N,N'-bis(4-picolinoyl)hydrazine,
    Inorganic Chemistry 48 (2009) 7691–7697 ( abstract )
  221. Xi Liu and Kun-Lin Huang,
    A 12-Connected Dodecanuclear Copper Cluster with Yellow Luminescence,
    Inorganic Chemistry 48 (2009) 8653–8655 ( abstract )
  222. Yong-Mook Kang, Seung-Bum Suh, Yang-Soo Kim,
    First-Principle Calculation-Assisted Structural Study on the Nanoscale Phase Transition of Si for Li-Ion Secondary Batteries,
    Inorganic Chemistry 48 (2009) 11631–11635 ( abstract )
  223. Fernando Alvarez-Ramirez,
    First Principles Studies of Fe-Containing Aluminosilicate and Aluminogermanate Nanotubes,
    Journal of Chemical Theory Computation 5 (2009) 3224–3231 ( abstract )
  224. Eva M. Garcia-Frutos et al.,
    Crystal structure and charge-transport properties of N-trimethyltriindole: Novel p-type organic semiconductor single crystals,
    Organic Electronics 10 (2009) 643–652 ( abstract )
  225. Takeo Ohsawa et al.,
    Electronic States in Zinc Magnesium Oxide Alloy Semiconductors: Hard X-ray Photoemission Spectroscopy and Density Functional Theory Calculations,
    Chemistry of Materials 21 (2009) 144–150 ( abstract )
  226. Juanfang Ruan et al.,
    Structural Characterization of Interlayer Expanded Zeolite Prepared From Ferrierite Lamellar Precursor,
    Chemistry of Materials 21 (2009) 2904–2911 ( abstract )
  227. Konstantin B. Borisenko, Yixin Chen, Se Ahn Song and David J. H. Cockayne,
    Nanoscale Phase Separation and Building Blocks of Ge2Sb2Te5N and Ge2Sb2Te5N2 Thin Films,
    Chemistry of Materials 21 (2009) 5244–5251 ( abstract )
  228. C. X. Yan, Y. Dai, M. Guo, B. B. Huang and D. H. Liu,
    Theoretical characterization of carrier compensation in P-doped diamond,
    Applied Surface Science 255 (2009) 3994–4000 ( abstract )
  229. J.X. Guo et al.,
    First-principles calculations of hydrogen molecule adsorption on Ti (0001)-(2x1) surface,
    Applied Surface Science 255 (2009) 7512–7516 ( abstract )
  230. Y. D. Su et al.,
    Stress induced preferred orientation and phase transition for ternary WCxNy thin films,
    Applied Surface Science 255 (2009) 8164–8170 ( abstract )
  231. M. F. Yan, Y. Q. Wu, R. L. Liu,
    Plasticity and ab initio characterizations on Fe4N produced on the surface of nanocrystallized 18Ni-maraging steel plasma nitrided at lower temperature,
    Applied Surface Science 255 (2009) 8902–8906 ( abstract )
  232. W. Gao, M. Zhao, Q. Jiang,
    Electronic properties of single-molecule junction: Effect of the molecular distortion,
    Applied Surface Science 255 (2009) 9259–9263 ( abstract )
  233. Wei Li, Jun-fang Chen and Teng Wang,
    Study of GaN adsorption on the Si surface,
    Applied Surface Science 256 (2009) 191–193 ( abstract )
  234. Liping Xue et al.,
    Growth, Structures, and Properties of Li2Zn2(MoO4)3 and Co-doped Li2Zn2(MoO4)3,
    Crystal Growth and Design 9 (2009) 914–920 ( abstract )
  235. Shuo Lu, Jia-Xiang Shang and Yue Zhang,
    Structure and magnetic properties of Fe4/Cun (n=2,4) superlattices from first-principles study,
    Journal of Magnetism and Magnetic Materials 321 (2009) 321–324 ( abstract )
  236. Xingtao Jia, Wei Yang, Minghui Qin and Jianping Li,
    Structure and magnetism in Mn-doped zirconia: Density-functional theory studies,
    Journal of Magnetism and Magnetic Materials 321 (2009) 2354–2358 ( abstract )
  237. Hongzhi Luo et al.,
    Effect of the main-group elements on the electronic structures and magnetic properties of Heusler alloys Mn2NiZ (Z=In, Sn, Sb),
    Journal of Magnetism and Magnetic Materials 321 (2009) 4063–4066 ( abstract )
  238. Wen Gu et al.,
    Studies of the electronic and optical properties of BaMxO1-x (M = S, Se, Te) using first-principle calculations,
    Optics Communications 282 (2009) 48–52 ( abstract )
  239. Feng Peng, Qiang Liu, Hongzhi Fu and Xiangdong Yang,
    Electronic and thermodynamic properties of ReB2 under high pressure and temperature,
    Solid State Communications 149 (2009) 56–59 ( abstract )
  240. Yi Chen, Jiang Shen and Nan-xian Chen,
    The effect of Mo atoms in ternary nitrides with η-type structure,
    Solid State Communications 149 (2009) 121–125 ( abstract )
  241. V.V. Atuchin et al.,
    Electronic structure of LiGaS2,
    Solid State Communications 149 (2009) 572–575 ( abstract )
  242. K. Haddadi, A. Bouhemadou, L. Louail and Y. Medkour,
    Structural, elastic and electronic properties of XNCa3 (X = Ge, Sn and Pb) compounds,
    Solid State Communications 149 (2009) 619–624 ( abstract )
  243. Ying Cui, Hao Du and Lishi Wen,
    Origin of visible-light-induced photocatalytic properties of S-doped anatase TiO2 by first-principles investigation,
    Solid State Communications 149 (2009) 634–637 ( abstract )
  244. Liang Wang, Xiaoshuang Chen, Wei Lu, Yan Huang and Jijun Zhao,
    Optical properties of amorphous III-V compound semiconductors from first principles study,
    Solid State Communications 149 (2009) 638–640 ( abstract )
  245. C. Wang et al.,
    First-principles calculations on the mechanical properties of niobium nitrides,
    Solid State Communications 149 (2009) 725–728 ( abstract )
  246. Y. Medkour, A. Roumili, M. Boudissa and D. Maouche,
    Structural, elastic and electronic properties of ACTi3 (A=Al, In and Tl) antiperovskite,
    Solid State Communications 149 (2009) 919–922 ( abstract )
  247. Y. Zhu et al.,
    Theoretical study of the properties of PtN2 with pyrite and marcasite structures,
    Solid State Communications 149 (2009) 1021–1024 ( abstract )
  248. Jihua Zhang, Jianwen Ding, Yunli Zhang,
    Electronic and optical properties of Ti3+ doped α-Al2O3 crystals: First-principles calculations,
    Solid State Communications 149 (2009) 1188–1192 ( abstract )
  249. Li Guan et al.,
    Relaxation and electronic states of Au(100), (110) and (111) surfaces,
    Solid State Communications 149 (2009) 1561–1564 ( abstract )
  250. J. Feng et al.,
    Optical properties of new photovoltaic materials: AgCuO2 and Ag2Cu2O3,
    Solid State Communications 149 (2009) 1569–1573 ( abstract )
  251. Yadong Dai, Guanghui Zhao, Liling Guo and Hanxing Liu,
    First-principles study of the difference in permittivity between Ba(Mg1/3Ta2/3)O3 and Ba(Mg1/3Nb2/3)O3,
    Solid State Communications 149 (2009) 791–794 ( abstract )
  252. Yan-Ling Li and Zhi Zeng,
    Potential ultra-incompressible material ReN: First-principles prediction,
    Solid State Communications 149 (2009) 1591–1595 ( abstract )
  253. A. Bouhemadou,
    Elastic properties of mono- and polycrystalline RCRh3 (R=Sc, Y, La and Lu) under pressure effect,
    Solid State Communications 149 (2009) 1658–1662 ( abstract )
  254. Y. Medkour, A. Roumili, D. Maouche, and A. Saoudi,
    A first-principles study on the structural, elastic and electronic properties of AlCSc3 and AlNSc3,
    Solid State Communications 149 (2009) 1840–1842 ( abstract )
  255. Wei Liu, Chuncheng Wang, Jie Cui, Zhen-Yong Man,
