BIOVIA Materials Studio

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CASTEP Scientific References - 2010

  1. Alvin L.-S. Chua, Nicole A. Benedek, Lin Chen, Mike W. Finnis and Adrian P. Sutton,
    A genetic algorithm for predicting the structures of interfaces in multicomponent systems,
    Nature Materials 9 (2010) 418–422 ( abstract )
  2. Zhiguo Yi et al.,
    An orthophosphate semiconductor with photooxidation properties under visible-light irradiation,
    Nature Materials 9 (2010) 559–564 ( abstract )
  3. Chris J. Pickard and R. J. Needs,
    Aluminium at terapascal pressures,
    Nature Materials 9 (2010) 624–627 ( abstract )
  4. Florian von Wrochem et al.,
    Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions,
    Nature Nanotechnology 5 (2010) 618–624 ( abstract )
  5. Wansheng Xiao, Dayong Tan, Xiaolin Xiong, Jing Liu, and Jian Xu,
    Large volume collapse observed in the phase transition in cubic PbCrO3 perovskite,
    PNAS 107 (2010) 14026–14029 ( abstract )
  6. G. Mercurio et al.,
    Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches,
    Physical Review Letters 104 (2010) 036102 ( abstract )
  7. Xin-Zheng Li, Matthew I. J. Probert, Ali Alavi, and Angelos Michaelides,
    Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces,
    Physical Review Letters 104 (2010) 066102 ( abstract )
  8. Albert P. Bartok, Mike C. Payne, Risi Kondor, Gabor Csanyi,
    Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons,
    Physical Review Letters 104 (2010) 136403 ( abstract )
  9. Adem Tekin, Riccarda Caputo, and Andreas Zuttel,
    First-Principles Determination of the Ground-State Structure of LiBH4 ,
    Physical Review Letters 104 (2010) 215501 ( abstract )
  10. Alexandra Friedrich et al.,
    Novel Rhenium Nitrides,
    Physical Review Letters 105 (2010) 085504 ( abstract )
  11. M. K. Bradley et al.,
    Methoxy Species on Cu(110): Understanding the Local Structure of a Key Catalytic Reaction Intermediate,
    Physical Review Letters 105 (2010) 086101 ( abstract )
  12. G. Otero et al.,
    Ordered Vacancy Network Induced by the Growth of Epitaxial Graphene on Pt(111),
    Physical Review Letters 105 (2010) 216102 ( abstract )
  13. D. Liu, S. Clark, and J. Robertson,
    Oxygen vacancy levels and electron transport in Al2O3,
    Applied Physics Letters 96 (2010) 032905 ( abstract )
  14. Zhenkui Zhang, Ying Dai, Baibiao Huang, and Myung-Hwan Whangbo,
    Quantum confinement effect on the vacancy-induced spin polarization in carbon, silicon, and germanium nanoparticles: Density functional analysis,
    Applied Physics Letters 96 (2010) 062505 ( abstract )
  15. Haowei Zhang et al.,
    Ionic doping effect in ZrO2 resistive switching memory,
    Applied Physics Letters 96 (2010) 123502 ( abstract )
  16. Fu-Yang Tian, Yuan-Xu Wang, V. C. Lo, and Jiang Sheng,
    An ab initio investigation of boron nanotube in ringlike cluster form,
    Applied Physics Letters 96 (2010) 131901 ( abstract )
  17. X. Wu et al.,
    Electrode material dependent breakdown and recovery in advanced high-k stacks,
    Applied Physics Letters 96 (2010) 202903 ( abstract )
  18. C. Eames, M. I. J. Probert, and S. P. Tear,
