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CASTEP Scientific References - 2008

  1. Gonzalo Otero et al.,
    Fullerenes from aromatic precursors by surface-catalysed cyclodehydrogenation,
    Nature 454 (2008) 865–868 ( abstract )
  2. J. R. Kermode et al.,
    Low-speed fracture instabilities in a brittle crystal,
    Nature 455 (2008) 1224–1228 ( abstract )
  3. Chris J. Pickard and R. J. Needs,
    Highly compressed ammonia forms an ionic crystal,
    Nature Materials 7 (2008) 775–779 ( abstract )
  4. Andrew L. Goodwin et al.,
    Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6],
    Science 319 (2008) 794–797 ( abstract )
  5. Jian Zhang et al.,
    Surface-Modified Carbon Nanotubes Catalyze Oxidative Dehydrogenation of n-Butane,
    Science 322 (2008) 73–77 ( abstract )
  6. Qifeng Zeng et al.,
    A new phase of solid iodine with different molecular covalent bonds,
    Proc. Nat. Acad. Sci. USA 105 (2008) 4999–5001 ( abstract )
  7. Theodore E. Madey, Wenhua Chen, Hao Wang, Payam Kaghazchi and Timo Jacob,
    Nanoscale surface chemistry over faceted substrates: structure, reactivity and nanotemplates,
    Chemical Society Reviews 37 (2008) 2310–2327 ( abstract )
  8. Kideok D. Kwon, Keith Refson and Garrison Sposito,
    Defect-Induced Photoconductivity in Layered Manganese Oxides: A Density Functional Theory Study,
    Physical Review Letters 100 (2008) 146601 ( abstract )
  9. Bjoern Winkler et al.,
    Dispersion Relation of an OH-Stretching Vibration from Inelastic X-Ray Scattering,
    Physical Review Letters 101 (2008) 065501 ( abstract )
  10. Hiroshi Fujihisa, Yuki Nakamoto, Katsuya Shimizu, Takahiro Yabuuchi, and Yoshito Gotoh,
    Crystal Structures of Calcium IV and V under High Pressure,
    Physical Review Letters 101 (2008) 095503 ( abstract )
  11. P. M. Ryan, L. C. Teague, B. Naydenov, D. Borland, and John J. Boland,
    Emergence and Visualization of an Interface State during Contact Formation with a Single Molecule,
    Physical Review Letters 101 (2008) 096801 ( abstract )
  12. Arthur Lovell et al.,
    Quantum Delocalization of Molecular Hydrogen in Alkali-Graphite Intercalates,
    Physical Review Letters 101 (2008) 126101 ( abstract )
  13. Qing-Qing Sun et al.,
    Atomic scale study of the degradation mechanism of boron contaminated hafnium oxide,
    Applied Physics Letters 92 (2008) 052907 ( abstract )
  14. Changzeng Fan et al.,
    Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory,
    Applied Physics Letters 92 (2008) 101917 ( abstract )
  15. Qing-Qing Sun et al.,
    Impact of germanium related defects on electrical performance of hafnium oxide,
    Applied Physics Letters 92 (2008) 102908 ( abstract )
  16. Ka Xiong et al.,
    Te-induced modulation of the Mo/HfO2 interface effective work function,
    Applied Physics Letters 92 (2008) 113504 ( abstract )
  17. A. Chroneos, H. Bracht, R. W. Grimes, and B. P. Uberuaga,
    Vacancy-mediated dopant diffusion activation enthalpies for germanium,
    Applied Physics Letters 92 (2008) 172103 ( abstract )
  18. Huiyang Gou, Li Hou, Jingwu Zhang, and Faming Gao,
    Pressure-induced incompressibility of ReC and effect of metallic bonding on its hardness,
    Applied Physics Letters 92 (2008) 241901 ( abstract )
  19. D. X. Li and J. Y. Feng,
    Computational design of silicon-based direct-band gap nanostructure: Silicon nanonet,
    Applied Physics Letters 92 (2008) 243117 ( abstract )
  20. Minoru Osada et al.,
    Gigantic magneto-optical effects induced by (Fe/Co)-cosubstitution in titania nanosheets,
    Applied Physics Letters 92 (2008) 253110 ( abstract )
  21. Bin Wen and Roderick V. N. Melnik,
    First principles molecular dynamics study of CdS nanostructure temperature-dependent phase stability,
    Applied Physics Letters 92 (2008) 261911 ( abstract )
  22. Mei Wang, Yinwei Li, Tian Cui, Yanming Ma, and Guangtian Zou,
    Origin of hardness in WB4 and its implications for ReB4, TaB4, MoB4, TcB4, and OsB4,
    Applied Physics Letters 93 (2008) 101905 ( abstract )
  23. L. R. C. Fonseca, D. Liu, and J. Robertson,
    p-type Fermi level pinning at a Si:Al2O3 model interface,
    Applied Physics Letters 93 (2008) 122905 ( abstract )
  24. P. L. de Andres and J. A. Verges,
    First-principles calculation of the effect of stress on the chemical activity of graphene,
    Applied Physics Letters 93 (2008) 171915 ( abstract )
  25. Xingtao Jia, Wei Yang, and Minghui Qin,
    Magnetism in Mn doped yttrium nitride: First-principles calculations,
    Applied Physics Letters 93 (2008) 222501 ( abstract )
  26. Ting Liao, Jingyang Wang, and Yanchun Zhou,
    First-principles investigation of intrinsic defects and (N, O) impurity atom stimulated Al vacancy in Ti2AlC,
    Applied Physics Letters 93 (2008) 261911 ( abstract )
  27. Payam Kaghazchi, Timo Jacob, Ivan Ermanoski, Wenhua Chen, and Theodore E. Madey,
    First-Principles Studies on Oxygen-Induced Faceting of Ir(210),
    ACS Nano 2 (2008) 1280–1288 ( abstract )
  28. Youngmi Cho et al.,
    Electronic Structure Tailoring and Selective Adsorption Mechanism of Metal-coated Nanotubes,
    Nano Letters 8 (2008) 81–86 ( abstract )
  29. Patrick Huang and Emily A. Carter,
    Ab Initio Explanation of Tunneling Line Shapes for the Kondo Impurity State,
    Nano Letters 8 (2008) 1265–1269 ( abstract )
  30. Binni Varghese et al.,
    Structure-Mechanical Property of Individual Cobalt Oxide Nanowires,
    Nano Letters 8 (2008) 3226–3232 ( abstract )
  31. Y. C. Cheng et al.,
    Optical properties of rocksalt and zinc blende AlN phases: First-principles calculations,
    Journal of Applied Physics 103 (2008) 073707 ( abstract )
  32. Chun-Hai Wang et al.,
    Far infrared reflection spectrum and IR-active modes of MgTiO3,
    Journal of Applied Physics 103 (2008) 074105 ( abstract )
  33. Yanqing Shen and Zhongxiang Zhou,
    Structural, electronic, and optical properties of ferroelectric KTa1/2Nb1/2O3 solid solutions,
    Journal of Applied Physics 103 (2008) 074113 ( abstract )
  34. A. H. Li et al.,
    Reduction of superconducting transition temperature and flux pinning in Al and C codoped MgB2 with insight from first-principles calculations,
    Journal of Applied Physics 103 (2008) 07C713 ( abstract )
  35. Lei Bai, Z. S. Lin, Z. Z. Wang, and C. T. Chen,
    Mechanism of linear and nonlinear optical effects of chalcopyrites LiGaX2 (X=S, Se, and Te) crystals,
    Journal of Applied Physics 103 (2008) 083111 ( abstract )
  36. Xinyu Zhang et al.,
    Potential superhard cubic spinel CSi2N4: First-principles investigations,
    Journal of Applied Physics 103 (2008) 083533 ( abstract )
  37. H. Z. Luo et al.,
    Half-metallic properties for the Mn2FeZ (Z=Al, Ga, Si, Ge, Sb) Heusler alloys: A first-principles study,
    Journal of Applied Physics 103 (2008) 083908 ( abstract )
  38. Qing-Qing Sun et al.,
    Effect of chlorine residue on electrical performance of atomic layer deposited hafnium silicate,
    Journal of Applied Physics 103 (2008) 114102 ( abstract )
  39. L. Z. Ouyang, F. X. Qin, M. Zhu, C. K. Huang, and J. Guo,
    The effect of La addition on optical transmittance spectra of hydrogenated Mg-La thin films,
    Journal of Applied Physics 104 (2008) 016110 ( abstract )
  40. M. Wen et al.,
    Effects of substrate bias on the preferred orientation, phase transition and mechanical properties for NbN films grown by direct current reactive magnetron sputtering,
    Journal of Applied Physics 104 (2008) 023527 ( abstract )
  41. Chun-Hai Wang, Xi-Ping Jing, Wei Feng, and Jing Lu,
    Assignment of Raman-active vibrational modes of MgTiO3,
    Journal of Applied Physics 104 (2008) 034112 ( abstract )
  42. Shujia Zhou, Xiangyang Zhou, Yusheng Zhao,
    Study of hardness and deformation of brittle materials with a density functional theory,
    Journal of Applied Physics 104 (2008) 053508 ( abstract )
  43. He Huang,Z. S. Lin, and C. T. Chen,
    Mechanism of the linear electro-optic effect in potassium dihydrogen phosphate crystals,
    Journal of Applied Physics 104 (2008) 073116 ( abstract )
  44. Hartmut Bracht and Alexander Chroneos,
    The vacancy in silicon: A critical evaluation of experimental and theoretical results,
    Journal of Applied Physics 104 (2008) 076108 ( abstract )
  45. Y. F. Li et al.,
    Biaxial stress-dependent optical band gap, crystalline, and electronic structure in wurtzite ZnO: Experimental and ab initio study,
    Journal of Applied Physics 104 (2008) 083516 ( abstract )
  46. A. Chroneos and H. Bracht,
    Concentration of intrinsic defects and self-diffusion in GaSb,
    Journal of Applied Physics 104 (2008) 093714 ( abstract )
  47. Damiano Giubertoni et al.,
    Correlation of local structure and electrical activation in arsenic ultrashallow junctions in silicon,
    Journal of Applied Physics 104 (2008) 103716 ( abstract )
  48. A. Chroneos, R. W. Grimes, H. Bracht, and B. P. Uberuaga,
    Engineering the free vacancy and active donor concentrations in phosphorus and arsenic double donor-doped germanium,
    Journal of Applied Physics 104 (2008) 113724 ( abstract )
  49. Zhenghui Liu, Zhaohui Zhang, and Xing Zhu,
    Atomic structures of boron-induced protrusion features on Si(100) surfaces,
    Physical Review B 77 (2008) 035322 ( abstract )
  50. P. L. de Andres, R. Ramirez, and J. A. Verges,
    Strong covalent bonding between two graphene layers,