    Ab initio calculations of the CaTiO3 (111) polar surfaces,
    Solid State Communications 149 (2009) 1871–1876 ( abstract )
  256. Hongzhi Fu et al.,
    Static compressibility, thermal expansion and elastic anisotropy of Zr2SC single crystals,
    Solid State Communications 149 (2009) 2110–2114 ( abstract )
  257. Feng Peng, Dong Chen, Xiangdong Yang,
    First-principles calculations on elasticity of OsN2 under pressure,
    Solid State Communications 149 (2009) 2135–2138 ( abstract )
  258. B. Ghebouli et al.,
    First-principles study of structural, elastic, electronic and optical properties of SrMO3 (M=Ti and Sn),
    Solid State Communications 149 (2009) 2244–2249 ( abstract )
  259. X. L. Han, Q. Wang, D. L. Sun, T. Sun, Q. Guo,
    First-principles study of hydrogen diffusion in alpha Ti,
    International Journal of Hydrogen Energy 34 (2009) 3983–3987 ( abstract )
  260. Yibin Li, Jihuai Wu, Yunfang Huang, Miaoliang Huang and Jianming Lin,
    Photocatalytic water splitting on new layered perovskite A2.33Sr0.67Nb5O14.335 (A = K, H),
    International Journal of Hydrogen Energy 34 (2009) 7927–7933 ( abstract )
  261. Chung-Kiak Poh, Zaiping Guo, Hua-Kun Liu,
    Real-time measurement of desorption temperature and kinetics of magnesium hydride powder sample based on optical reflection,
    International Journal of Hydrogen Energy 34 (2009) 9168–9172 ( abstract )
  262. Yongchang Chen, Chuying Ouyang, Siqi Shi, Zhaolin Sun and Lijuan Song,
    Density functional theory study of Ir atom deposited on γ-Al2O3 (001) surface,
    Physics Letters A 373 (2009) 277–281 ( abstract )
  263. A. Boudali et al.,
    First-principles study of structural, elastic, electronic, and thermal properties of SrTiO3 perovskite cubic,
    Physics Letters A 373 (2009) 879–884 ( abstract )
  264. K. Haddadi, A. Bouhemadou, L. Louail, S. Maabed, D. Maouche,
    Structural and elastic properties under pressure effect of the cubic antiperovskite compounds ANCa3 (A = P, As, Sb, and Bi),
    Physics Letters A 373 (2009) 1777–1781 ( abstract )
  265. L. Zhu, K.L. Yao, Z.L. Liu, D.H. Zhang,
    Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations,
    Physics Letters A 373 (2009) 2374–2381 ( abstract )
  266. Tingyu Liu, Jun Chen and Feinan Yan,
    Optical polarized properties related to the oxygen vacancy in the CaMoO4 crystal,
    Journal of Luminescence 129 (2009) 101–104 ( abstract )
  267. Jing Zhu, Wen-Dan Cheng, Hao Zhang, Yu-De Wang,
    Two potassium rare-earth polyphosphates KLn(PO3)4 (Ln=Ce, Eu): Structural, optical, and electronic properties,
    Journal of Luminescence 129 (2009) 1326–1331 ( abstract )
  268. Cuikun Lin, Cuimiao Zhang and Jun Lin,
    Sol-gel derived Y2O3 as an efficient bluish-white phosphor without metal activator ion,
    Journal of Luminescence 129 (2009) 1469–1474 ( abstract )
  269. Helen Armstrong, D. P. Halliday and Damian P. Hampshire,
    Photoluminescence of gold, copper and niobium as a function of temperature,
    Journal of Luminescence 129 (2009) 1610–1614 ( abstract )
  270. Xiao-Lin Hu, Jun-Qian Li, Yong-Fan Zhang, Yi Li, Chun-Li Hu, Kai-Ning Ding,
    Time-dependent density functional theory study on spectrum properties of Mg-doped GaN,
    Chemical Physics Letters 468 (2009) 83–89 ( abstract )
  271. Kunpeng Wang, Chunsheng Shi, Naiqin Zhao, Xiwen Du, Jiajun Li,
    First-principles study of the B- or N-doping effects on chemical bonding characteristics between magnesium and single-walled carbon nanotubes,
    Chemical Physics Letters 469 (2009) 145–148 ( abstract )
  272. Yanling Li and Zhi Zeng,
    New potential super-incompressible phase of ReN2,
    Chemical Physics Letters 474 (2009) 93–96 ( abstract )
  273. Riccarda Caputo, Adem Tekin, Wieslawa Sikora, Andreas Zuttel,
    First-principles determination of the ground-state structure of Mg(BH4)2,
    Chemical Physics Letters 480 (2009) 203–209 ( abstract )
  274. Qiang Chen et al.,
    Active anatase (0 0 1)-like surface of hydrothermally synthesized titania nanotubes,
    Chemical Physics Letters 482 (2009) 134–138 ( abstract )
  275. Daisuke Masuyama, Takuji Oda, Satoshi Fukada and Satoru Tanaka,
    Chemical state and diffusion behavior of hydrogen isotopes in liquid lithium-lead,
    Chemical Physics Letters 483 (2009) 214–218 ( abstract )
  276. Xin-De Tang, Hong-Qi Ye, Hui Liu, Chen-Xia Ma and Zhi Zhao,
    A novel visible-light-driven photocatalyst Sm2InNbO7 for H2 or O2 evolution,
    Chemical Physics Letters 484 (2009) 48–53 ( abstract )
  277. S. Lozano-Perez, V. de Castro Bernal, R.J. Nicholls,
    Achieving sub-nanometre particle mapping with energy-filtered TEM,
    Ultramicroscopy 109 (2009) 1217–1228 ( abstract )
  278. Che R. Seabourne, Andrew J. Scott, Rik Brydson, Rebecca J. Nicholls,
    A systematic approach to choosing parameters for modelling fine structure in electron energy-loss spectroscopy,
    Ultramicroscopy 109 (2009) 1374–1388 ( abstract )
  279. Wen Lai Huang, Qingshan Zhu,
    DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states,
    Journal of Computational Chemistry 30 (2009) 183–190 ( abstract )
  280. Anmin Zheng, Shang-Bin Liu, Feng Deng,
    13C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models,
    Journal of Computational Chemistry 30 (2009) 222–235 ( abstract )
  281. Guo-Xu Zhang, Ying Xie, Hai-Tao Yu, Hong-Gang Fu,
    First-principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface,
    Journal of Computational Chemistry 30 (2009) 1785–1798 ( abstract )
  282. Wen Lai Huang,
    Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations,
    Journal of Computational Chemistry 30 (2009) 1882–1891 ( abstract )
  283. Erjun Zhao, Bo Hong, Jian Meng, Zhijian Wu,
    First principles investigation on the ultra-incompressible and hard TaN,
    Journal of Computational Chemistry 30 (2009) 2358–2363 ( abstract )
  284. P. R. Tulip and S. P. Bates,
    First principles determination of structural, electronic and lattice dynamical properties of a model dipeptide molecular crystal,
    Molecular Physics 107 (2009) 2201–2212 ( abstract )
  285. Zhipeng Ci and Yuhua Wang,
    Preparation, Electronic Structure, and Photoluminescence Properties of Eu2+-Activated Carbonate Sr1-xBaxCO3 for White Light-Emitting Diodes,
    Journal of Electrochemical Society 156 (2009) J267–J272 ( abstract )
  286. Ziqiang Jiang, Yuhua Wang, Zhipeng Ci, and Haiyan Jiao,
    Electronic Structure and Luminescence Properties of Yellow-Emitting Ca2GeO4:Ce3+,Li+ Phosphor for White Light-Emitting Diodes,
    Journal of Electrochemical Society 156 (2009) J317–J320 ( abstract )
  287. J. L. Gavartin et al.,
    Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach,
    Electrochemical Society Transactions 25 (2009) 1335–1344 ( abstract )
  288. A. Hachemi, A. Saoudi, L. Louail, D. Maouche, A. Bouguerra,
    Elasticity of the B2 phase and the effect of the B1-B2 phase transition on the elasticity of MgO,