    The structure and growth direction of rare earth silicide nanowires on Si(100),
    Applied Physics Letters 96 (2010) 241903 ( abstract )
  19. Yi Sun et al.,
    Evidence for surface states in a single 3 nm diameter Co3O4 nanowire,
    Applied Physics Letters 96 (2010) 262106 ( abstract )
  20. Jiangang He, Kechen Wu, Rongjian Sa, Qiaohong Li, and Yongqin Wei,
    Modulating the electronic structures and optical absorption spectra of BeO nanotubes by uniaxial strain,
    Applied Physics Letters 97 (2010) 051901 ( abstract )
  21. Qi-Jun Liu et al.,
    Density functional theory study of 3R- and 2H-CuAlO2 under pressure,
    Applied Physics Letters 97 (2010) 141917 ( abstract )
  22. R. E. Simpson et al.,
    Non-melting super-resolution near-field apertures in Sb-Te alloys,
    Applied Physics Letters 97 (2010) 161906 ( abstract )
  23. Manny Gonzales, Jack Chessa, and C. V. Ramana,
    An ab initio study of the elastic behavior of single crystal group (IV) diborides at elevated temperatures,
    Applied Physics Letters 97 (2010) 211908 ( abstract )
  24. Z. T. Chen, L. Wang, X. L. Yang, C. D. Wang, and G. Y. Zhang,
    Mechanism of ultrahigh Mn concentration in epitaxially grown wurtzite Ga1-xMnxN,
    Applied Physics Letters 97 (2010) 222108 ( abstract )
  25. J. G. Guo et al.,
    The itinerant state of carriers in pnictide NaCu2P2: Role of distortion in CuP4 tetrahedra,
    Europhysics Letters 92 (2010) 57002 ( abstract )
  26. Minoru Osada et al.,
    Robust High-k Response in Molecularly Thin Perovskite Nanosheets,
    ACS Nano 4 (2010) 5225–5232 ( abstract )
  27. Michael Moseler, Felipe Cervantes-Sodi, Stephan Hofmann, Gabor Csanyi, and Andrea C. Ferrari
    Dynamic Catalyst Restructuring during Carbon Nanotube Growth,
    ACS Nano 4 (2010) 7587–7595 ( abstract )
  28. C. Rohr et al.,
    Molecular Jigsaw: Pattern Diversity Encoded by Elementary Geometrical Features,
    Nano Letters 10 (2010) 833–837 ( abstract )
  29. J. Wang, S. J. Xiong, X. L. Wu, T. H. Li, and Paul K. Chu,
    Glycerol-Bonded 3C-SiC Nanocrystal Solid Films Exhibiting Broad and Stable Violet to Blue-Green Emission,
    Nano Letters 10 (2010) 1466–1471 ( abstract )
  30. Jaeil Bai, Hideki Tanaka and Xiao Cheng Zeng,
    Graphene-like bilayer hexagonal silicon polymorph,
    Nano Research 3 (2010) 694–700 ( abstract )
  31. Guoliang Chai, Chensheng Lin, Minyi Zhang, Jinyun Wang and Wendan Cheng,
    First-principles study of CN carbon nitride nanotubes,
    Nanotechnology 21 (2010) 195702 ( abstract )
  32. Zenan Qi,
    A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons,
    Nanotechnology 21 (2010) 265702 ( abstract )
  33. Faxian Xiu et al.,
    Voltage-controlled ferromagnetic order in MnGe quantum dots,
    Nanotechnology 21 (2010) 375606 ( abstract )
  34. Xi Zhang, Jer-lai Kuo, Mingxia Gu, Ping Bai and Chang Q. Sun,
    Graphene nanoribbon band-gap expansion: Broken-bond-induced edge strain and quantum entrapment,
    Nanoscale 2 (2010) 2160–2163 ( abstract )
  35. Matete G. Mashapa, Suprakas Sinha Ray,
    Effect of Oxygen Doping on Electrical Properties of Small Radius (2, 1) Single-Walled Carbon Nanotubes,