    Physical Review B 77 (2008) 045403 ( abstract )
  51. D. J. Wilson, A. A. Sokol, S. A. French, and C. R. A. Catlow,
    Defect structures in the silver halides,
    Physical Review B 77 (2008) 064115 ( abstract )
  52. K. Radican, N. Berdunov, and I. V. Shvets,
    Studies of the periodic faceting of epitaxial molybdenum oxide grown on Mo(110),
    Physical Review B 77 (2008) 085417 ( abstract )
  53. Leandro Liborio and Nicholas Harrison,
    Thermodynamics of oxygen defective Magneli phases in rutile: A first-principles study,
    Physical Review B 77 (2008) 104104 ( abstract )
  54. M. Z. S. Flores et al.,
    Optical absorption and electronic band structure first-principles calculations of α-glycine crystals,
    Physical Review B 77 (2008) 115104 ( abstract )
  55. Pavel Jelinek, Ruben Perez, Jose Ortega, and Fernando Flores,
    Ab initio study of evolution of mechanical and transport properties of clean and contaminated Au nanowires along the deformation path,
    Physical Review B 77 (2008) 115447 ( abstract )
  56. Shang-Peng Gao, Chris J. Pickard, Mike C. Payne, Jing Zhu, and Jun Yuan,
    Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements,
    Physical Review B 77 (2008) 115122 ( abstract )
  57. F. Cervantes-Sodi, G. Csanyi, S. Piscanec, and A. C. Ferrari,
    Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties,
    Physical Review B 77 (2008) 165427 ( abstract )
  58. Hiroyuki Yoshida and Naoki Sato,
    Crystallographic and electronic structures of three different polymorphs of pentacene,
    Physical Review B 77 (2008) 235205 ( abstract )
  59. A. Chroneos, R. W. Grimes, B. P. Uberuaga, H. Bracht,
    Diffusion and defect reactions between donors, C, and vacancies in Ge. II. Atomistic calculations of related complexes,
    Physical Review B 77 (2008) 235208 ( abstract )
  60. J. Sanchez, J. Fullea, C. Andrade, and P. L. de Andres,
    Hydrogen in α-iron: Stress and diffusion,
    Physical Review B 78 (2008) 014113 ( abstract )
  61. G. J. Conduit,
    Many-flavor electron gas approach to electron-hole drops,
    Physical Review B 78 (2008) 035111 ( abstract )
  62. Qing-Miao Hu, Song Lu, and Rui Yang,
    Elastic stability of β-Ti under pressure calculated using a first-principles plane-wave pseudopotential method,
    Physical Review B 78 (2008) 052102 ( abstract )
  63. Nicole A. Benedek, Alvin L.-S. Chua, Christian Elsasser, Adrian P. Sutton, and Mike W. Finnis,
    Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory,
    Physical Review B 78 (2008) 064110 ( abstract )
  64. M. B. Smirnov, A. P. Mirgorodsky, V. Yu. Kazimirov, and R. Guinebretiere,
    Bond-switching mechanism for the zircon-scheelite phase transition,
    Physical Review B 78 (2008) 094109 ( abstract )
  65. Patricia Silas, Jonathan R. Yates, and Peter D. Haynes,
    Density-functional investigation of the rhombohedral to simple-cubic phase transition of arsenic,
    Physical Review B 78 (2008) 174101 ( abstract )
  66. Andrew J. Morris, Chris J. Pickard, and R. J. Needs,
    Hydrogen/silicon complexes in silicon from computational searches,
    Physical Review B 78 (2008) 184102 ( abstract )
  67. A. Chroneos, H. Bracht, C. Jiang, B. P. Uberuaga, R. W. Grimes,
    Nonlinear stability of E centers in Si1-xGex: Electronic structure calculations,
    Physical Review B 78 (2008) 195201 ( abstract )
  68. Christian K. Fink and Stephen J. Jenkins,
    First-principles molecular dynamics of the initial oxidation of Si{001} by ozone,
    Physical Review B 78 (2008) 195407 ( abstract )
  69. H. Bentmann, Alexander A. Demkov, R. Gregory and S. Zollner,
    Electronic, optical, and surface properties of PtSi thin films,
    Physical Review B 78 (2008) 205302 ( abstract )
  70. Fubo Tian et al.,
    Superhard semiconducting C3N2 compounds predicted via first-principles calculations,
    Physical Review B 78 (2008) 235431 ( abstract )
  71. L. He, M. J. Tang, Y. Fang and F. Q. Jing,
    Origin of the change of the electrical and optical properties in shocked Al2O3 and prediction of an increase in electrical conductivity in MgSiO3 at pressure-temperature conditions of the Earth's D'' layer,
    European Physics Letters 83 (2008) 39001 ( abstract )
  72. M. Jochum, U. Werner-Zwanziger, and J. W. Zwanziger,
    Observable effects of mechanical stress induced by sample spinning in solid state nuclear magnetic resonance,
    Journal of Chemical Physics 128 (2008) 052304 ( abstract )
  73. Weidong Dou, Jiabao Zhu, Qing Liao, Hanjie Zhang, Pimo He, and Shining Bao,
    Monolayer structure of tetracene on Cu (100) surface: Parallel geometry,
    Journal of Chemical Physics 128 (2008) 244706 ( abstract )
  74. Panagiotis G. Karamertzanis et al.,
    Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs,
    Journal of Chemical Physics 128 (2008) 244708 ( abstract )
  75. Louise C. Mayor et al.,
    Photoemission, resonant photoemission, and x-ray absorption of a Ru(II) complex adsorbed on rutile TiO2(110) prepared by in situ electrospray deposition,
    Journal of Chemical Physics 129 (2008) 114701 ( abstract )
  76. Ikuyo Nakai, Yoshiyasu Matsumoto, Noriaki Takagi, and Susumu Okazaki,
    Structure and thermal fluctuation of one-dimensional AgO chains on Ag(110) surfaces studied with density functional theory and Monte Carlo simulations,
    Journal of Chemical Physics 129 (2008) 154709 ( abstract )
  77. S.-P. Huang et al.,
    A periodic density functional theory study on the effects of halides encapsulated in SiC nanotubes,
    Journal of Chemical Physics 129 (2008) 174108 ( abstract )
  78. Roland J.-M. Pellenq, Francis Marinelli, Javier D. Fuhr, Felix Fernandez-Alonso, and Keith Refson,
    Strong physisorption site for H2 in K- and Li-doped porous carbons,
    Journal of Chemical Physics 129 (2008) 224701 ( abstract )
  79. Anne-Christine Uldry et al.,
    Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4'-ethynylbiphenyl: A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State,
    J. Am. Chem. Soc. 130 (2008) 945–954 ( abstract )
  80. Oliver R. Inderwildi, Stephen J. Jenkins, and David A. King,
    Dynamic Interplay between Diffusion and Reaction: Nitrogen Recombination on Rh{211} in Car Exhaust Catalysis,
    J. Am. Chem. Soc. 130 (2008) 2213–2220 ( abstract )
  81. Bo Zheng et al.,
    Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies,
    J. Am. Chem. Soc. 130 (2008) 7778–7779 ( abstract )
  82. David L. Bryce, Elijah B. Bultz, and Dominic Aebi,
    Calcium-43 Chemical Shift Tensors as Probes of Calcium Binding Environments. Insight into the Structure of the Vaterite CaCO3 Polymorph by 43Ca Solid-State NMR Spectroscopy,
    J. Am. Chem. Soc. 130 (2008) 9282–9292 ( abstract )
  83. Yun Liu et al.,
    Reversible Structural Transition in MIL-53 with Large Temperature Hysteresis,
    J. Am. Chem. Soc. 130 (2008) 11813–11818 ( abstract )
  84. Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, and Steven P. Brown,
    Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State,
    J. Am. Chem. Soc. 130 (2008) 12663–12670 ( abstract )
  85. Robin K. Harris et al.,
    Characterization of Polymorphs and Solvates of Terbutaline Sulfate,
    Cryst. Growth Des. 8 (2008) 80–90 ( abstract )
  86. Xi Liu and Guo-Cong Guo,
    A Volcano-Group-like Halogeno(cyano)cuprate with Efficient Green Luminescence,
    Cryst. Growth Des. 8 (2008) 776–778 ( abstract )
  87. Yinyan Li, Guoli Zheng, Cuikun Lin, and Jun Lin,
    New Organic-Inorganic Perovskite Materials with Different Optical Properties Modulated by Different Inorganic Sheets,
    Cryst. Growth Des. 8 (2008) 1990–1996 ( abstract )
  88. Alejandro Fernandez-Martinez et al.,
    Arsenate Incorporation in Gypsum Probed by Neutron, X-ray Scattering and Density Functional Theory Modeling,
    J. Phys. Chem. A 112 (2008) 5159–5166 ( abstract )
  89. T. Van Regemorter and K. Larsson,
    Effect of Coadsorbed Dopants on Diamond Initial Growth Processes: CH3 Adsorption,
    J. Phys. Chem. A 112 (2008) 5429–5435 ( abstract )
  90. Babur Z. Chowdhry, Trevor J. Dines, Saima Jabeen, and Robert Withnall,
    Vibrational Spectra of α-Amino Acids in the Zwitterionic State in Aqueous Solution and the Solid State: DFT Calculations and the Influence of Hydrogen Bonding,
    J. Phys. Chem. A 112 (2008) 10333–10347 ( abstract )
  91. Cheng Lu, Xiao-Yu Kuang and Qin-Sheng Zhu,
    Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory,
    J. Phys. Chem. B 112 (2008) 13898–13905 ( abstract )
  92. Susanne I. Hintschich, Carsten Rothe, Simon M. King, Stewart J. Clark and Andrew P. Monkman,
    The Complex Excited-state Behavior of a Polyspirobifluorene Derivative: The Role of Spiroconjugation and Mixed Charge Transfer Character on Excited-state Stabilization and Radiative Lifetime,
    J. Phys. Chem. B 112 (2008) 16300–16306 ( abstract )
  93. P. E. Lippens, A. V. Chadwick, A. Weibel, R. Bouchet, and P. Knauth,
    Structure and Chemical Bonding in Zr-Doped Anatase TiO2 Nanocrystals,
    J. Phys. Chem. C 112 (2008) 43–47 ( abstract )
  94. Jyh Shing Lin and Wen-Chi Chou,
    DFT Study of Selective α-Fluoride Elimination of Adsorbed CF3(ads) on Both Ag(111) and Cu(111) Surfaces,
    J. Phys. Chem. C 112 (2008) 768–773 ( abstract )
  95. Anthony M. Reilly et al.,
    The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations,
    J. Phys. Chem. C 112 (2008) 1322–13293 ( abstract )
  96. Cuimiao Zhang et al.,
    Enhanced Luminescence of BPO4 by Mixing with SiO2 and Al2O3,