    Phase Transitions 82 (2009) 87–97 ( abstract )
  289. K. Haddadi, A. Bouhemadou, L. Louail, D. Maouche,
    Ab initio study of structural, elastic, and high-pressure properties of rubidium halides RbX (X = F, Cl, Br and I),
    Phase Transitions 82 (2009) 266–279 ( abstract )
  290. Dong Chen et al.,
    First-Principles Calculations of Elastic Properties of Cubic Ni2MnGa,
    Chinese Physics Letters 26 (2009) 016201 ( abstract )
  291. Yun Jiang-Ni, Zhang Zhi-Yong, Yan Jun-Feng and Zhao Wu,
    Electronic Structure and Optical Properties of La-Doped SrTiO3 and Sr2TiO4 by Density Function Theory,
    Chinese Physics Letters 26 (2009) 017107 ( abstract )
  292. Guo-Liang Xu et al.,
    Theoretical Study of Elastic Properties of Tungsten Disilicide,
    Chinese Physics Letters 26 (2009) 046302 ( abstract )
  293. Chen Jie, Li Yan, Shang Jia-Xiang and Xu Hui-Bin,
    Site Preference and Alloying Effect of Excess Ni in NiMnGa Shape Memory Alloys,
    Chinese Physics Letters 26 (2009) 047101 ( abstract )
  294. Guo-Liang Xu et al.,
    First-Principles Calculations of Elastic and Thermal Properties of Lanthanum Hexaboride,
    Chinese Physics Letters 26 (2009) 056201 ( abstract )
  295. Yun Jiang-Ni, Zhang Zhi-Yong, Yan Jun-Feng and Zhang Fu-Chun,
    Effect of In-Doping on Electronic Structure and Optical Properties of Sr2TiO4,
    Chinese Physics Letters 26 (2009) 067102 ( abstract )
  296. Hao Ai-Min et al.,
    First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure,
    Chinese Physics Letters 26 (2009) 077103 ( abstract )
  297. Zhu Zun-Lue et al.,
    First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide,
    Chinese Physics Letters 26 (2009) 086203 ( abstract )
  298. Cai Ying-Xiang and Xu Rui,
    Synthesizing Metastable Rocksalt-Type MgTe Based on High-Pressure Solid-State Phase Transition: A First-Principles Study,
    Chinese Physics Letters 26 (2009) 113101 ( abstract )
  299. Yu Jing-Xin, Fu Min, Ji Guang-Fu and Chen Xiang-Rong,
    Phase transition and thermodynamic properties of TiO2 from first-principles calculations,
    Chinese Physics B 18 (2009) 269–274 ( abstract )
  300. Shi Li-Bin, Li Ming-Biao, Ren Jun-Yuan, Wang Li-Jin and Xu Cui-Yan,
    A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles,
    Chinese Physics B 18 (2009) 726–733 ( abstract )
  301. Liu Hong-Xia, Zhang He-Ming, Hu Hui-Yong and Song Jiu-Xu,
    Structural feature and electronic property of an (8, 0) carbonsilicon carbide nanotube heterojunction,
    Chinese Physics B 18 (2009) 734–737 ( abstract )
  302. Chen Dong et al.,
    First-principles calculations of elasticity and thermodynamic properties of LaNi5 crystal under pressure,
    Chinese Physics B 18 (2009) 738–743 ( abstract )
  303. Guo-Liang Xu et al.,
    First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy,
    Chinese Physics B 18 (2009) 744–748 ( abstract )
  304. Xiao-Jiao San et al.,
    Spin-polarized electronic properties of NiHe0.25 under pressure,
    Chinese Physics B 18 (2009) 1201–1206 ( abstract )
  305. Zhang Wei, Cheng Yan, Zhu Jun and Chen Xiang-Rong,
    Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations,
    Chinese Physics B 18 (2009) 1207–1213 ( abstract )
  306. Zhang Fu-Chun, Zhang Zhi-Yong, Zhang Wei-Hu, Yan Jun-Feng and Yong Jiang-Ni,
    First-principles study of the electronic and optical properties of ZnO nanowires,
    Chinese Physics B 18 (2009) 2508–2513 ( abstract )
  307. Yun Jiang-Ni and Zhang Zhi-Yong,
    Electronic structure and optical properties of Nb-doped Sr2TiO4 by density function theory calculation,
    Chinese Physics B 18 (2009) 2945–2952 ( abstract )
  308. Xu Guo-Liang, Chen Jing-Dong, Xia Yao-Zheng and Liu Xue-Feng,
    Pseudo-potential investigations of structural, elastic and thermal properties of tungsten disilicide,
    Chinese Physics B 18 (2009) 3495–3499 ( abstract )
  309. Yang Ze-Jin et al.,
    Electronic, thermodynamic and elastic properties of pyrite RuO2,
    Chinese Physics B 18 (2009) 4981–4987 ( abstract )
  310. Frederic Bejina, Marc Blanchard, Kate Wright, G. David Price,
    A computer simulation study of the effect of pressure on Mg diffusion in forsterite,
    Physics of the Earth and Planetary Interiors 172 (2009) 13–19 ( abstract )
  311. Lei Liu et al.,
    Elastic properties of hydrous forsterites under high pressure: First-principle calculations,
    Physics of the Earth and Planetary Interiors 176 (2009) 89–97 ( abstract )
  312. Hongzhi Fu, Wen Fang Liu, Feng Peng, Tao Gao,
    Theoretical investigations of structural, elastic and thermodynamic properties for PtN2 under high pressure,
    Physica B: Condensed Matter 404 (2009) 41–46 ( abstract )
  313. Lei Wang and Deren Yang,
    Structure of Ge-O complexes in Czochralski silicon,
    Physica B: Condensed Matter 404 (2009) 58–60 ( abstract )
  314. K. Ragavendran, Daniel Sherwood and Bosco Emmanuel,
    Observation of self-regulating response in LixMyMn2-yO4 (M=Mn, Ni): A study using density functional theory,
    Physica B: Condensed Matter 404 (2009) 248–250 ( abstract )
  315. Qili Chen, Chaoqun Tang, Guang Zheng,
    First-principles study of TiO2 anatase (1 0 1) surfaces doped with N,
    Physica B: Condensed Matter 404 (2009) 1074–1078 ( abstract )
  316. X.H. Deng, W. Lu, Y.M. Hu and H.S. Gu,
    The elastic properties of hexagonal osmium under pressure: The first-principles investigations,
    Physica B: Condensed Matter 404 (2009) 1218–1221 ( abstract )
  317. S.F. Ding, X.P. Qu, G.H. Fan,
    First-principles study of Mg incorporation at wurtzite InN (0001) and (000-1) surfaces,
    Physica B: Condensed Matter 404 (2009) 1279–1282 ( abstract )
  318. Haiyan Zhang et al.,
    First-principles study on electronic structures and color centers in BaWO4 crystal with barium vacancy,
    Physica B: Condensed Matter 404 (2009) 1538–1543 ( abstract )
  319. C. T. Zhou et al.,
    The stability and elastic constants of X2Ni3Si (X=Ti, Mo and W): The novel ternary metal silicides,
    Physica B: Condensed Matter 404 (2009) 1701–1704 ( abstract )
  320. Bai-Ru Yu, Jun-Wei Yang, Hua-Zhong Guo, Guang-Fu Ji, Xiang-Rong Chen,
    Phase transition and elastic properties of BeO under pressure from first-principles calculations,
    Physica B: Condensed Matter 404 (2009) 1940–1946 ( abstract )
  321. S. T. Li, Z. Ren, X. H. Zhang, C. M. Cao,
    Electronic structure and magnetism of Mn2CuAl: A first-principles study,
    Physica B: Condensed Matter 404 (2009) 1965–1968 ( abstract )
  322. K. Ragavendran, D. Sherwood, D. Vasudevan, Bosco Emmanuel,
    On the observation of a huge lattice contraction and crystal habit modifications in LiMn2O4 prepared by a fuel assisted solution combustion,
    Physica B: Condensed Matter 404 (2009) 2166–2171 ( abstract )
  323. Hongsheng Zhao, Aimin Chang, Yunlan Wang,
    Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles,
    Physica B: Condensed Matter 404 (2009) 2192–2196 ( abstract )
  324. J. Feng et al.,