    Journal of Nanoscience and Nanotechnology 10 (2010) 4234–4239 ( abstract )
  36. Fang-Ying Zhang, Z. Zeng, J. Q. You,,
    The Electronic and Optical Properties of Al2O3, MO, and MAl2O4 (M = Zn, Mg),
    Journal of Nanoscience and Nanotechnology 10 (2010) 5475–5478 ( abstract )
  37. Guosheng Shao et al.,
    Molecular Design of TiO2 for Gigantic Red Shift via Sublattice Substitution,
    Journal of Nanoscience and Nanotechnology 10 (2010) 7092–7096 ( abstract )
  38. Yong-Hui Zhang et al.,
    Effects of Stone-Wales Defect on the Interactions Between NH3, NO2 and Graphene,
    Journal of Nanoscience and Nanotechnology 10 (2010) 7347–7350 ( abstract )
  39. Hongzhi Luo et al.,
    The structural and magnetic properties of Mn2-xFexNiGa Heusler alloys,
    Journal of Applied Physics 107 (2010) 013905 ( abstract )
  40. De-ming Chen et al.,
    W-doped anatase TiO2 transparent conductive oxide films: Theory and experiment,
    Journal of Applied Physics 107 (2010) 063707 ( abstract )
  41. A. Chroneos,
    Dopant-vacancy cluster formation in germanium,
    Journal of Applied Physics 107 (2010) 076101 ( abstract )
  42. Yanlu Li et al.,
    Structural, electronic, and optical properties of α, β, and γ-TeO2,
    Journal of Applied Physics 107 (2010) 093506 ( abstract )
  43. A. Chroneos and C. A. Londos,
    Interaction of A-centers with isovalent impurities in silicon,
    Journal of Applied Physics 107 (2010) 093518 ( abstract )
  44. Shao-Feng Ding et al.,
    Cu adhesion on tantalum and ruthenium surface: Density functional theory study,
    Journal of Applied Physics 107 (2010) 103534 ( abstract )
  45. J. N. Yun, Z. Y. Zhang, J. F. Yan, and W. Zhao,
    First-principles study of structural stability and electronic structure of La-doped Sr1.9375La0.0625TiO3.968 75,
    Journal of Applied Physics 107 (2010) 103711 ( abstract )
  46. N. Li, K. L. Yao, G. Y. Gao, L. Zhu, and Y. Y. Wu,
    Surface properties of the (001) surface of cubic BaMnO3: A density functional theory study,
    Journal of Applied Physics 107 (2010) 123704 ( abstract )
  47. Honglei Wu, Ruisheng Zheng, Wen Liu, Shu Meng, and Junyi Huang,
    C and Si codoping method for p-type AlN,
    Journal of Applied Physics 108 (2010) 053715 ( abstract )
  48. Aimin Hao et al.,
    First-principles investigations on electronic, elastic and optical properties of XC (X = Si, Ge, and Sn) under high pressure,
    Journal of Applied Physics 108 (2010) 063531 ( abstract )
  49. J. C. Li et al.,
    Vibrational and thermal properties of small diameter silicon nanowires,
    Journal of Applied Physics 108 (2010) 063702 ( abstract )
  50. Yuan Zhao, Theresa E. Feltes, John R. Regalbuto, Randall J. Meyer, and Robert F. Klie,
    In situ electron energy loss spectroscopy study of metallic Co and Co oxides,
    Journal of Applied Physics 108 (2010) 063704 ( abstract )
  51. Yoshiki Iwazaki, Toshimasa Suzuki, and Shinji Tsuneyuki,
    Negatively charged hydrogen at oxygen-vacancy sites in BaTiO3: Density-functional calculation,
    Journal of Applied Physics 108 (2010) 083705 ( abstract )
  52. Jihua Zhang et al.,
    Can we enhance two-dimensional electron gas from ferroelectric/GaN heterostructures?