    J. Phys. Chem. C 112 (2008) 2183–2192 ( abstract )
  97. Shuxin Ouyang et al.,
    Correlation of Crystal Structures, Electronic Structures, and Photocatalytic Properties in a Series of Ag-based Oxides: AgAlO2, AgCrO2, and Ag2CrO4,
    J. Phys. Chem. C 112 (2008) 3134–3141 ( abstract )
  98. Chun-Fang Huo, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Adsorption and Dissociation of CO as Well as CHx Coupling and Hydrogenation on the Clean and Oxygen Pre-covered Co(0001) Surfaces,
    J. Phys. Chem. C 112 (2008) 3840–3848 ( abstract )
  99. Z. H. Guo et al.,
    Dissociation of Water Molecules Induced by Charged-Defective Carbon Nanotubes,
    J. Phys. Chem. C 112 (2008) 4618–4621 ( abstract )
  100. Sahar Sharifzadeh, Patrick Huang, and Emily Carter,
    Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum,
    J. Phys. Chem. C 112 (2008) 4649–4657 ( abstract )
  101. Tao Yang et al.,
    Carburization of the Fe3O4(111) Surface,
    J. Phys. Chem. C 112 (2008) 6372–6379 ( abstract )
  102. Michael J. Gladys, Oliver R. Inderwildi, Sofia Karakatsani, Vittorio Fiorin, and Georg Held,
    Synergetic Effects of the Cu/Pt{110} Surface Alloy: Enhanced Reactivity of Water and Carbon Monoxide,
    J. Phys. Chem. C 112 (2008) 6422–6429 ( abstract )
  103. A. V. Gavrilenko et al.,
    Optical Absorption of Poly(thienylene vinylene)-Conjugated Polymers: Experiment and First Principle Theory,
    J. Phys. Chem. C 112 (2008) 7908–7912 ( abstract )
  104. Tanushree Bhattacharjee, Oliver R. Inderwildi, Stephen J. Jenkins, Uwe Riedel, and Jurgen Warnatz,
    Oxidation of Hydrocarbons at Surface Defects: Unprecedented Confirmation of the Oxomethylidyne Pathway on a Stepped Rh Surface,
    J. Phys. Chem. C 112 (2008) 8751–8753 ( abstract )
  105. Eva Zurek, Chris J. Pickard, and Jochen Autschbach,
    Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with 13C NMR: A Theoretical Study,
    J. Phys. Chem. C 112 (2008) 9267–9271 ( abstract )
  106. Eva Zurek, Chris J. Pickard, and Jochen Autschbach,
    Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone-Wales Defects,
    J. Phys. Chem. C 112 (2008) 11744–11750 ( abstract )
  107. Xiaoqing Qiu, Liping Li, Jing Zheng, Junjie Liu, Xuefei Sun, and Guangshe Li,
    Origin of the Enhanced Photocatalytic Activities of Semiconductors: A Case Study of ZnO Doped with Mg2+,
    J. Phys. Chem. C 112 (2008) 12242–12248 ( abstract )
  108. Chun-Fang Huo, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Formation of CHx Species from CO Dissociation on Double-Stepped Co(0001): Exploring Fischer-Tropsch Mechanism,
    J. Phys. Chem. C 112 (2008) 14108–14116 ( abstract )
  109. Dong-Bo Cao, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Adsorption and Reaction of Surface Carbon Species on Fe5C2(001),
    J. Phys. Chem. C 112 (2008) 14883–14890 ( abstract )
  110. Wei Wei et al.,
    Origin of the Visible Light Absorption of GaN-Rich Ga1-xZnxN1-xOx (x=0.125) Solid Solution,
    J. Phys. Chem. C 112 (2008) 15915–15919 ( abstract )
  111. Yong Pei, Jing Ma, and Xiao Cheng Zeng,
    Effects of Radical Site Location and Surface Doping on the Radical Chain-reaction on H-Si(100)-(2x1): A Density Functional Theory Study,
    J. Phys. Chem. C 112 (2008) 16078–16086 ( abstract )
  112. Shaohua Shen, Liang Zhao, Zhaohui Zhou, and Liejin Guo,
    Enhanced Photocatalytic Hydrogen Evolution over Cu-Doped ZnIn2S4 under Visible Light Irradiation,
    J. Phys. Chem. C 112 (2008) 16148–16155 ( abstract )
  113. Z. H. Guo, X. H. Yan, Y. R. Yang and M. X. Chen,
    Charge and Nearly Free Electron Behaviors Induced by Strain in Carbon Nanotubes,
    J. Phys. Chem. C 112 (2008) 16354–16358 ( abstract )
  114. Lin Lai et al.,
    First-Principles Calculation of 13C NMR Chemical Shifts of Infinite Single-Walled Carbon Nanotubes: New Data for Large-Diameter and Four-Helical Nanotubes,
    J. Phys. Chem. C 112 (2008) 16417–16421 ( abstract )
  115. Pieter van Helden and Eric van Steen,
    Coadsorption of CO and H on Fe(100),
    J. Phys. Chem. C 112 (2008) 16505–16513 ( abstract )
  116. Qiang Wang, Yungui Chen, Jinggang Gai, Chaoling Wu and Mingda Tao,
    Role of Amino Anion in Metal Amides/Imides for Hydrogen Storage: A First Principle Study,
    J. Phys. Chem. C 112 (2008) 18264–18269 ( abstract )
  117. G. Shao,
    Electronic Structures of Manganese-Doped Rutile TiO2 from First Principles,
    J. Phys. Chem. C 112 (2008) 18677–18685 ( abstract )
  118. Ludovic G. V. Briquet, C. Richard A. Catlow and Samuel A. French,
    Comparison of the Adsorption of Ni, Pd, and Pt on the (0001) Surface of α-Alumina,
    J. Phys. Chem. C 112 (2008) 18948–18954 ( abstract )
  119. Chun-Mei Deng et al.,
    CO Adsorption on Fe4C (100), (110), and (111) Surfaces in Fischer-Tropsch Synthesis,
    J. Phys. Chem. C 112 (2008) 19018–19029 ( abstract )
  120. Wenhua Chen et al.,
    Structure Sensitivity in Adsorption and Decomposition of NO on Ir,
    J. Phys. Chem. C 112 (2008) 19113–19120 ( abstract )
  121. Aleksandar Staykov, Takashi Kamachi, Tatsumi Ishihara and Kazunari Yoshizawa,
    Theoretical Study of the Direct Synthesis of H2O2 on Pd and Pd/Au Surfaces,
    J. Phys. Chem. C 112 (2008) 19501–19505 ( abstract )
  122. Tetsuya Kako, Naoki Kikugawa and Jinhua Ye,
    Photocatalytic activities of AgSbO3 under visible light irradiation,
    Catalysis Today 131 (2008) 197–202 ( abstract )
  123. Witold Piskorz, Filip Zasada, Pawel Stelmachowski, Andrzej Kotarba and Zbigniew Sojka,
    Decomposition of N2O over the surface of cobalt spinel: A DFT account of reactivity experiments,
    Catalysis Today 137 (2008) 418–422 ( abstract )
  124. Yuliang Mao and Jianxin Zhong,
    Structural, electronic and magnetic properties of manganese doping in the upper layer of bilayer graphene,
    Nanotechnology 19 (2008) 205708 ( abstract )
  125. Hongyu Sun et al.,
    The control of the growth orientations of electrodeposited single-crystal nanowire arrays: a case study for hexagonal CdS,
    Nanotechnology 19 (2008) 225601 ( abstract )
  126. Qianku Hu et al.,
    First-principles study of atomic oxygen adsorption on boron-substituted graphite,
    Surface Science 602 (2008) 37–45 ( abstract )
  127. Y. Long and N.X. Chen,
    Atomistic study of metal clusters supported on oxide surface,
    Surface Science 602 (2008) 46–53 ( abstract )
  128. Xiao Liang Hu and Angelos Michaelides,
    Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer,
    Surface Science 602 (2008) 960–974 ( abstract )
  129. A. Sumer and A. E. Aksoylu,
    CO and O coadsorption on Pt3Sn studied by DFT: Changes in the adsorptive properties of the surface with alloying and coverage,
    Surface Science 602 (2008) 1636–1642 ( abstract )
  130. James N. O'Shea, J. Ben Taylor, Louise C. Mayor, Janine C. Swarbrick and Joachim Schnadt,
    Molecular damage in bi-isonicotinic acid adsorbed on rutile TiO2(1 1 0),
    Surface Science 602 (2008) 1693–1698 ( abstract )
  131. David Borthwick, Vittorio Fiorin, Stephen J. Jenkins and David A. King,
    Facile dissociation of CO on Fe{2 1 1}: Evidence from microcalorimetry and first-principles theory,
    Surface Science 602 (2008) 2325–2332 ( abstract )
  132. Christian K. Fink and Stephen J. Jenkins,
    Radical-mediated adsorption: Ozone oxidation of passivated silicon,
    Surface Science 602 (2008) L100–L103 ( abstract )
  133. M.S. Mizielinski, D.M. Bird, M. Persson and S. Holloway,
    Newns-Anderson model of chemicurrents in H/Cu and H/Ag,
    Surface Science 602 (2008) 2617–2622 ( abstract )
  134. Bo Li, Angelos Michaelides, Matthias Scheffler,
    How strong is the bond between water and salt?,
    Surface Science 602 (2008) L135–L138 ( abstract )
  135. Run Long, Ying Dai and Meng Guo,
    Characterization of diamond (1 0 0) surface with oxygen termination,
    Applied Surface Science 254 (2008) 2851–2855 ( abstract )
  136. Ruiqiu Liu, Wei Shen, Jinsheng Zhang, Ming Li,
    Adsorption and dissociation of ammonia on Au(1 1 1) surface: A density functional theory study,
    Applied Surface Science 254 (2008) 5706–5710 ( abstract )
  137. Jianxin Guo et al.,
    Study of hydrogen adsorption on the Ti (0001)-(1x1) surface by density functional theory,
    Applied Surface Science 255 (2008) 3164–3169 ( abstract )
  138. Yinwei Li et al.,
    High-pressure phase transformations in CaH2,
    J. Phys.: Condens. Matter 20 (2008) 045211 ( abstract )
  139. P J Steynberg, J A van den Berg and W Janse van Rensburg,
    Bulk and surface analysis of Hagg Fe carbide (Fe5C2): a density functional theory study,
    J. Phys.: Condens. Matter 20 (2008) 064238 ( abstract )
  140. Yun-Dong Guo, Ze-Jin Yang, Qing-He Gao, Zi-Jiang Liu and Wei Dai,
    The phase transition, and elastic and thermodynamic properties of CaS derived from first-principles calculations,
    J. Phys.: Condens. Matter 20 (2008) 115203 (abstract )
  141. Yuliang Mao, Jianmei Yuan and Jianxin Zhong,
    Density functional calculation of transition metal adatom adsorption on graphene,
    J. Phys.: Condens. Matter 20 (2008) 115209 ( abstract )
  142. Jia-Xiang Shang, Xiao-Dan Zhao, Shuo Lu and Yue Zhang,
    Thickness dependence of structure stability of Co/Cu(100) superlattices,
    J. Phys.: Condens. Matter 20 (2008) 135001 ( abstract )
  143. Xing Ming et al.,
    Magnetic gap in Slater insulator α'-NaV2O5,
    J. Phys.: Condens. Matter 20 (2008) 155203 ( abstract )
  144. Xiaojiao San et al.,