    Stability, thermodynamic and mechanical properties of the compounds in the AgSnO system,
    Physica B: Condensed Matter 404 (2009) 2461–2467 ( abstract )
  325. Feng Peng, Weimin Peng, Hongzhi Fu and Xiangdong Yang,
    Elasticity and thermodynamic properties of RuB2 under pressure,
    Physica B: Condensed Matter 404 (2009) 3363–3367 ( abstract )
  326. A. Bouhemadou, R. Khenata and B. Amrani,
    Structural and thermodynamic properties of the cubic perovskite BiAlO3,
    Physica B: Condensed Matter 404 (2009) 3534–3538 ( abstract )
  327. Jun-Wei Yang, Xiang-Rong Chen, Fen Luo and Guang-Fu Ji,
    First-principles calculations for elastic properties of OsB2 under pressure,
    Physica B: Condensed Matter 404 (2009) 3608–3613 ( abstract )
  328. Qijun Liu, Zhengtang Liu, Liping Feng and Bing Xu,
    First-principles study of structural, optical and elastic properties of cubic HfO2,
    Physica B: Condensed Matter 404 (2009) 3614–3619 ( abstract )
  329. Changlong Tan, Xiaohua Tian and Wei Cai,
    Martensitic transformation of TiNiPd high-temperature shape memory alloys: A first-principles study,
    Physica B: Condensed Matter 404 (2009) 3662–3665 ( abstract )
  330. Dong Chen et al.,
    Structural, elastic and thermal properties of the compound LaNi4.5Sn0.5,
    Physica B: Condensed Matter 404 (2009) 4162–4167 ( abstract )
  331. E. B. Lombardi,
    Boron-hydrogen complexes in diamond: Energy levels and metastable states,
    Physica B: Condensed Matter 404 (2009) 4525–4528 ( abstract )
  332. Jinghuai Zhang et al.,
    Effect of substituting cerium-rich mischmetal with lanthanum on microstructure and mechanical properties of die-cast MgAlRE alloys,
    Materials and Design 30 (2009) 2372–2378 ( abstract )
  333. J. Feng, B. Xiao, J.C. Chen, C.T. Zhou,
    Theoretical study on the stability and electronic property of Ag2SnO3,
    Solid State Sciences 11 (2009) 259–264 ( abstract )
  334. Zu-Fei Huang et al.,
    First-principles investigation on extraction of lithium ion from monoclinic LiMnO2,
    Solid State Sciences 11 (2009) 271–274 ( abstract )
  335. A. Bouhemadou, R. Khenata, F. Djabi,
    Structural, elastic, electronic and optical properties of the cubic perovskite BiAlO3,
    Solid State Sciences 11 (2009) 556–561 ( abstract )
  336. Peter J. Byrne, John E. Warren, Russell E. Morris and Sharon E. Ashbrook,
    Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations,
    Solid State Sciences 11 (2009) 1001–1006 ( abstract )
  337. Jian-Ping Zou et al.,
    Synthesis, crystal and band structures, and optical properties of a new supramolecular complex: [Hg6Sb4](InBr6)Br,
    Solid State Sciences 11 (2009) 1717–1721 ( abstract )
  338. A. Bouhemadou,
    Structural, electronic and elastic properties of MAX phases M2GaN (M = Ti, V and Cr),
    Solid State Sciences 11 (2009) 1875–1881 ( abstract )
  339. Wei-Long Zhang et al.,
    Syntheses, crystal and electronic structures of two new lead indium phosphates: Pb2In4P6O23 and Pb2InP3O11,
    Solid State Sciences 11 (2009) 2008–2015 ( abstract )
  340. Xiuwen Zhou, Tingyu Liu, Qiren Zhang, Fang Cheng, Hailing Qiao,
    First-principles study of cadmium vacancy in CdWO4 crystal,
    Solid State Sciences 11 (2009) 2071–2074 ( abstract )
  341. Ting Liao, Jingyang Wang, Yanchun Zhou,
    Chemical bonding and mechanical properties of M2AC (M = Ti, V, Cr, A = Al, Si, P, S) ceramics from first-principles investigations,
    Journal of Materials Research 24 (2009) 556–564 ( abstract )
  342. Ting Liao, Jingyang Wang, Meishuan Li, Yanchun Zhou,
    First-principles study of oxygen incorporation and migration mechanisms in T22AlC,
    Journal of Materials Research 24 (2009) 3190–3196 ( abstract )
  343. Jiemin Wang, Jingyang Wang, Fangzhi Li, Yanchun Zhou,
    Relationship between layered crystal structure and mechanical properties of M3AlN (M = Zr and Hf): A first-principles investigation,
    Journal of Materials Research 24 (2009) 3523–3532 ( abstract )
  344. Feng Peng, Dong Chen, Hongzhi Fu, Xinlu Cheng,
    Phase transition and elasticity of CdO under pressure,
    Physica Status Solidi (b) 246 (2009) 71–76 ( abstract )
  345. C. J. Pickard and R. J. Needs,
    Structures at high pressure from random searching,
    Physica Status Solidi (b) 246 (2009) 536–540 ( abstract )
  346. Feng Peng, Ligang Han, Hongzhi Fu, Xinlu Cheng,
    First-principles calculations on elasticity and the thermodynamic properties of TaC under pressure,
    Physica Status Solidi (b) 246 (2009) 1590–1596 ( abstract )
  347. Satoshi Nakamura, Tsuyoshi Maeda, Takahiro Wada,
    Electronic structure of stannite-type Cu2ZnSnSe4 by first principles calculations,
    Physica Status Solidi (c) 6 (2009) 1261–1265 ( abstract )
  348. Tsuyoshi Maeda, Takahiro Wada,
    Characteristics of chemical bond and vacancy formation in chalcopyrite-type CuInSe2 and related compounds,
    Physica Status Solidi (c) 6 (2009) 1312–1316 ( abstract )
  349. Yifan Kong, Daryoush Shiri, Andrei Buin,
    First-principle investigation of strain effects on the electronic properties of germanium nanowires,
    Physica Status Solidi (RRL) 3 (2009) 281–283 ( abstract )
  350. Xinyu Zhang et al.,
    Supreme shear modulus predicted in the monocarbide system: the RexW1-xC alloy,
    Physica Status Solidi (RRL) 3 (2009) 299–301 ( abstract )
  351. E. K. H. Salje et al.,
    eScience for molecular-scale simulations and the eMinerals project,
    Phil. Trans. R. Soc. A 367 (2009) 967–985 ( abstract )
  352. Bing Zhou, Barbara L. Sherriff and Tao Wang,
    27Al NMR spectroscopy at multiple magnetic fields and ab initio quantum modeling for kaolinite,
    American Mineralogist 94 (2009) 865–871 ( abstract )
  353. F. X. Zhang et al.,
    Structural transitions and electron transfer in coffinite, USiO4, at high pressure,
    American Mineralogist 94 (2009) 916–920 ( abstract )
  354. Gary J. Martin, Richard S. Cutting, David J. Vaughan and Michele C. Warren,
    Bulk and key surface structures of hematite, magnetite, and goethite: A density functional theory study,
    American Mineralogist 94 (2009) 1341–1350 ( abstract )
  355. Atsushi Yoshinari, Katsuya Ishida, Kei-ichiro Murai and Toshihiro Moriga,
    Crystal and electronic band structures of homologous compounds ZnkIn2Ok+3 by Rietveld analysis and first-principle calculation,
    Materials Research Bulletin 44 (2009) 432–436 ( abstract )
  356. Zhilong Wang, Yuhua Wang, Jiachi Zhang, and Yanghua Lu,
    The photoluminescence properties of Eu3+,Bi3+ co-doped yttrium oxysulfide phosphor under vacuum ultraviolet excitation,
    Materials Research Bulletin 44 (2009) 1183–1187 ( abstract )
  357. Yaling Su, Yutang Xiao, Xiang Fu, Yirong Deng, Feibai Zhang,
    Photocatalytic properties and electronic structures of iodine-doped TiO2 nanotubes,
    Materials Research Bulletin 44 (2009) 2169–2173 ( abstract )
  358. John Robertson,
    Band offsets and work function control in field effect transistors,