    Journal of Applied Physics 108 (2010) 084501 ( abstract )
  53. Liming Sun et al.,
    First-principles studies of electronic, optical, and vibrational properties of LaVO4 polymorph,
    Journal of Applied Physics 108 (2010) 093519 ( abstract )
  54. M. G. Brik, A. Kaminska, and A. Suchocki,
    Ab initio calculations of structural, electronic, optical, and elastic properties of pure and Yb-doped InP at varying pressure,
    Journal of Applied Physics 108 (2010) 103520 ( abstract )
  55. Chris J. Pickard, R. J. Needs,
    Hypothetical low-energy chiral framework structure of group 14 elements,
    Physical Review B 81 (2010) 014106 ( abstract )
  56. K. Y. Tse, D. Liu, and J. Robertson,
    Electronic and atomic structure of metal-HfO2 interfaces,
    Physical Review B 81 (2010) 035325 ( abstract )
  57. Raphael Shirley, Markus Kraft, Oliver R. Inderwildi,
    Electronic and optical properties of aluminium-doped anatase and rutile TiO2 from ab initio calculations,
    Physical Review B 81 (2010) 075111 ( abstract )
  58. J. A. Verges and P. L. de Andres,
    Trapping of electrons near chemisorbed hydrogen on graphene,
    Physical Review B 81 (2010) 075423 ( abstract )
  59. Hayley McKay, David J. Wales, S. J. Jenkins, J. A. Verges, and P. L. de Andres,
    Hydrogen on graphene under stress: Molecular dissociation and gap opening,
    Physical Review B 81 (2010) 075425 ( abstract )
  60. Payam Kaghazchi and Timo Jacob,
    Oxygen-induced reconstruction of Re(101-10) studied by density functional theory,
    Physical Review B 81 (2010) 075431 ( abstract )
  61. D. Spagnoli, K. Refson, K. Wright, and J. D. Gale
    Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite,
    Physical Review B 81 (2010) 094106 ( abstract )
  62. S. J. Clark, J. Robertson, S. Lany, and A. Zunger,
    Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals,
    Physical Review B 81 (2010) 115311 ( abstract )
  63. Shinta Watanabe, Kazuyoshi Ogasawara, Masahito Yoshino, and Takanori Nagasaki,
    First-principles and experimental analysis of fn-fn-1d1 absorption spectra and multiplet energy levels of Pr3+, Nd3+, and U3+ in LiYF4,
    Physical Review B 81 (2010) 125128 ( abstract )
  64. J. Sanchez, J. Fullea, M. C. Andrade, and P. L. de Andres,
    Ab initio molecular dynamics simulation of hydrogen diffusion in α-iron,
    Physical Review B 81 (2010) 132102 ( abstract )
  65. Pavlin D. Mitev, Kersti Hermansson, Barbara Montanari, and Keith Refson,
    Soft modes in strained and unstrained rutile TiO2,
    Physical Review B 81 (2010) 134303 ( abstract )
  66. Yuki Nakamoto et al.,
    Ca-VI: A high-pressure phase of calcium above 158 GPa,
    Physical Review B 81 (2010) 140106 ( abstract )
  67. Erlend R. M. Davidson, Ali Alavi, and Angelos Michaelides,
    Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110),
    Physical Review B 81 (2010) 153410 ( abstract )
  68. Hannes Guhl, Wolfram Miller, and Karsten Reuter,
    Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study,
    Physical Review B 81 (2010) 155455 ( abstract )
  69. M. Blanco-Rey and G. Jones,
    Asymmetric relief of surface stress induced by a chiral adsorbate: Alaninate adsorption on Cu(110),
    Physical Review B 81 (2010) 205428 ( abstract )
  70. Xiao-Lin Wang et al.,
    Enhancement of the in-field Jc of MgB2 via SiCl4 doping,
    Physical Review B 81 (2010) 224514 ( abstract )
  71. Nergiz Ozcan, Tommi Kortelainen, Vyacheslav Golovanov, Tapio T. Rantala, and Juha Vaara,
    Electron spin resonance parameters of bulk oxygen vacancy in semiconducting tin dioxide,
    Physical Review B 81 (2010) 235202 ( abstract )
  72. M. Barbagallo et al.,
    Experimental and theoretical analysis of magnetic moment enhancement in oxygen-deficient EuO,
    Physical Review B 81 (2010) 235216 ( abstract )
  73. Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello,
    Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals,
    Physical Review B 82 (2010) 020202 ( abstract )
  74. Z. S. Lin et al.,
    Eliminating ultraviolet optical absorption through Fe-impurity engineering: Ab initio study of the nonlinear optical crystal K2Al2B2O7,
    Physical Review B 82 (2010) 035124 ( abstract )
  75. S. T. Murphy, A. Chroneos, C. Jiang, U. Schwingenschlogl, R. W. Grimes,