    Theoretical calculations of phase transitions and optical properties of solid iodine under high pressures,
    J. Phys.: Condens. Matter 20 (2008) 175225 ( abstract )
  145. Y Li et al.,
    First-principles studies of phonon instabilities in AgI under high pressure,
    J. Phys.: Condens. Matter 20 (2008) 195218 ( abstract )
  146. R Varns and P Strange,
    Stability of gold atoms and dimers adsorbed on graphene,
    J. Phys.: Condens. Matter 20 (2008) 225005 ( abstract )
  147. Jiemin Wang, Jingyang Wang and Yanchun Zhou,
    Stable M2AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation,
    J. Phys.: Condens. Matter 20 (2008) 225006 ( abstract )
  148. Mark Calleja, Andrew L Goodwin and Martin T Dove,
    Origin of the colossal positive and negative thermal expansion in Ag3[Co(CN)6]: an ab initio density functional theory study,
    J. Phys.: Condens. Matter 20 (2008) 255226 ( abstract )
  149. Pei Ding, E J Liang, Yu Jia and Z Y Du,
    Electronic structure, bonding and phonon modes in the negative thermal expansion materials of Cd(CN)2 and Zn(CN)2,
    J. Phys.: Condens. Matter 20 (2008) 275224 ( abstract )
  150. Wei Zhang, Xiang-Rong Chen, Ling-Cang Cai and Fu-Qian Jing,
    Elastic and electronic properties of perovskite type superconductor MgCNi3 under pressure,
    J. Phys.: Condens. Matter 20 (2008) 325228 ( abstract )
  151. Hiroki Moriwake, Yukinori Koyama, Katsuyuki Matsunaga, Tsukasa Hirayama and Isao Tanaka,
    Isostructural phase transitions of tetragonal perovskite titanates under negative hydrostatic pressure,
    J. Phys.: Condens. Matter 20 (2008) 345207 ( abstract )
  152. Xing Ming et al.,
    Electronic structure of the weakly coupled edge-sharing MnO4 spin-5/2 chain compound LiMnVO4: an ab initio study,
    J. Phys.: Condens. Matter 20 (2008) 395204 ( abstract )
  153. Zhao-Yi Zeng, Cui-E Hu, Xiang-Rong Chen, Ling-Cang Cai and Fu-Qian Jing,
    Magnetism and phase transitions of iron under pressure,
    J. Phys.: Condens. Matter 20 (2008) 425217 ( abstract )
  154. Yingxiang Cai and Rui Xu,
    Atomic mechanism of zinc-blende to NiAs high-pressure phase transition in BeTe,
    J. Phys.: Condens. Matter 20 (2008) 485218 ( abstract )
  155. Huiyang Gou, Jingwu Zhang and Faming Gao,
    First-principles calculations of boron-rich compounds of B13N2 and B12C2X (X = Si, Ge),
    J. Phys.: Condens. Matter 20 (2008) 505211 ( abstract )
  156. Zongyan Zhao and Qingju Liu,
    Mechanism of higher photocatalytic activity of anatase TiO2 doped with nitrogen under visible-light irradiation from density functional theory calculation,
    J. Phys. D: Appl. Phys. 41 (2008) 025105 ( abstract )
  157. Hongzhi Luo et al.,
    Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl,
    J. Phys. D: Appl. Phys. 41 (2008) 055010 ( abstract )
  158. J M Henriques et al.,
    First-principles calculations of structural, electronic and optical properties of orthorhombic CaPbO3,
    J. Phys. D: Appl. Phys. 41 (2008) 065405 ( abstract )
  159. Xingtao Jia, Wei Yang, Minghui Qin and Lei Wang,
    Electronic structure and magnetism of the Heusler alloy Co2MnSi1-xAlx,
    J. Phys. D: Appl. Phys. 41 (2008) 085004 ( abstract )
  160. Zongyan Zhao and Qingju Liu,
    Effects of lanthanide doping on electronic structures and optical properties of anatase TiO2 from density functional theory calculations,
    J. Phys. D: Appl. Phys. 41 (2008) 085417 ( abstract )
  161. B Jiang, M Wu, Y Bai, W Y Chu and L J Qiao,
    Experiment and first principles calculation of hydrogen-induced reduction of Young's modulus of BaTiO3 single crystal,
    J. Phys. D: Appl. Phys. 41 (2008) 092004 ( abstract )
  162. Caili Zhang et al.,
    First-principles study of the mechanical properties of NiAl microalloyed by M (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd),
    J. Phys. D: Appl. Phys. 41 (2008) 095410 ( abstract )
  163. Xingtao Jia, Wei Yang, Hong Li and Minghui Qin,
    Electronic structure and magnetic properties of delta-doped Mn in group IVB metal oxide,
    J. Phys. D: Appl. Phys. 41 (2008) 115004 ( abstract )
  164. L. F. Mao, Z. O. Wang,
    First-principles simulations of the leakage current in metal-oxide-semiconductor structures caused by oxygen vacancies in HfO2 high-K gate dielectric,
    Physica Status Solidi (a) 205 (2008) 199–203 ( abstract )
  165. John Robertson,
    Disorder and instability processes in amorphous conducting oxides,
    Physica Status Solidi (b) 245 (2008) 1026–1032 ( abstract )
  166. Liping Yao, Feng Peng, Hongzhi Fu, Xinlu Cheng,
    First-principles calculations of transition phase and thermodynamic properties of CdO,
    Physica Status Solidi (b) 245 (2008) 1113–1117 ( abstract )
  167. Jianyu Chen, Tingyu Liu, Dunhua Cao, Guangjun Zhao,
    First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy,
    Physica Status Solidi (b) 245 (2008) 1152–1155 ( abstract )
  168. F. Cervantes-Sodi, G. Csanyi, S. Piscanec, A. C. Ferrari,
    Electronic properties of chemically modified graphene ribbons,
    Physica Status Solidi (b) 245 (2008) 2068–2071 ( abstract )
  169. Dan Li, Jong Wook Roh, Kye Jin Jeon, You Song Gu, Wooyoung Lee,
    First principles calculations of the magnetic properties of Fe-N systems,
    Physica Status Solidi (b) 245 (2008) 2581–2585 ( abstract )
  170. Petar Petrov, Hannes Guhl, Wolfram Miller,
    First atomistic studies of epitaxial growth of Na0.5Bi0.5TiO3 on SrTiO3,
    Physica Status Solidi (b) 245 (2008) 2649–2656 ( abstract )
  171. Feng Peng, Yunxia Han, Hongzhi Fu, Xinlu Cheng,
    Phase transition, and elastic and thermodynamic properties of InN derived from first-principles and the quasi-harmonic Debye model,
    Physica Status Solidi (b) 245 (2008) 2743–2748 ( abstract )
  172. Faruque M. Hossain, Leigh Sheppard, Janusz Nowotny, Graeme E. Murch,
    Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and anion-doped material,
    Journal of Physics and Chemistry of Solids 69 (2008) 1820–1828 ( abstract )
  173. Dan J. Wilson et al.,
    Virtual crystal approximation study of nitridosilicates and oxonitridoaluminosilicates,
    Journal of Physics and Chemistry of Solids 69 (2008) 1861–1868 ( abstract )
  174. J. Hernandez-Paredes et al.,
    Thermal, mechanical, and electronic properties of glycine-sodium nitrate crystal,
    Journal of Physics and Chemistry of Solids 69 (2008) 1974–1979 ( abstract )
  175. Miao Zhang et al.,
    Electronic structure, phase stability, and hardness of the osmium borides, carbides, nitrides, and oxides: First-principles calculations,
    Journal of Physics and Chemistry of Solids 69 (2008) 2096–2102 ( abstract )
  176. Guoqiang Li, Tetsuya Kako, Defa Wang, Zhigang Zou and Jinhua Ye,
    Synthesis and enhanced photocatalytic activity of NaNbO3 prepared by hydrothermal and polymerized complex methods,
    Journal of Physics and Chemistry of Solids 69 (2008) 2487–2491 ( abstract )
  177. Zhijian Wu and Erjun Zhao,
    Structural stability and electronic properties of Co2N, Rh2N and Ir2N,
    Journal of Physics and Chemistry of Solids 69 (2008) 2723–2727 ( abstract )
  178. Sabyasachi Sen and Jean Tangeman,
    Evidence for anomalously large degree of polymerization in Mg2SiO4 glass and melt,
    American Mineralogist 93 (2008) 946–949 ( abstract )
  179. Erika J. Palin, Andrew M. Walker, and Richard J. Harrison,
    A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite),
    American Mineralogist 93 (2008) 1363–1372 ( abstract )
  180. Bjorn Winkler, Julian D. Gale, Keith Refson, Dan J. Wilson and Victor Milman,
    The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite,
    Physics and Chemistry of Minerals 35 (2008) 25–35 ( abstract )
  181. Stephan Lowitzer, Dan J. Wilson, Bjorn Winkler, Victor Milman and Julian D. Gale,
    Defect properties of albite,
    Physics and Chemistry of Minerals 35 (2008) 129–135 ( abstract )
  182. Andrew M. Walker, Richard P. Tyer, Richard P. Bruin and Martin T. Dove,
    The compressibility and high pressure structure of diopside from first principles simulation,
    Physics and Chemistry of Minerals 35 (2008) 359–366 ( abstract )
  183. Zongyan Zhao, Qingju Liu,
    Designed Highly Effective Photocatalyst of Anatase TiO2 Codoped with Nitrogen and Vanadium Under Visible-light Irradiation Using First-principles,
    Catalysis Letters 124 (2008) 111–117 ( abstract )
  184. Xiao-Yuan Liao et al.,
    Density functional theory study of H2 adsorption on the (1 0 0), (0 0 1) and (0 1 0) surfaces of Fe3C,
    Journal of Molecular Catalysis A: Chemical 292 (2008) 14–20 ( abstract )
  185. Dan Zhao, Wen-Dan Cheng, Hao Zhang, Shu-Ping Hang and Ming Fang,
    Structure determination and characterization of two rare-earth molybdenum borate compounds: LnMoBO6 (Ln = La, Ce),
    Dalton Transactions (2008) 3709&ndandash;3714 ( abstract )
  186. Helen Chappell, Melinda Duer, Nicholas Groom, Chris Pickard and Paul Bristowe,
    Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations,
    Phys. Chem. Chem. Phys. 10 (2008) 600–606 ( abstract )
  187. Victor L. Vinograd, Dirk Bosbach, Bjorn Winkler and Julian D. Gale,
    Subsolidus phase relations in Ca2Mo2O8-NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations,
    Phys. Chem. Chem. Phys. 10 (2008) 3509–3518 ( abstract )
  188. Marina V. Koudriachova,
    Mechanism of Li-insertion into spinel-structured Li0.5TiO2,
    Phys. Chem. Chem. Phys. 10 (2008) 5094–5098 ( abstract )