    Journal of Vacuum Science and Technology B 27 (2009) 277–285 ( abstract )
  359. L. Marques, S. Carvalho, F. Vaz, M. M. D. Ramos, L. Rebouta,
    ab-initio Study of the properties of Ti1-x-ySixAlyN solid solution,
    Vacuum 83 (2009) 1240–1243 ( abstract )
  360. Y. Medkour, A. Roumili, D. Maouche, L. Louail and K. Haddadi,
    Ab initio study of structural, electronic, and elastic properties of M2SbP (M = Ti, Zr, and Hf),
    The European Physical Journal B 68 (2009) 193–196 ( abstract )
  361. A. Bouhemadou, Y. Al-Douri, R. Khenata and K. Haddadi,
    Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4,
    The European Physical Journal B 71 (2009) 185–194 ( abstract )
  362. Abdelmadjid Bouhemadou,
    Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC,
    Central European Journal of Physics 7 (2009) 753–761 ( abstract )
  363. Jiawen Liu et al.,
    DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3,
    Central European Journal of Physics 7 (2009) 762–767 ( abstract )
  364. A. Bouhemadou,
    Calculated structural, electronic and elastic properties of M2GeC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W),
    Applied Physics A: Materials Science & Processing 96 (2009) 959–967 ( abstract )
  365. Y. Dai, Y. Kong, J.H. Li and B.X. Liu,
    Structural stability of high-pressure phase in the immiscible Cu-Nb system studied by lattice dynamics calculation,
    Journal of Alloys and Compounds 468 (2009) 299–302 ( abstract )
  366. Hongzhi Fu, Dehua Li, Feng Peng, Tao Gao, Xinlu Cheng,
    Structural and elastic properties of γTiAl under high pressure from electronic structure calculations,
    Journal of Alloys and Compounds 473 (2009) 255–261 ( abstract )
  367. Feng Peng, Yunxia Han, Hongzhi Fu and Xiangdong Yang,
    First-principles calculations on structure and elasticity of wurtzite-type indium nitride under pressure,
    Journal of Alloys and Compounds 475 (2009) 885–888 ( abstract )
  368. Dan Zhao et al.,
    Crystal and band structure of K2AlTi(PO4)3 with the langbeinite-type structure,
    Journal of Alloys and Compounds 477 (2009) 795–799 ( abstract )
  369. B. Winkler et al.,
    Reaction of titanium with carbon in a laser heated diamond anvil cell and reevaluation of a proposed pressure-induced structural phase transition of TiC,
    Journal of Alloys and Compounds 478 (2009) 392–397 ( abstract )
  370. X. G. Ma et al.,
    Structural stability and magnetism of γ'-Fe4N and CoFe3N compounds,
    Journal of Alloys and Compounds 480 (2009) 475–480 ( abstract )
  371. Erick A. Juarez-Arellano et al.,
    Stability field of the high-(P, T) Re2C phase and properties of an analogous osmium carbide phase,
    Journal of Alloys and Compounds 481 (2009) 577–581 ( abstract )
  372. Dongxu Li et al.,
    First-principle calculation on structures and properties of diamond-like B3C10N3 compound,
    Journal of Alloys and Compounds 481 (2009) 855–857 ( abstract )
  373. Can Wang et al.,
    The strengthening effect of Al atoms into MgAl alloy: A first-principles study,
    Journal of Alloys and Compounds 482 (2009) 540–543 ( abstract )
  374. Xiao-Wu Lei, Guo-Hua Zhong, Chun-Li Hu and Jiang-Gao Mao,
    Syntheses and crystal structures of Y7Co6Sn23 and RE5Co6Sn18 (RE = Sc, Ho),
    Journal of Alloys and Compounds 485 (2009) 124–131 ( abstract )
  375. Haimin Ding, Hui Li and Xiangfa Liu,
    Different elements-induced destabilisation of TiC and its application on the grain refinement of Mg-Al alloys,
    Journal of Alloys and Compounds 485 (2009) 285–289 ( abstract )
  376. Jun Lv, Zongyan Zhao, Zhaosheng Li, Jinhua Ye and Zhigang Zou,
    Preparation and photocatalytic property of LiCr(WO4)2,
    Journal of Alloys and Compounds 485 (2009) 346–350 ( abstract )
  377. Y. Yang, H. Lu, C. Yu, J. M. Chen,
    First-principles calculations of mechanical properties of TiC and TiN,
    Journal of Alloys and Compounds 485 (2009) 542–547 ( abstract )
  378. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
    First-principles calculation of impurity doping into Mg2Ge,
    Journal of Alloys and Compounds 485 (2009) 764–768 ( abstract )
  379. Y. D. Su et al.,
    Effects of bias voltage and annealing on the structure and mechanical properties of WC0.75N0.25 thin films,
    Journal of Alloys and Compounds 486 (2009) 357–364 ( abstract )
  380. Yu Benhai, Wang Chunlei, Song Xuanyu, Sun Qiuju, Chen Dong,
    Structural stability and mechanical property of WN from first-principles calculations,
    Journal of Alloys and Compounds 487 (2009) 556–559 ( abstract )
  381. Yansheng Yin, Weiwei Zhang, Shougang Chen and Shuaiqin Yu,
    Theoretical and experimental study on the electronic structure and optical absorption properties of nitrogen-doped nanometer TiO2,
    Materials Chemistry and Physics 113 (2009) 982–985 ( abstract )
  382. Hongzhi Fu, Weimin Peng and Tao Gao,
    Structural and elastic properties of ZrC under high pressure,
    Materials Chemistry and Physics 115 (2009) 789–794 ( abstract )
  383. Fang Kong, Chun-Li Hu, Ting Hu, Yong Zhou and Jiang-Gao Mao,
    Explorations of new phases in the GaIII/InIII-MoVI-SeIV/TeIV-O systems,
    Dalton Transactions (2009) 4962–4970 ( abstract )
  384. Dan Zhao et al.,
    Syntheses, crystal and electronic structures of compounds AM(PO4)2 (A = Sr, M = Ti, Sn; A = Ba, M = Sn),
    Dalton Transactions (2009) 5310–5318 ( abstract )
  385. Yong Zhou, Chun-Li Hu, Ting Hu, Fang Kong and Jiang-Gao Mao,
    Explorations of new second-order NLO materials in the AgI-MoVI/WVI-TeIV-O systems,
    Dalton Transactions (2009) 5747–5754 ( abstract )
  386. Philippe Knauth, Alan V. Chadwick, Pierre E. Lippens, Gerhard Auer,
    EXAFS Study of Dopant Ions with Different Charges in Nanocrystalline Anatase: Evidence for Space-Charge Segregation of Acceptor Ions,
    ChemPhysChem 10 (2009) 1238–1246 ( abstract )
  387. Lionel A. Truflandier, Iker Del Rosal, Bruno Chaudret, Romuald Poteau, Iann C. Gerber,
    Where does Hydrogen Adsorb on Ru Nanoparticles? A Powerful Joint 2H MAS-NMR/DFT Approach,
    ChemPhysChem 10 (2009) 2939–2942 ( abstract )
  388. Jerome Cuny et al.,
    Density Functional Theory Calculations of 95Mo NMR Parameters in Solid-State Compounds,
    ChemPhysChem 10 (2009) 3320–3329 ( abstract )
  389. Xi Liu, Kun-Lin Huang, Guo-Ming Liang, Ming-Sheng Wang and Guo-Cong Guo,
    Molecular design of luminescent halogeno-thiocyano-d10 metal complexes with in situ formation of the thiocyanate ligand,
    CrystEngComm 11 (2009) 1615–1620 ( abstract )
  390. Fei Yu, Jiu-Xun Sun, Rong-Gang Tian, Guang-Fu Ji, Wen-Jun Zhu,
    Structural transition of NaBH4 under high pressure: Ab initio calculations ,
    Chemical Physics 362 (2009) 135–139 ( abstract )
  391. Weihua Zhu, Tao Wei, Xiaowen Zhang, Heming Xiao,
    Density functional theory study of structural, vibrational, and thermodynamic properties of crystalline 2,4-dinitrophenol, 2,4-dinitroresorcinol, and 4,6-dinitroresorcinol,