  189. Sharon E. Ashbrook, Marica Cutajar, Chris J. Pickard, Richard I. Walton and Stephen Wimperis,
    Structure and NMR assignment in calcined and as-synthesized forms of AlPO-14: a combined study by first-principles calculations and high-resolution 27Al-31P MAS NMR correlation,
    Phys. Chem. Chem. Phys. 10 (2008) 5754–5764 ( abstract )
  190. Chen Huang and Emily A. Carter,
    Transferable local pseudopotentials for magnesium, aluminum and silicon,
    Phys. Chem. Chem. Phys. 10 (2008) 7109–7120 ( abstract )
  191. Weihua Zhu, Xiaowen Zhang, Wei Zhu and Heming Xiao,
    Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate,
    Phys. Chem. Chem. Phys. 10 (2008) 7318–7323 ( abstract )
  192. Xiang-Lan Xu, Wen-Kai Chen and Jun-qian Li,
    First-principles study of O2 adsorption and dissociation on the CuCr2O4 (100) surface,
    Journal of Molecular Structure: THEOCHEM 860 (2008) 18–23 ( abstract )
  193. Fang Chen, Hong Zhang, Feng Zhao, Qi-lei Li and Jian-ying Qu,
    A first-principles investigation on the hydrogen bond interaction in DATB,
    Journal of Molecular Structure: THEOCHEM 864 (2008) 89–92 ( abstract )
  194. S. H. Shah, P. D. Bristowe, A. M. Kolpak and A. M. Rappe,
    First principles study of three-component SrTiO3/BaTiO3/PbTiO3 ferroelectric superlattices,
    Journal of Materials Science 43 (2008) 3750–3760 ( abstract )
  195. C. L. Phillips and P. D. Bristowe,
    First principles study of the adhesion asymmetry of a metal/oxide interface,
    Journal of Materials Science 43 (2008) 3960–3968 ( abstract )
  196. Alexander Chroneos,
    Stability of impurity-vacancy pairs in germanium carbide,
    Journal of Materials Science: Materials in Electronics 19 (2008) 25–28 ( abstract )
  197. Jin-Long Tang, Jun Zhu, Wen-Feng Qin, Jie Xiong and Yan-Rong Li,
    Structure and dielectric characteristics of epitaxially strained BaTiO3 thin films,
    Journal of Materials Science: Materials in Electronics 19 (2008) 466–470 ( abstract )
  198. Rong An, Chunqing Wang, Yanhong Tian and Huaping Wu,
    Determination of the Elastic Properties of Cu3Sn Through First-Principles Calculations,
    Journal of Electronic Materials 37 (2008) 477–482 ( abstract )
  199. Rong An, Chunqing Wang and Yanhong Tian,
    Determination of the Elastic Properties of Au5Sn and AuSn from Ab Initio Calculations,
    Journal of Electronic Materials 37 (2008) 968–974 ( abstract )
  200. J.D. Benson and M. Martinka,
    Modeling of the Structural Properties of Hg1-xCdxTe,
    Journal of Electronic Materials 37 (2008) 1166–1170 ( abstract )
  201. Yanqing Shen and Zhongxiang Zhou,
    The effects of the doped Cu on the physical properties of KNbO3 crystal,
    Chemical Physics Letters 454 (2008) 114–117 ( abstract )
  202. B. Xiao et al.,
    First principles study on the electronic structures and stability of Cr7C3 type multi-component carbides,
    Chemical Physics Letters 459 (2008) 129–132 ( abstract )
  203. Mingce Long, Weimin Caa and Horst Kisch,
    Photoelectrochemical properties of nanocrystalline Aurivillius phase Bi2MoO6 film under visible light irradiation ,
    Chemical Physics Letters 461 (2008) 102–105 ( abstract )
  204. F D Jiang and J Y Feng,
    Electronic modification of Cu-based chalcopyrite semiconductors induced by lattice deformation and composition alchemy,
    Semiconductor Science and Technology 23 (2008) 0250012 ( abstract )
  205. A Bouhemadou and R Khenata,
    Elastic, electronic and optical properties of the filled tetrahedral semiconductor LiCdP,
    Semiconductor Science and Technology 23 (2008) 105024 ( abstract )
  206. Jingyang Wang, Yanchun Zhou, Ting Liao, Jie Zhang and Zhijun Lin,
    A first-principles investigation of the phase stability of Ti2AlC with Al vacancies,
    Scripta Materialia 58 (2008) 227–230 ( abstract )
  207. Jingyang Wang, Jiemin Wang, Yanchun Zhou, Zhijun Lin and Chunfeng Hu,
    Ab initio study of polymorphism in layered ternary carbide M4AlC3 (M = V, Nb and Ta),
    Scripta Materialia 58 (2008) 1043–1046 ( abstract )
  208. Ting Liao, Jingyang Wang, and Yanchun Zhou,
    Ab initio modeling of the formation and migration of monovacancies in Ti2AlC,
    Scripta Materialia 59 (2008) 854–857 ( abstract )
  209. Cuikun Lin et al.,
    Bluish-White Emission from Radical Carbonyl Impurities in Amorphous Al2O3 Prepared via the Pechini-Type Sol-Gel Process,
    Inorganic Chemistry 47 (2008) 49–55 ( abstract )
  210. Hongping Xiang and Zhijian Wu,
    Ab Initio Study on the Electronic, Magnetic, and Mechanical Properties of CaCu3V4O12,
    Inorganic Chemistry 47 (2008) 2706–2709 ( abstract )
  211. Hai-Long Jiang, Fang Kong, Yang Fan, and Jiang-Gao Mao,
    ZnVSe2O7 and Cd6V2Se5O21: New d10 Transition-Metal Selenites with V(IV) or V(V) Cations,
    Inorganic Chemistry 47 (2008) 7430–7437 ( abstract )
  212. Lei Zhang et al.,
    Topology Analysis and Nonlinear-Optical-Active Properties of Luminescent Metal-Organic Framework Materials Based on Zinc/Lead Isophthalates,
    Inorganic Chemistry 47 (2008) 8286–8293 ( abstract )
  213. Fang Kong, Hai-Long Jiang, Ting Hu and Jiang-Gao Mao,
    CsB3GeO7 and K2B2Ge3O10: Explorations of New Second-Order Nonlinear Optical Materials in the Borogermanate Systems,
    Inorganic Chemistry 47 (2008) 10611–10617 ( abstract )
  214. Hidenori Hiramatsu et al.,
    Crystal Structures, Optoelectronic Properties, and Electronic Structures of Layered Oxychalcogenides MCuOCh (M = Bi, La; Ch = S, Se, Te): Effects of Electronic Configurations of M3+ Ions,
    Chemistry of Materials 20 (2008) 326–334 ( abstract )
  215. C. J. Duan et al.,
    Preparation, Electronic Structure, and Photoluminescence Properties of Eu2+ - and Ce3+/Li+ -Activated Alkaline Earth Silicon Nitride MSiN2 (M = Sr, Ba),
    Chemistry of Materials 20 (2008) 1597–1605 ( abstract )
  216. Luis Mafra et al.,
    Characterization of Layered γ-Titanium Phosphate (C2H5NH3)[Ti(H1.5PO4)(PO4)]2.H2O Intercalate: A Combined NMR, Synchrotron XRD, and DFT Calculations Study,
    Chemistry of Materials 20 (2008) 3944–3953 ( abstract )
  217. K. Tse and J. Robertson,
    Work function control at metal high-dielectric-constant gate oxide interfaces,
    Microelectronic Engineering 85 (2008) 9–14 ( abstract )
  218. B. Xiao, J.D. Xing, S.F. Ding and W. Su,
    Stability, electronic and mechanical properties of Fe2B,
    Physica B 403 (2008) 1723–1730 ( abstract )
  219. Y.C. Ding, A.P. Xiang, M. Xub, W.J. Zhu,
    Electronic structures and optical properties of γ-Si3N4 doped with La,
    Physica B 403 (2008) 2200–2206 ( abstract )
  220. B. Xiao et al.,
    Theoretical study on the stability and mechanical property of Cr7C3,
    Physica B 403 (2008) 2273–2281 ( abstract )
  221. Yun-Dong Guo, Ze-Jin Yang, Qing-He Gao, Wei Dai,
    Structural and elastic properties of MgS via first-principle calculations,
    Physica B 403 (2008) 2367–2371 ( abstract )
  222. M. Xu, Y.C. Ding, G. Xiong, W.J. Zhu, H.L. He,
    Theoretical prediction of electronic structures and optical properties of Y-doped γ-Si3N4,
    Physica B 403 (2008) 2515–2520 ( abstract )
  223. A. Bouhemadou,
    Prediction study of structural and elastic properties under pressure effect of M2SnC (M =Ti, Zr, Nb, Hf),
    Physica B 403 (2008) 2707–2713 ( abstract )
  224. Feng Peng, Hongzhi Fu and Xiangdong Yang,
    Ab initio study of phase transition and thermodynamic properties of PtN,
    Physica B 403 (2008) 2851–2855 ( abstract )
  225. L. Louail, K. Haddadia, D. Maouchea, F. Ali Sahraouia and A. Hachemi,
    Electronic band structure of calcium selenide under pressure,
    Physica B 403 (2008) 3022–3026 ( abstract )
  226. Yu-Ping Lu, Duan-Wei He, Jun Zhu, Xiang-Dong Yang,
    First-principles study of pressure-induced phase transition in silicon carbide,
    Physica B 403 (2008) 3543–3546 ( abstract )
  227. Hui Wang et al.,
    First-principles calculations of zone-center phonons in CsB3O5: Comparison with experiment,
    Physica B 403 (2008) 4189–4195 ( abstract )
  228. K. H. He, G. Zheng, G. Chen, M. Wan, G. F. Ji,
    The electronic structure and ferromagnetism of TM (TM=V, Cr, and Mn)-doped BN(5, 5) nanotube: A first-principles study,
    Physica B 403 (2008) 4213–4216 ( abstract )
  229. J. Zhang, D. W. Zhou, P. Peng, J. S. Liu,
    First-principles investigation of Mg2THy (T=Ni, Co, Fe) complex hydrides,
    Physica B 403 (2008) 4217–4223 ( abstract )
  230. Feng Peng, Dong Chen, Hongzhi Fu, Xinlu Cheng,
    The phase transition and the elastic and thermodynamic properties of AlN: First principles,
    Physica B 403 (2008) 4259–l4263 ( abstract )
  231. Yuliang Mao, Jianxin Zhong and Yanping Chen,
    First principles study of the band structure and dielectric function of (6,6) single-walled zinc oxide nanotube,
    Physica E 40 (2008) 499–502 ( abstract )
  232. M. Guignard, U. Werner-Zwanziger and J.W. Zwanziger,
    Glass-former/glass-modifier interactions and the stress-optic response,
    Journal of Non-Crystalline Solids 354 (2008) 79–83 ( abstract )
  233. John Robertson,
    Physics of amorphous conducting oxides,
    Journal of Non-Crystalline Solids 354 (2008) 2791–2795 ( abstract )
  234. Weihua Zhu, Heming Xiao,
    Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3,
    Journal of Computational Chemistry 29 (2008) 176–184 ( abstract )
  235. J. J. Harrison, C. Y. Chan, A. Onopchenko, A. R. Pradhan and M. Petersen,
    Neutral zinc(II) O,O-di-alkyldithiophosphates - variable temperature 31P NMR and quantum chemical study of the ZDDP monomer-dimer equilibrium,