    Journal of Molecular Structure: THEOCHEM 895 (2009) 131–137 ( abstract )
  392. Weihua Zhu, Xiaowen Zhang, Tao Wei, Heming Xiao,
    First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene, and 1,3,5-triamino-2,4,6-trinitrobenzene,
    Journal of Molecular Structure: THEOCHEM 900 (2009) 84–89 ( abstract )
  393. Hideyuki Tsuboi et al.,
    An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications,
    Journal of Molecular Structure: THEOCHEM 903 (2009) 11–22 ( abstract )
  394. Ting Liang, Wei-Xue Li and Hong Zhang,
    A first-principles study on the behavior of HCl inside SWCNT,
    Journal of Molecular Structure: THEOCHEM 905 (2009) 44–47 ( abstract )
  395. Weihua Zhu, Chunhong Shi, Heming Xiao,
    Density functional theory study of high-pressure behavior of crystalline hexanitrostilbene,
    Journal of Molecular Structure: THEOCHEM 910 (2009) 148–153 ( abstract )
  396. Jianmei Yuan and Yunqing Huang,
    First-principles study of a new type nanojunction: Finite length carbon chain inserted into half of a carbon nanotube,
    Journal of Molecular Structure: THEOCHEM 915 (2009) 63–68 ( abstract )
  397. Qian Xu, Zhe-ming Ni and Jiang-hong Mao,
    First principles study of microscopic structures and layer-anion interactions in layered double hydroxides intercalated various univalent anions,
    Journal of Molecular Structure: THEOCHEM 915 (2009) 122–131 ( abstract )
  398. D. Zhao et al.,
    Syntheses, crystal structures, energy bands, and optical characterizations of Na5Ln(MoO4)4 (Ln = Gd, Er),
    Journal of Molecular Structure 919 (2009) 178–184 ( abstract )
  399. Jian-Ping Zou et al.,
    Synthesis, crystal structure and optical properties of a novel 1D coordination polymer [Zn3(C7H2NO5)2.8(H2O)]n,
    Journal of Molecular Structure 921 (2009) 323–327 ( abstract )
  400. Dan Zhao et al.,
    Structure determination, electronic and optical properties of NaGe2P3O12 and Cs2GeP4O13,
    Journal of Molecular Structure 922 (2009) 127–134 ( abstract )
  401. Frederick G. Vogt et al.,
    Structural analysis of 5-fluorouracil and thymine solid solutions,
    Journal of Molecular Structure 932 (2009) 16–30 ( abstract )
  402. Zhijun Zuo, Wei Huang, Peide Han, Zhihong Li,
    Theoretical and experimental investigation of the influence of Co and Pd on the titanium dioxide phase transition by different calcined temperature,
    Journal of Molecular Structure 936 (2009) 118–124 ( abstract )
  403. Tao Yang et al.,
    Structure and energetics of hydrogen adsorption on Fe3O4(1 1 1),
    Journal of Molecular Catalysis A 302 (2009) 129–136 ( abstract )
  404. Seon-Hong Lee, Eiji Yamasue, Hideyuki Okumura, Keiichi N. Ishihara,
    Effect of oxygen and nitrogen concentration of nitrogen doped TiOx film as photocatalyst prepared by reactive sputtering,
    Applied Catalysis A: General 371 (2009) 179–190 ( abstract )
  405. Shoji Yamanaka, Toshihiro Yasunaga, Kosuke Yamaguchi and Masahiro Tagawa,
    Structure and superconductivity of the intercalation compounds of TiNCl with pyridine and alkali metals as intercalants,
    Journal of Materials Chemistry 19 (2009) 2573–2582 ( abstract )
  406. David Moser et al.,
    Structure and stability of high pressure synthesized MgTM hydrides (TM = Ti, Zr, Hf, V, Nb and Ta) as possible new hydrogen rich hydrides for hydrogen storage,
    Journal of Materials Chemistry 19 (2009) 8150–8161 ( abstract )
  407. Guogang Li et al.,
    Tm3+ and/or Dy3+ doped LaOCl nanocrystalline phosphors for field emission displays,
    Journal of Materials Chemistry 19 (2009) 8936–8943 ( abstract )
  408. Hiroyuki Yoshida, Yuji Watazu, Naoki Sato, Toshihiro Okamoto, Shigehiro Yamaguchi,
    Electronic structure of bis(benzo)pentathienoacene in gas and solid phase: ultraviolet photoemission spectroscopy and energy band calculation,
    Applied Physics A 95 (2009) 185–191 ( abstract )
  409. Fangzhi Li et al.,
    Crystal Structure and Electronic Structure of a Novel Hf3AlN Ceramic,
    Journal of the American Ceramic Society 92 (2009) 476–480 ( abstract )
  410. Chun-Hai Wang, Xi-Ping Jing, Lu Wang and Jing Lu,
    XRD and Raman Studies on the Ordering/Disordering of Ba(Mg1/3Ta2/3)O3,
    Journal of the American Ceramic Society 92 (2009) 1547–1551 ( abstract )
  411. Y. D. Su, C. Q. Hu, C. Wang, M. Wen, and W. T. Zheng,
    Relatively low temperature synthesis of hexagonal tungsten carbide films by N doping and its effect on the preferred orientation, phase transition, and mechanical properties,
    J. Vac. Sci. Technol. A 27 (2009) 167–173 ( abstract )
  412. Yue Chen, T. Hammerschmidt, D.G. Pettifor, Jia-Xiang Shang, Yue Zhang,
    Influence of vibrational entropy on structural stability of NbSi and MoSi systems at elevated temperatures,
    Acta Materialia 57 (2009) 2657–2664 ( abstract )
  413. Laura Lopez de la Torre et al.,
    High-pressure behavior of the ternary bismuth oxides Bi2Al4O9, Bi2Ga4O9 and Bi2Mn4O10,
    Journal of Solid State Chemistry 182 (2009) 767–777 ( abstract )
  414. S.-L. Yang et al.,
    Synthesis, crystal structure and optical properties of an indium phosphate K3In3P4O16,
    Journal of Solid State Chemistry 182 (2009) 855–861 ( abstract )
  415. Erjun Zhao, Jinping Wang, Jian Meng, Zhijian Wu,
    Ab initio study on the electronic and mechanical properties of ReB and ReC,
    Journal of Solid State Chemistry 182 (2009) 965–965 ( abstract )
  416. Min-Jie Li, Chun-Li Hu, Xiao-Wu Lei, Yong Zhou and Jiang-Gao Mao,
    Syntheses, crystal and electronic structures of three new potassium cadmium(II)/zinc(II) tellurides: K2Cd2Te3, K6CdTe4 and K2ZnTe2,
    Journal of Solid State Chemistry 182 (2009) 1245–1251 ( abstract )
  417. Shoji Yamanaka, Satoshi Izumi, Shoichi Maekawa, Keita Umemoto,
    Phase diagram of the LaSi binary system under high pressure and the structures of superconducting LaSi5 and LaSi10,
    Journal of Solid State Chemistry 182 (2009) 1991–2003 ( abstract )
  418. Dongmin Shi, Bin Wen, Roderick Melnik, Shan Yao and Tingju Li,
    First-principles studies of AlNi intermetallic compounds,
    Journal of Solid State Chemistry 182 (2009) 2664–2669 ( abstract )
  419. Raul Quesada Cabrera et al.,
    Pressure-induced structural transformations of the Zintl phase sodium silicide,
    Journal of Solid State Chemistry 182 (2009) 2535–2542 ( abstract )
  420. H. Tsuchihira, T. Oda, S. Tanaka,
    Derivation of potential model for LiAlO2 by simple and effective optimization of model parameters,
    Journal of Nuclear Materials 395 (2009) 112–119 ( abstract )
  421. Kideok D. Kwon, Keith Refson, Garrison Sposito,
    Zinc surface complexes on birnessite: A density functional theory study,
    Geochimica et Cosmochimica Acta 73 (2009) 1273–1284 ( abstract )
  422. Kideok D. Kwon, Keith Refson, Garrison Sposito,
    On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite,
    Geochimica et Cosmochimica Acta 73 (2009) 4142–4150 ( abstract )
  423. Jie Li et al.,
    Selection of Fluxing Agent for Coal Ash and Investigation of Fusion Mechanism: A First-Principles Study,
    Energy Fuels 23 (2009) 704–709 ( abstract )
  424. H. J. Du et al.,
    Hardness of α- and β-Si3-nCnN4 (n = 0, 1, 2, 3) crystals,
    Diamond and Related Materials 18 (2009) 72–75 ( abstract )
  425. E. B. Lombardi,
    Boron-hydrogen complexes in diamond and their vibrational properties,
    Diamond and Related Materials 18 (2009) 835–838 ( abstract )
  426. Debnarayan Jana, Li-Chyong Chen, Chun Wei Chen, Kuei-Hsien Chen,
    An ab-initio approach to the optical properties of CxNy single wall nanotubes ,
    Diamond and Related Materials 18 (2009) 1002–1005 ( abstract )
  427. D. Liu, J. Robertson,
    Oxygen vacancy levels and interfaces of Al2O3,
    Microelectronic Engineering 86 (2009) 1668–1671 ( abstract )
  428. Alexander A. Demkov, O. Sharia, X. Luo, G. Bersuker, J. Robertson,
    Modeling complexity of a complex gate oxide,
    Microelectronic Engineering 86 (2009) 1763–1766 ( abstract )
  429. Kai Wang et al.,
    Stability of Hydrogen-Bonded Supramolecular Architecture under High Pressure Conditions: Pressure-Induced Amorphization in Melamine-Boric Acid Adduct,
    Langmuir 25 (2009) 4787–4791 ( abstract )
  430. Guoqiang Qin, Dongchun Li, Zhijun Feng, Shimin Liu,
    First principles study on the properties of p-type conducting In:SnO2,
    Thin Solid Films 517 (2009) 3345–3349 ( abstract )
  431. Y. H. Zhang, J. Meng, X. Q. Zhang, Hui Li, C. A. Taft,
    Pressure effects on the structural, electronic, and optical properties of Sin@SWCNTs,
    International Journal of Quantum Chemistry 109 (2009) 1385–1395 ( abstract )
  432. H. Hirate et al.,
    Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH2,
    International Journal of Quantum Chemistry 109 (2009) 2793–2800 ( abstract )
  433. K. Horchani-Naifer, M. Ferid,
    Crystal structure, energy band and optical characterizations of praseodymium monophosphate PrPO4,
    Inorganica Chimica Acta 362 (2009) 1793–1796 ( abstract )
  434. Jian-Ping Zou et al.,
    Synthesis, crystal and band structures, and optical and magnetic properties of a 1D copper coordination polymer with chelidamic acid ligand,
    Inorganica Chimica Acta 362 (2009) 4843–4848 ( abstract )
  435. Hong-Ling Cui, Fen Luo, Xiang-Rong Chen, and Guang-Fu Ji,
    First-principle calculations of the structure and elastic properties of GaAs under pressure,
    Canadian Journal of Physics 87 (2009) 153–159 ( abstract )
  436. Hongzhi Fu, WenFang Liu, and Tao Gao,
    High-pressure phase transition and thermodynamic properties of MgSe: Ab initio study,
    Canadian Journal of Physics 87 (2009) 169–174 ( abstract )
  437. Hongliang Zhang et al.,
    A Facile, Low-Cost, and Scalable Method of Selective Etching of Semiconducting Single-Walled Carbon Nanotubes by a Gas Reaction,
    Advanced Materials 21 (2009) 813–816 ( abstract )
  438. Stewart F. Parker et al.,
    Vibrational spectroscopy of a compound with a CS7 ring,
    Journal of Raman Spectroscopy 40 (2009) 703–708 ( abstract )
  439. Meng-Kao Yeh, Nyan-Hwa Tai, and Bo-Yi Chen,
    Effects of anisotropic material property on the spring constant and the resonant frequency of atomic force microscope cantilever,
    Review of Scientific Instruments 80 (2009) 043705 ( abstract )
  440. Yiguang Wang, Jinling Li,
    Corrosion of barium aluminosilicates by water-vapour: An investigation from first principles ,
    Corrosion Science 51 (2009) 2126–2129 ( abstract )
  441. R. Garg et al.,
    Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors,
    Microelectronics Journal 40 (2009) 601–603 ( abstract )
  442. A. Miranda, J.L. Cuevas, A.E. Ramos, M. Cruz-Irisson,
    Quantum confinement effects on electronic properties of hydrogenated 3C-SiC nanowires,
    Microelectronics Journal 40 (2009) 796-798 ( abstract )
  443. Hai-Yan Wang et al.,
    Atomistic simulations of the elastic properties of helium bubble embedded aluminum,
    Nuclear Instruments and Methods in Physics Research Section B 267 (2009) 849–855 ( abstract )
  444. Haiyan Zhang et al.,
    First-principles study on electronic structures and absorption spectra for BaWO4 crystal containing barium vacancy,
    Nuclear Instruments and Methods in Physics Research Section B 267 (2009) 1056–1060 ( abstract )
  445. Jinghuai Zhang et al.,
    Microstructure, tensile properties, and creep behavior of high-pressure die-cast Mg-4Al-4RE-0.4Mn (RE = La, Ce) alloys,
    Journal of Materials Science 44 (2009) 2046–2054 ( abstract )
  446. Hongzhi Fu, Ying Lu, Wenfang Liu and Tao Gao,
    Pressure effects on elastic and thermodynamic properties of ZrB2,
    Journal of Materials Science 44 (2009) 5618–5626 ( abstract )
  447. Ming Wu et al.,
    Experiments and first principles calculations on the effects of hydrogen on the optical properties of ferroelectric materials,
    Journal of Materials Science 44 (2009) 5768–5772 ( abstract )
  448. Bin Liu, Jingyang Wang, Fangzhi Li, Hongqiang Nian, Yanchun Zhou,
    Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride,
    Journal of Materials Science 44 (2009) 6416–6422 ( abstract )
  449. Guo-Zhang Wang, Cheng-Rong Li, Jie Cui, Zhen-Yong Man,
    Ab initio study of ATiO3 (001) surfaces,
    Surface and Interface Analysis 41 (2009) 918–923 ( abstract )
  450. Jianping He, Wenzhong Lu, Xiaohong Wang,
    The Lattice Stabilities and Electronic Structure of BaxSr1-xTiO3 Solid Solutions by First-Principles Calculations,
    Ferroelectrics 388 (2009) 172–179 ( abstract )
  451. Konstantin B. Borisenko, Yixin Chen, Se Ahn Song, Duc Nguyen-Manh and David J.H. Cockayne,
    A concerted rational crystallization/amorphization mechanism of Ge2Sb2Te5,
    Journal of Non-Crystalline Solids 355 (2009) 2122–2126 ( abstract )
  452. P. Pannopard, P. Khongpracha, b, M. Probst and J. Limtrakul,
    Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis,
    Journal of Molecular Graphics and Modelling 28 (2009) 62–69 ( abstract )
  453. Weihua Zhu, Xiaowen Zhang, Tao Wei, Heming Xiao,
    DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine,
    Theoretical Chemistry Accounts 124 (2009) 179–186 ( abstract )
  454. A. Bouhemadou,
    Elastic, electronic and optical properties of the filled tetrahedral semiconductor α-LiCdAs,
    Materials Science in Semiconductor Processing 12 (2009) 198–205 ( abstract )
  455. Riccarda Caputo and Andreas Zuttel,
    First principles study of α-boron: can the B12 cage host hetero-atoms?,
    Molecular Physics 107 (2009) 1831–1842 ( abstract )
  456. A. J. Florence et al.,
    Structure determination from powder data: Mogul and CASTEP,
    Z. Kristallogr. Suppl. 30 (2009) 215–220 ( abstract )
  457. Li Bin Shi et al.,
    A study on strain affecting electronic structure of wurtzite ZnO by first principles,
    Modern Physics Letters 23 (2009) 2339–2352 ( abstract )
  458. M. Li, F. Sun, P. Zhang,