    Magnetic Resonance in Chemistry 46 (2008) 115–124 ( abstract )
  236. Jian-Ping Zou et al.,
    A new approach to Hg1-xCdxTe: Syntheses, crystal and band structures, and optical properties,
    Solid State Sciences 10 (2008) 69–73 ( abstract )
  237. J. A. Ball et al.,
    Defect processes in MgAl2O4 spinel,
    Solid State Sciences 10 (2008) 717–724 ( abstract )
  238. Yong Yang et al.,
    Towards the understanding of poor electrochemical activity of triclinic LiVOPO4: Experimental characterization and theoretical investigations,
    Solid State Sciences 10 (2008) 1292–1298 ( abstract )
  239. Weijuan Zhu, Xiaohong Yan and Yang Xiao,
    Hexagonal silicon nanotube confined inside a carbon nanotube: A first-principles study,
    Physics Letters A 372 (2008) 1308–1312 ( abstract )
  240. A. Bouhemadou, F. Djabi and R. Khenata,
    First principles study of structural, elastic, electronic and optical properties of the cubic perovskite BaHfO3,
    Physics Letters A 372 (2008) 4527–4531 ( abstract )
  241. X. Tang, H.F. Lu, C.Y. Ma, J.J. Zhao and Q.Y. Zhang,
    Ab initio investigations on the electronic structure and optical properties of HX-ZnO,
    Physics Letters A 372 (2008) 5372–5376 ( abstract )
  242. Lei Shi and Duan Weng,
    Formation of impurity bands in iodine cation substitutionally doped TiO2 and its effects on photoresponse and photogenerated carriers,
    Physics Letters A 372 (2008) 5901–5904 ( abstract )
  243. A. Bouhemadou and R. Khenata,
    Structural, electronic and elastic properties of M2SC (M = Ti, Zr, Hf) compounds,
    Physics Letters A 372 (2008) 6448–6452 ( abstract )
  244. Yupeng Yuan et al.,
    BaCeO3 as a novel photocatalyst with 4f electronic configuration for water splitting,
    Solid State Ionics 178 (2008) 1711–1713 ( abstract )
  245. Feng Peng, Hong-Zhi Fu and Xiang-Dong Yang,
    Transition phase and thermodynamic properties of PtC from first-principles calculations,
    Solid State Communications 145 (2008) 91–94 ( abstract )
  246. Bingbing Liu,
    Ab initio study of Cmca phase of Bi50Sn50 ordered alloys,
    Solid State Communications 146 (2008) 45–48 ( abstract )
  247. Y.C. Cheng, X.L. Wu, S.H. Li and Paul K. Chu,
    Ab initio determination of lattice dynamics and thermodynamics of β-BC2N,
    Solid State Communications 146 (2008) 69–72 ( abstract )
  248. A. Bouhemadou, R. Khenata, M. Kharoubi and Y. Medkour,
    First-principles study of structural and elastic properties of Sc2AC (A=Al, Ga, In, Tl),
    Solid State Communications 146 (2008) 175–180 ( abstract )
  249. Luyan Li et al.,
    Ferromagnetism in polycrystalline Cr-doped ZnO films: Experiment and theory,
    Solid State Communications 146 (2008) 420–424 ( abstract )
  250. C.L. Tan, X.H. Tian, G.J. Ji, T.L. Gui, W. Cai,
    Elastic property and electronic structure of TiNiPt high-temperature shape memory alloys,
    Solid State Communications 147 (2008) 8–10 ( abstract )
  251. Yanhui Liu et al.,
    Near-edge X-ray absorption fine structure of solid oxygen under high pressure: A density functional theory study,
    Solid State Communications 147 (2008) 126–129 ( abstract )
  252. Xiaoling Zhu, Dehua Li, Xinlu Cheng,
    Elasticity properties of the low-compressible material ReB2,
    Solid State Communications 147 (2008) 301–304 ( abstract )
  253. Y. Medkour, A. Bouhemadou and A. Roumili,
    Structural and electronic properties of M2InC (M = Ti, Zr, and Hf),
    Solid State Communications 148 (2008) 459–463 ( abstract )
  254. F. Ali Sahraoui, F. Arab, S. Zerroug and L. Louail,
    First-principles study of structural and elastic properties of MgSe under hydrostatic pressure,
    Computational Materials Science 41 (2008) 538–541 ( abstract )
  255. Yanqing Shen and Zhongxiang Zhou,
    The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3 crystal,
    Computational Materials Science 41 (2008) 542–546 ( abstract )
  256. Run Long, Ying Dai, Baibiao Huang and Xueqin Sun,
    First-principles study of heavily B-doped silicon,
    Computational Materials Science 42 (2008) 161–167 ( abstract )
  257. Y. Long and N.X. Chen,
    Atomistic simulation of misfit dislocation in metal/oxide interfaces,
    Computational Materials Science 42 (2008) 426–433 ( abstract )
  258. Yanqing Shen and Zhongxiang Zhou,
    The effect of local ordering on the structure phase transition in disordered KTa1/2Nb1/2O3 from first principles studies,
    Computational Materials Science 42 (2008) 434–438 ( abstract )
  259. Zu-Fei Huang, Chun-Zhong Wang, Xing Meng, Yuan Sun and Gang Chen,
    Competition between ferromagnetic and antiferromagnetic interaction in monoclinic LiMnO2,
    Computational Materials Science 42 (2008) 504–509 ( abstract )
  260. Jun-ichi Tani and Hiroyasu Kido,
    Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations,
    Computational Materials Science 42 (2008) 531–536 ( abstract )
  261. Naisheng Xing, Hua Li, Jianmin Dong, Run Long and Changwen Zhang,
    First-principle prediction of half-metallic ferrimagnetism of the Heusler alloys Mn2CoZ (Z = Al, Ga, Si, Ge) with a high-ordered structure,
    Computational Materials Science 42 (2008) 600–605 ( abstract )
  262. Jijun Zhao and Hong Liu,
    High-pressure behavior of crystalline FOX-7 by density functional theory calculations,
    Computational Materials Science 42 (2008) 698–703 ( abstract )
  263. S. Goumri-Said and M.B. Kanoun,
    Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2,
    Computational Materials Science 43 (2008) 243–250 ( abstract )
  264. Zhijian Wu and Jian Meng,
    Ab initio study on the physical properties of CoN3 and RhN3 with skutterudite structure,
    Computational Materials Science 43 (2008) 495–500 ( abstract )
  265. Dan Wang et al.,
    Selective adsorption of cations on single-walled carbon nanotubes: A density functional theory study,
    Computational Materials Science 43 (2008) 886–891 ( abstract )
  266. Zexu Shao, Qiren Zhang, Tingyu Liu and Jianyu Chen,
    First-principles study on electronic structure and absorption spectra for the CaWO4 crystal with oxygen vacancy,
    Computational Materials Science 43 (2008) 1018–1021 ( abstract )
  267. Wen Lai Huang and Qingshan Zhu,
    Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts,
    Computational Materials Science 43 (2008) 1101–1108 ( abstract )
  268. A. Bouhemadou,
    Elastic constants and high pressure structural transitions in yttrium pnictides,
    Computational Materials Science 43 (2008) 1112–1116 ( abstract )
  269. G. Shao,
    Melting of metallic and intermetallic solids: An energetic view from DFT calculated potential wells,
    Computational Materials Science 43 (2008) 1141–1146 ( abstract )
  270. J.H. Li, Y. Dai, X.D. Dai, T.L. Wang and B.X. Liu,
    Development of n-body potentials for hcp-bcc and fcc-bcc binary transition metal systems,
    Computational Materials Science 43 (2008) 1207–1215 ( abstract )
  271. D. Maouche, L. Louail, P. Ruterana and M. Maamache,
    Formation and stability of di-transition-metal carbides TixZr1-xC, TixHf1-xC and HfxZr1-xC,
    Computational Materials Science 44 (2008) 347–350 ( abstract )
  272. Xinghong Zhang, Xiaoguang Luo, iecai Han, Jinping Li and Wenbo Han,
    Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: First principles calculations,
    Computational Materials Science 44 (2008) 411–421 ( abstract )
  273. Erjun Zhao and Zhijian Wu,
    Structural, electronic and mechanical properties of ReN2 from first principles,
    Computational Materials Science 44 (2008) 531–535 ( abstract )
  274. Yan-xia Liu et al.,
    Austenite composition design at the atomic scale for the iron-based multi-component alloy as cast,
    Computational Materials Science 44 (2008) 641–646 ( abstract )
  275. Hongzhi Fu, Dehua Li, Feng Peng, Tao Gao and Xinlu Cheng,
    Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures,
    Computational Materials Science 44 (2008) 774–778 ( abstract )
  276. J. Zhao, F.L. Meng, W.T. Zheng, A. Li and Q. Jiang,
    Theoretical investigation of atomic-scale (001) twinned martensite in the NiTi alloy,
    Materials Letters 62 (2008) 964–966 ( abstract )
  277. Hai-Long Jiang and Jiang-Gao Mao,
    Syntheses, crystal structures and optical properties of the first strontium selenium(IV) and tellurium(IV) oxychlorides: Sr3(SeO3)(Se2O5)Cl2 and Sr4(Te3O8)Cl4,
    Journal of Solid State Chemistry 181 (2008) 345–354 ( abstract )
  278. M. Fang et al.,
    A sodium gadolinium phosphate with two different types of tunnel structure: Synthesis, crystal structure, and optical properties of Na3GdP2O8,
    Journal of Solid State Chemistry 181 (2008) 2165–2170 ( abstract )
  279. Long-Hua Li, Jun-Qian Li and Li-Ming Wu,
    Electronic structures and optical properties of wurtzite type LiBSe2 (B=Al, Ga, In): A first-principles study,
    Journal of Solid State Chemistry 181 (2008) 2462–2468 ( abstract )
  280. Erjun Zhao and Zhijian Wu,
    Electronic and mechanical properties of 5d transition metal mononitrides via first principles,
    Journal of Solid State Chemistry 181 (2008) 2814–2827 ( abstract )
  281. Y. Li, R.A. van Santen and Th. Weber,
    High-temperature FeSFeS2 solid-state transitions: Reactions of solid mackinawite with gaseous H2S,
    Journal of Solid State Chemistry 181 (2008) 3151–3162 ( abstract )
  282. Emily M. Michie, Robin W. Grimes, Shirley K. Fong and Brian L. Metcalfe,