    Electronic and elastic properties of MgAl2O4 spinel at high isostatic pressure: first principle study,
    International Journal of Modern Physics B 23 (2009) 1695–1700 ( abstract )
  459. M. Li, F. Sun,
    Electronic and optical properties of MgV0.125Al1.875O4 by first principles,
    International Journal of Modern Physics B 23 (2009) 1701–1706 ( abstract )
  460. A. Roumili, Y. Medkour, D. Maouch,
    Elastic and electronic properties of Hf2SnC and Hf2SnN,
    International Journal of Modern Physics B 23 (2009) 5155–5161 ( abstract )
  461. Qiang Wang, YunGui Chen, ChaoLing Wu, MingDa Tao and JingGang Gai,
    Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2,
    Chinese Science Bulletin 54 (2009) 497–503 ( abstract )
  462. Liu Yi-Liang, Yang Bin-Wei, Jiang Gang,
    Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface,
    Acta Physico-Chimica Sinica 25 (2009) 435–440 ( abstract )
  463. Qi-Li Chen and Chao-Qun Tang,
    First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO2 Anatase (101) Surfaces,
    Acta Physico-Chimica Sinica 25 (2009) 915–920 ( abstract )
  464. Liang Wang et al.,
    Optical property of amorphous semiconductor mercury cadmium telluride from first-principles study,
    Science in China Series E: Technological Sciences 52 (2009) 1928–1932 ( abstract )
  465. JianJun Song, HeMing Zhang, HuiYong Hu and Qiang Fu,
    Calculation of band structure in (101)-biaxially strained Si,
    Science in China Series G: Physics Mechanics and Astronomy 52 (2009) 546–550 ( abstract )
  466. FengJuan Zhao, Quan Xie, Qian Chen and ChuangHua Yang,
    First-principles calculations on the electronic structure and optical properties of BaSi2,
    Science in China Series G: Physics Mechanics and Astronomy 52 (2009) 580–586 ( abstract )
  467. DePing Xiong et al.,
    The band structures of BSb and BxGa1-xSb alloys,
    Science in China Series G: Physics Mechanics and Astronomy 52 (2009) 843–847 ( abstract )
  468. Jun Zhu, Bo Zhu, JianYing Qu, QingQuan Gou and Fang Chen,
    Thermodynamic properties of cubic ZrC under high pressure from first-principles calculations,
    Science in China Series G: Physics Mechanics and Astronomy 52 (2009) 1039–1042 ( abstract )
  469. AQing Chen, QingYi Shao, ZhiCheng Lin,
    Effects of phosphorus-doping upon the electronic structures of single wall carbon nanotubes,
    Science in China Series G: Physics Mechanics and Astronomy 52 (2009) 1139–1145 ( abstract )
  470. Wei Zhao, JiaDao Wang, FengBn Liu, DaRong Chen,
    Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface,
    Chinese Science Bulletin 54 (2009) 1295–1301 ( abstract )
  471. Jianmin Lu, Qingmiao Hu, Rui Yang,
    A Comparative Study of Elastic Constants of NiTi and NiAl Alloys from First-Principle Calculations,
    Journal of Materials Sciences & Technology 25 (2009) 215–218 ( abstract )
  472. X. R. Wang, M. F. Yan, H. T. Chen,
    First-Principle Calculations of Hardness and Melting Point of Mo2C,
    Journal of Materials Sciences & Technology 25 (2009) 419–422 ( abstract )
  473. Ju Young Park, Changhoon Lee, Kwang Woo Jung, Dongwoon Jung,
    Structure Related Photocatalytic Properties of TiO2,
    Bulletin of the Korean Chemical Society 30 (2009) 402–404 ( abstract )
  474. Liu-yin Xia, Hong Zhong, Guang-yi Liu, Xin-gang Li,
    Electron bandstructure of kaolinite and its mechanism of flotation using dodecylamine as collector,
    Journal of Central South University of Technology 16 (2009) 73–79 ( abstract )
  475. Hui-jin Tao and Jian Yin,
    First-principles lattice stability of Fe, Ru and Os,
    Journal of Central South University of Technology 16 (2009) 177–183 ( abstract )
  476. Zhijun Zuo, Wei Huang, PeideHan, Zhihong Li, Jian Huang,
    A DFT study on the interaction of Co with an anatase TiO2 (001)-(1x4) surface,
    Journal of Natural Gas Chemistry 18 (2009) 78–82 ( abstract )
  477. Yongwang Kang, Yafang Han, Shiyu Qu and Jinxia Song,
    Effects of Alloying Elements Ti, Cr, Al, and Hf on β-Nb5Si3 from First-principles Calculations,
    Chinese Journal of Aeronautics 22 (2009) 206–210 ( abstract )
  478. Huijin Tao et al.,
    First-principles study on the lattice stability of elemental Co, Rh, and Ir in the VIIIB group,
    Rare Metals 28 (2009) 212–220 ( abstract )
  479. Li Jin, Linghu Rong-Feng, Yang Ze-Jin, Cao Yang and Yang Xiang-Dong,
    First-Principles Study of Structural, Elastic and Electronic Properties of OsSi,
    Commun. Theor. Phys. 52 (2009) 701–706 ( abstract )
  480. Yajing Ye, Litong Zhang, Kehe Su, Laifei Cheng and Yongdong Xu,
    Electronic structure of SiC (310) twin boundary doped with B, N, Al and Ti,
    Journal of Wuhan University of Technology - Materials Science Edition 24 (2009) 599–602 ( abstract )
  481. Lindsay Shuller, Niravun Pavenayotin, Rodney Ewing, Udo Becker,
    Thermodynamic Properties of Actinide-Oxide Solid-Solutions,
    MRS Proceedings 1125 (2009) 95–100 ( abstract )
  482. Jian-Min Lu, Qing-Miao Hu, Rui Yang,
    First-principles investigations of point defect behavior and elastic properties of TiNi based alloys,
    MRS Proceedings 1128 (2009) 525–535 ( abstract )
  483. T. Chihi, S. Boucetta and D. Maouche,
    Behaviour of Di-Transition-Metal Nitride Ti1-xZrxN Alloy at High Pressure,
    Acta Physica Polonica A 116 (2009) 1085–10899 ( article )
  484. K. Nalepka and R. B. Pecherski,
    Modeling of the Interatomic Interactions in the Copper Crystal Applied in the Structure (111)Cu||(0001)Al2O3,
    Archives of Metallurgy and Materials 54 (2009) 511–522 ( article )
  485. Hong Bin Su, Ping Yang, Jin Biao Wang, Nan Huang,
    First-Principles Calculations on the Geometry and Electronic Structure of Rutile TiO2 (110) Surface,
    Advanced Materials Research 79-82 (2009) 1201–1204 ( abstract )
  486. Pei Lin Han, Xiao Jing Wang, Yan Hong Zhao, Chang He Tang,
    Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory,
    Advanced Materials Research 79-82 (2009) 1245–1248 ( abstract )
  487. Liu Xiao, Wen Jun He, Yan Sheng Yin,
    First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride,
    Advanced Materials Research 79-82 (2009) 1337–1340 ( abstract )
  488. Y. Huang et al.,
    First-principle study on coupling between arsenic in-suit impurities and mercury vacancies in HgCdTe,
    Infrared, Millimeter, and Terahertz Waves (2009) 358–359 ( abstract )
  489. Yang Yang, Hao Lu, Chun Yu, Junmei Chen,
    First-Principles calculations of structural, thermodynamic and electronic properties of intermetallic compounds in solder,
    Proc. of International Conference on Electronic Packaging Technology & High Density Packaging (2009) 384–387 ( abstract )
  490. Rong An, Chunqing Wang, Yanhong Tian,
    Depiction of the elastic anisotropy of AuSn4 and AuSn2 from first-principles calculations,
    Proc. of International Conference on Electronic Packaging Technology & High Density Packaging (2009) 611–616 ( abstract )

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