    Predicted energies and structures associated with the mixed calcium strontium fluorapatites,
    Journal of Solid State Chemistry 181 (2008) 3287–3293 ( abstract )
  283. Bin Wen, Jijun Zhao, Fudong Bai and Tingju Li,
    First-principle studies of Al-Ru intermetallic compounds,
    Intermetallics 16 (2008) 333–339 ( abstract )
  284. Jun-ichi Tani and Hiroyasu Kido,
    First-principles and experimental studies of impurity doping into Mg2Si,
    Intermetallics 16 (2008) 418–423 ( abstract )
  285. Jiemin Wang, Jingyang Wang, Yanchun Zhou and Chunfeng Hu,
    Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study,
    Acta Materialia 56 (2008) 1511–1518 ( abstract )
  286. Z.J. Lin et al.,
    Atomic-scale microstructure and elastic properties of quaternary Zr-Al-Si-C ceramics,
    Acta Materialia 56 (2008) 2022–2031 ( abstract )
  287. Jian-Min Lu, Qing-Miao Hu, Rui Yang,
    Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations,
    Acta Materialia 56 (2008) 4913–4920 ( abstract )
  288. Jing Zhu et al.,
    Crystal and band structures, and optical characterizations of sodium rare earth phosphates NaLnP2O7 and NaLn(PO3)4 (Ln = Ce, Eu),
    Journal of Alloys and Compounds 454 (2008) 419–426 ( abstract )
  289. X.D. Dai, J.H. Li and B.X. Liu,
    Effects of Ni, Ti and Hf on the glass forming ability of the Ni-Ti-Hf ternary alloys,
    Journal of Alloys and Compounds 456 (2008) 358–363 ( abstract )
  290. H.P. Xiang, X.J. Liu, X.F. Hao, b, J. Meng and Z.J. Wu,
    Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles,
    Journal of Alloys and Compounds 457 (2008) 571–577 ( abstract )
  291. Jun-ichi Tani and Hiroyasu Kido,
    Thermoelectric properties of Al-doped Mg2Si1-xSnx (x ≤ 0.1),
    Journal of Alloys and Compounds 466 (2008) 335–340 ( abstract )
  292. Yanqing Shen and Zhongxiang Zhou,
    The effect of B site cations on the electronic structure of para-electric KTa1/2Nb1/2O3 crystal,
    Journal of Alloys and Compounds 466 (2008) 525–529 ( abstract )
  293. Hai-Long Jiang, Shu-Ping Huang, Yang Fan, Jiang-Gao Mao, Wen-Dan Cheng,
    Explorations of New Types of Second-Order Nonlinear Optical Materials in Cd(Zn)-VV-TeIV-O Systems,
    Chemistry - A European Journal 14 (2008) 1972–1981 ( abstract )
  294. Run Long et al.,
    Effect of B-complexes on lattice structure and electronic properties in heavily boron-doped diamond,
    Diamond and Related Materials 17 (2008) 234–239 ( abstract )
  295. Bin Wen, Jijun Zhao, Michael J. Bucknum, Pingkun Yao and Tingju Li,
    First-principles studies of diamond polytypes,
    Diamond and Related Materials 17 (2008) 356–364 ( abstract )
  296. T. Van Regemorter and K. Larsson,
    Effect of substitutional N on the diamond CVD growth process: A theoretical approach,
    Diamond and Related Materials 17 (2008) 1076–1079 ( abstract )
  297. Bin Wen, Michael J. Bucknum, Jijun Zhao, Xu Guo and Tingju Li,
    Instabilities in cubic diamond under non-hydrostatic compressive stress,
    Diamond and Related Materials 17 (2008) 13353–1355 ( abstract )
  298. J. Hernandez-Paredes, D. Glossman-Mitnik, H.E. Esparza-Ponce, M.E. Alvarez-Ramos and A. Duarte-Moller,
    Band structure, optical properties and infrared spectrum of glycine-sodium nitrate crystal,
    Journal of Molecular Structure 875 (2008) 295–301 ( abstract )
  299. L. Seyfarth et al.,
    Structure elucidation of cyameluric acid by combining solid-state NMR spectroscopy, molecular modeling and direct-space methods,
    Journal of Molecular Structure 889 (2008) 217–228 ( abstract )
  300. Ming Fang et al.,
    A series of lithium rare earth polyphosphates [LiLn(PO3)4] (Ln = Tb, Ho, Yb) and their structural, optical, and electronic properties,
    Journal of Molecular Structure 891 (2008) 25–29 ( abstract )
  301. Dan Zhao et al.,
    Syntheses, crystal structures, and characterizations of LiM(PO3)4 (M = Y, Dy),
    Journal of Molecular Structure 892 (2008) 8–12 ( abstract )
  302. Hu Cui-E, Sun Li-Li, Zeng Zhao-Yi and Chen Xiang-Rong,
    Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations,
    Chinese Phys. Lett. 25 (2008) 675–678 ( abstract )
  303. Lian Dan et al.,
    High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA,
    Chinese Phys. Lett. 25 (2008) 899–902 ( abstract)
  304. Chen Xiang-Rong, Hu Cui-E, Zeng Zhao-Yi and Cai Ling-Cang,
    First-Principles Calculations for Elastic Properties of ZnS under Pressure,
    Chinese Phys. Lett. 25 (2008) 1064–1067 ( abstract)
  305. Zeng Zhao-Yi, Liu Zhong-Li, Chen Xiang-Rong, Cai Ling-Cang and Jing Fu-Qian,
    Structures and Equation of State of ε-Fe under High Pressure,
    Chinese Phys. Lett. 25 (2008) 1757–1760 ( abstract)
  306. Yang Xiao-Cui et al.,
    Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure,
    Chinese Phys. Lett. 25 (2008) 1807–1810 ( abstract)
  307. Cui Hong-Ling, Chen Xiang-Rong, Ji Guang-Fu and Wei Dong-Qing,
    Structures and Phase Transition of GaAs under Pressure,
    Chinese Phys. Lett. 25 (2008) 2169–2172 ( abstract)
  308. Meng Cong-Sen, Zhao Zeng-Xiu and Yuan Jian-Min,
    Radiative Transition Line Shape in Warm and Dense Argon Plasma: a Two-Centre Model Study,
    Chinese Phys. Lett. 25 (2008) 2452–2455 ( abstract)
  309. Liu Yan-Hui et al.,
    Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study,
    Chinese Phys. Lett. 25 (2008) 2610–2613 ( abstract)
  310. Chen Dong et al.,
    First-Principles Calculations of Elastic Properties of LaNi5 Compound,
    Chinese Phys. Lett. 25 (2008) 2950–2953 ( abstract)
  311. Gao Ting-Ge, Yi Jue-Min, Zhou Zi-Yao and Hu Xiao-Dong,
    First Principles Study of Aluminium Vacancy in Wurtzite Aluminium Nitride,
    Chinese Phys. Lett. 25 (2008) 2989–2992 ( abstract)
  312. Yun Jiang-Ni, Zhang Zhi-Yong and Zhang Fu-Chun,
    Adsorption and Reaction of CO on (100) Surface of SrTiO3 by Density Function Theory Calculation,
    Chinese Phys. Lett. 25 (2008) 3364–3367 ( abstract)
  313. Lu Lai-Yu, Wei Dong-Qing, Chen Xiang-Rong, and Ji Guang-Fu,
    First-Principles Calculations of Structures and Electronic Properties of Solid Pentaerythritol under Pressure,
    Chinese Phys. Lett. 25 (2008) 3368–3371 ( abstract)
  314. Tan Chang-Long, Tian Xiao-Hua and Cai Wei,
    Effect of Fe on Martensitic Transformation of NbRu High-Temperature Shape Memory Alloys: Experimental and Theoretical Study,
    Chinese Phys. Lett. 25 (2008) 3372–3374 ( abstract)
  315. Fu-Chun Zhang et al.,
    First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO,
    Chinese Phys. Lett. 25 (2008) 3735–3738 ( abstract)
  316. Hui-Liang Li et al.,
    VUV/UV/X-Ray Excited Luminescent Properties of Eu3+ and Pr3+ Doped BiSbO4,
    Chinese Phys. Lett. 25 (2008) 3790–3793 ( abstract)
  317. Li Yan-Ling and Zeng Zhi,
    Structural, Elastic and Electronic Properties of ReO2,
    Chinese Phys. Lett. 25 (2008) 4086–4089 ( abstract)
  318. Dong Chen et al.,
    Theoretical Study of Compressibility and Thermoelasticity of LaNi5-xAlx, (x = 0.3, 0.5 and 1.0),
    Chinese Phys. Lett. 25 (2008) 4352–4355 ( abstract)
  319. Tang Jin-Long, Zhu Jun, Qin Wen-Feng, Xiong Jie and Li Yan-Rong,
    Ab initio study of oxygen-vacancy LaAlO3 (001) surface,
    Chinese Physics B 17 (2008) 655–661 ( abstract )
  320. Cheng Yan, Lu Lai-Yu, Jia Ou-He and Chen Xiang-Rong,
    Phase transition and thermodynamic properties of SrS via first-principles calculations,
    Chinese Physics B 17 (2008) 1355–1359 ( abstract )
  321. Zhu Jun, Yu Jing-Xin, Wang Yan-Ju, Chen Xiang-Rong and Jing Fu-Qian,
    First-principles calculations for elastic properties of rutile TiO2 under pressure,
    Chinese Physics B 17 (2008) 2216–2221 ( abstract )
  322. San Xiao-Jiao, He Zhi, Ma Yan-Ming, Cui Tian, Liu Bing-Bing and Zou Guang-Tian,
    Electronic structure and optical properties of LiXH3 and XLiH3 (X = Be, B or C),
    Chinese Physics B 17 (2008) 2222–2228 ( abstract )
  323. Xiong De-Ping, Zhou Shou-Li, Wang Qi, and Ren Xiao-Min,
    First-principles investigation of BAs and BxG1-xAs alloys,
    Chinese Physics B 17 (2008) 3062–3066 ( abstract )
  324. Xian-Hua Hou et al.,
    First-principles study of interphase Ni3Sn in Sn-Ni alloy for anode of lithium ion battery,
    Chinese Physics B 17 (2008) 3422–3427 ( abstract )
  325. Yang Yu-Rong, Yan Xiao-Hong, Guo Zhao-Hui and Deng Yu-Xiang,
    Common electronic band gaps and similar optical properties of ZnO nanotubes,
    Chinese Physics B 17 (2008) 3433–3443 ( abstract )
  326. K.Haddadi, L.Louail, D.Maouche,
    Elastic Properties of Potassium Halides under Pressure,
    Journal of Materials Science and Technology 24 (2008) 241–244 ( abstract )
  327. V. J. Keast and M. Bosman,
    Applications and theoretical simulation of low-loss electron energy-loss spectra,
    Materials Science and Technology 24 (2008) 651–659 ( abstract )
  328. A. Bouhemadou,
    Structural and elastic properties under pressure effect of Hf2AlN and Hf2AlC,
    High Pressure Research 28 (2008) 45–53 ( abstract )
  329. G. K. P. Dathara and D. S. Mainardi,
    Structure and dynamics of Ti-Al-H compounds in Ti-doped NaAlH4,
    Molecular Simulation 34 (2008) 201–210 ( abstract )
  330. Abhijit Chatterjee, Maya Chatterjee,
    Computational designing of gradient type catalytic membrane: application to the conversion of methanol to ethylene,
    Molecular Simulation 34 (2008) 1091–1097 ( abstract )
  331. Fan Qunbo, Wang Fuchi, Zhang Huiling, Zhang Feng,
    Study of ZrO2 phase structure and electronic properties,
    Molecular Simulation 34 (2008) 1099–1103 ( abstract )
  332. Akio Shigemi, Takahiro Wada,
    Crystallographic phase stabilities and electronic structures in AgNbO3 by first-principles calculation,
    Molecular Simulation 34 (2008) 1105–1114 ( abstract )
  333. Sabyasachi Sen,
    Density functional theory calculations of 11B NMR parameters in crystalline borates,
    Molecular Simulation 34 (2008) 1115–1120 ( abstract )
  334. Fan Qunbo, Zhang Feng, Wang Fuchi, Zhang Huiling,
    Prediction of the intrinsic thermal conductivity of phonons in dielectric and semiconductor materials based on the density of the lattice vibration energy,
    Molecular Simulation 34 (2008) 1129–1132 ( abstract )
  335. Kyung Su Oh et al.,
    Movement of hydrogen molecules in pristine, hydrogenated and nitrogen-doped single-walled carbon nanotubes,
    Molecular Simulation 34 (2008) 1245–1252 ( abstract )
  336. David Guzman, Miguel Cruz and Chumin Wang,
    Electronic and optical properties of ordered porous germanium,
    Microelectronics Journal 39 (2008) 523–525 ( abstract )
  337. Junjie Wang et al.,
    Theoretical Investigation for the Active-to-Passive Transition in the Oxidation of Silicon Carbide,
    Journal of the American Ceramic Society 91 (2008) 1665–1673 ( abstract )
  338. Zhigang Zhu et al.,
    Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO,
    Japanese Journal of Applied Physics 47 (2008) 2999–3006 ( abstract )
  339. Bo-Ting Liou,
    Study of Lattice Constant and Bulk Modulus in Zincblende InGaN Using Local Density Approximation and Generalized Gradient Approximation,
    Japanese Journal of Applied Physics 47 (2008) 3350–3353 ( abstract )
  340. Juniji Tominaga et al.,
    Role of Ge Switch in Phase Transition: Approach using Atomically Controlled GeTe/Sb2Te3 Superlattice,
    Japanese Journal of Applied Physics 47 (2008) 5763–5766 ( abstract )
  341. John Tomkinson, Jennifer Riesz, Paul Meredith and Stewart F. Parker,
    The vibrational spectrum of indole: An inelastic neutron scattering study,
    Chemical Physics 345 (2008) 230–238 ( abstract )
  342. F.N. Skomurski, L.C. Shuller, R.C. Ewing and U. Becker,
    Corrosion of UO2 and ThO2: A quantum-mechanical investigation,
    Journal of Nuclear Materials 375 (2008) 290–310 ( abstract )
  343. Katie R. Mitchell-Koch, Adam J. Matzger,
    Evaluating computational predictions of the relative stabilities of polymorphic pharmaceuticals,
    Journal of Pharmaceutical Sciences 97 (2008) 2121–2129 ( abstract )
  344. Hanyue Zhao and Nanxian Chen,
    An inverse adhesion problem for extracting interfacial pair potentials for the Al(0 0 1)/3C-SiC(0 0 1) interface,
    Inverse Problems 24 (2008) 035019 ( abstract )
  345. XianHua Hou et al.,
    Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO4,
    Chinese Science Bulletin 53 (2008) 1763–1767 ( abstract )
  346. Wei-Hua Zhu, Xiao-Wen Zhang, Tao Wei, He-Ming Xiao,
    DFT Study of Effects of Potassium Doping on Band Structure of Crystalline Cuprous Azide,
    Chinese Journal of Chemistry 26 (2008) 2145–2149 ( abstract )
  347. Y. Ding et al.,
    First-principles study of γ-Si3N4 with generalized gradient approximation and local density approximation,
    International Journal of Modern Physics B 22 (2008) 2157–2167 ( abstract )
  348. A. Bouhemadou,
    Calculated structural and elastic properties of M2InC (M = Sc, Ti, V, Zr, Nb, Hf, Ta),
    Modern Physics Letters B 22 (2008) 2063–2076 ( abstract )
  349. Xiaojun Xie et al.,
    Structural study of cubic pyrochlores based on quantum mechanical simulation,
    Ceramics International 34 (2008) 689–693 ( abstract )
  350. S. Ye, C.-H. Wang, Z.-S. Liu, J. Lu and X.-P. Jing,
    Photoluminescence and energy transfer of phosphor series Ba2-zSrzCaMo1-yWyO6:Eu,Li for white light UVLED applications,
    Applied Physics B 91 (2008) 551–557 ( abstract )
  351. Ping Qian, Hui-Jun Tian, Jiang Shen and Nan-Xian Chen,
    Atomistic simulation on the structure and thermodynamic properties of the UCu5Al7 derivatives,
    Modelling Simul. Mater. Sci. Eng. 16 (2008) 045004 ( abstract )
  352. A Bouhemadou,
    Theoretical study of the structural, elastic and electronic properties of the GeX2O4 (X = Mg, Zn, Cd) compounds under pressure,
    Modelling Simul. Mater. Sci. Eng. 16 (2008) 055007 ( abstract )
  353. Cheng Yan, Lu Lai-Yu, Jia Ou-He and Gou Qing-Quan,
    First-Principle Calculations for Transition Phase and Elastic Properties of SrS,
    Communications in Theoretical Physics 49 (2008) 1611–1614 ( abstract )
  354. Jia-Jin Tan et al.,
    Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations,
    Communications in Theoretical Physics 50 (2008) 220–226 ( abstract )
  355. Zhang Wei, Chen Xiang-Rong, Cai Ling-Cang and Gou Qing-Quan,
    Electronic and Optical Properties of Rock-Salt AlN under High Pressure via First-Principles Analysis,
    Communications in Theoretical Physics 50 (2008) 990–994 ( abstract )
  356. Shinta Watanabe and Kazuyoshi Ogasawara,
    Experimental and First-Principles Analysis of 4f-5d Absorption Spectrum for Ce3+ in LiYF4 Considering Lattice Relaxation,
    Journal of the Physical Society of Japan 77 (2008) 084702 ( abstract )
  357. Robert J. Heaton and Paul A. Madden,
    Fluctuating ionic polarizabilities in the condensed phase: first-principles calculations of the Raman spectra of ionic melts,
    Molecular Physics 106 (2008) 703–1719 ( abstract )
  358. Lai-Yu Lu et al.,
    The first principle studies of the structural and vibrational properties of solid β-HMX under compression,
    Molecular Physics 106 (2008) 2569–2580 ( abstract )
  359. Lei Liu et al.,
    Study of high-pressure and high-temperature behaviors and α-to-β phase transition of forsterite by first-principles and quasi-harmonic Debye model,
    Computer Physics Communications 179 (2008) 417–423 ( abstract )
  360. Tanguy Van Regemorter, Karin Larsson,
    A Theoretical Study of Nitrogen-Induced Effects on Initial Steps of Diamond CVD Growth,
    Chemical Vapor Deposition 14 (2008) 224–231 ( abstract )
  361. Cui Xia Yan et al,
    Investigation of low-resistivity from hydrogenated lightly B-doped diamond by ion implantation,
    Science and Technology of Advanced Materials 9 (2008) 025014 ( abstract )
  362. J. Zhang, D. W. Zhou, P. Peng, J. S. Liu,
    First-principles plane-wave pseudopotential method calculations for Cu alloying Mg2Ni hydride,
    Materials Science-Poland 26 (2008) 681–691 ( abstract )
  363. B. Andriyevsky, W. Ciepluch-Trojanek, C. Cobet, A. Patryn, N. Esser,
    Optical spectra of triglycine sulfate crystals in the range of 7-33 eV and its changes at phase transition,
    Phase Transitions 81 (2008) 949–961 ( abstract )
  364. C. L. Tan et al,
    Performance improvement of LiMn2O4 as cathode material for lithium ion battery with bismuth modification,
    Journal of Power Sources 184 (2008) 408–413 ( abstract )
  365. Arne Thomas et al,
    Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts,
    Journal of Materials Chemistry 18 (2008) 4893–4908 ( abstract )
  366. R.J. Nicholls,
    Calculated loss function of C60: The effect of bond length,
    Ultramicroscopy 108 (2008) 1476–1477 ( abstract )
  367. Ting Zhang, Qing Chen, and Lian-Mao Peng,
    Hydrothermal Reaction Mechanism and Pathway for the Formation of K2Ti6O13 Nanowires,
    Advanced Functional Materials 18 (2008) 3018–3025 ( abstract )
  368. Y. Medkour, A. Roumili and D. Maouche,
    Pressure effect on the structural and elastic properties of ternary compounds M2AlC (M = Ti, V, Nb, and Ta); ab initio study,
    The European Physical Journal Applied Physics 44 (2008) 125–129 ( abstract )
  369. Erick A. Juarez-Arellano et al.,
    Reaction of rhenium and carbon at high pressures and temperatures,
    Zeitschrift fur Kristallographie 223 (2008) 492–501 ( abstract )
  370. Yumei Dai, Xun Wang, Yujie Dai, and Yongqing Ma,
    The Theoretical Calculation of the Contents of Si and Ni in Multi-Composition Alloy Steel,
    Journal of Computational and Theoretical Nanoscience 5 (2008) 1665–1667 ( abstract )
  371. Yupeng Yuan et al.,
    Synthesis and photocatalytic characterization of a new photocatalyst BaZrO3,
    International Journal of Hydrogen Energy 33 (2008) 5941–5946 ( abstract )
  372. Yu-Ching Shih, Sheng D. Chao, Yeng-Tseng Wang, Heng-Chuan Kan, and Kuang-Chong Wu,
    Charge transfer of alkanethiolate adsorbed on Au(111) surface : First-principles calculations,
    Proc. 7th IEEE Int. Conf. Nanotechnology, Aug. 2-5 2007, Hong Kong (2008) 275–278 ( abstract )
  373. Yu-Ching Shih, Sheng D. Chao, Heng-Chuan Kan, and Kuang-Chong Wu,
    Surface dipole induced by alkanethiolate adsorbated on Au(111),
    Proc. 3rd IEEE Int. Conf. NEMS 2008 (2008) 187–191 ( abstract )
  374. Gang Zhang, Ming-Bin Yu, Chih-Hang Tung, Guo-Qiang Lo,
    Quantum Size Effects on Dielectric Constants and Optical Absorption of Ultrathin Silicon Films,
    Electron Device Letters, IEEE 29 (2008) 1302–1305 ( abstract )
  375. A. Chroneos, H. Bracht, R.W. Grimes and B.P. Uberuaga,
    Phosphorous clustering in germanium-rich silicon germanium,
    Materials Science and Engineering: B 154-155 (2008) 72–75 ( abstract )
  376. Elizabeth D.A. Ferriss, Eric J. Essene, Udo Becker,
    Computational study of the effect of pressure on the Ti-in-zircon geothermometer,
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