    Deviations from Vegard's law in ternary III-V alloys,
    Physical Review B 82 (2010) 073201 ( abstract )
  76. Stewart J. Clark and John Robertson,
    Screened exchange density functional applied to solids,
    Physical Review B 82 (2010) 085208 ( abstract )
  77. Henrik Gronbeck and Michael Odelius,
    Photoemission core-level shifts reveal the thiolate-Au(111) interface,
    Physical Review B 82 (2010) 085416 ( abstract )
  78. Frederik Claeyssens, Neil L. Allan, Nicholas C. Norman, and Christopher A. Russell,
    Design of three-dimensional solid-state boron oxide networks: Ab initio calculations using density functional theory,
    Physical Review B 82 (2010) 094119 ( abstract )
  79. K. M. O.Donnell, T. L. Martin, N. A. Fox, and D. Cherns,
    Ab initio investigation of lithium on the diamond C(100) surface,
    Physical Review B 82 (2010) 115303 ( abstract )
  80. Roland Gillen and John Robertson,
    Density functional theory screened-exchange approach for investigating electronical properties of graphene-related materials,
    Physical Review B 82 (2010) 125406 ( abstract )
  81. H. L. Zhang et al.,
    Static equation of state of bcc iron,
    Physical Review B 82 (2010) 132409 ( abstract )
  82. Xiang-Feng Zhou et al.,
    Ab initio study of the formation of transparent carbon under pressure,
    Physical Review B 82 (2010) 134126 ( abstract )
  83. Jedo Kim and Massoud Kaviany,
    Phonon-coupling enhanced absorption of alloyed amorphous silicon for solar photovoltaics,
    Physical Review B 82 (2010) 134205 ( abstract )
  84. Anthony E. Phillips, Jacqueline M. Cole, Thierry d'Almeida, and Kian Sing Low,
    Effects of the reaction cavity on metastable optical excitation in ruthenium-sulfur dioxide complexes,
    Physical Review B 82 (2010) 155118 ( abstract )
  85. A. V. Gavrilenko, C. S. McKinney, and V. I. Gavrilenko,
    Effects of molecular adsorption on optical losses of the Ag (111) surface,
    Physical Review B 82 (2010) 155426 ( abstract )
  86. J. Abad, C. Gonzalez, P. L. de Andres, and E. Roman,
    Characterization of thin silicon overlayers on rutile TiO2(110)-(1x1),
    Physical Review B 82 (2010) 165420 ( abstract )
  87. Payam Kaghazchi and Timo Jacob,
    Nitrogen-induced roughening of Re surfaces on the atomic scale,
    Physical Review B 82 (2010) 165448 ( abstract )
  88. B. A. Hermann et al.,
    Molecular self-organization: Predicting the pattern diversity and lowest energy state of competing ordering motifs,
    Physical Review B 82 (2010) 165451 ( abstract )
  89. V. Badaut, P. Zeller, B. Dorado, and M. L. Schlegel,
    Influence of exchange correlation on the symmetry and properties of siderite according to density-functional theory,
    Physical Review B 82 (2010) 205121 ( abstract )
  90. Alexandra Friedrich, Bjoern Winkler, Keith Refson, Victor Milman,
    Vibrational properties of Re3N from experiment and theory,
    Physical Review B 82 (2010) 224106 ( abstract )
  91. Jihua Zhang et al.,
    Probe pressure dependence of nanoscale capacitance-voltage characteristic for AlGaN/GaN heterostructures,
    Review of Scientific Instruments 81 (2010) 103704 ( abstract )
  92. Elodie Salager et al.,
    Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy,
    J. Am. Chem. Soc. 132 (2010) 2564–2566 ( abstract )
  93. Lionel A. Truflandier et al.,
    DFT-NMR Investigation and 51V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs4[H2V10O28].4H2O,
    J. Am. Chem. Soc. 132 (2010) 4653–4668 ( abstract )
  94. Itzam De Gortari et al.,
    Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State,
    J. Am. Chem. Soc. 132 (2010) 5993–6000 ( abstract )
  95. Kirstin Brezesinski et al.,
    Pseudocapacitive Contributions to Charge Storage in Highly Ordered Mesoporous Group V Transition Metal Oxides with Iso-Oriented Layered Nanocrystalline Domains,
    J. Am. Chem. Soc. 132 (2010) 6982–6990 ( abstract )
  96. Karen E. Johnston et al.,
    The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations,
    J. Am. Chem. Soc. 132 (2010) 8732–8746 ( abstract )
  97. Zhiyong Wang et al.,
    Mixed Low-Dimensional Nanomaterial: 2D Ultranarrow MoS2 Inorganic Nanoribbons Encapsulated in Quasi-1D Carbon Nanotubes,
    J. Am. Chem. Soc. 132 (2010) 13840–13847 ( abstract )
  98. John M. Griffin, Jonathan R. Yates, Andrew J. Berry, Stephen Wimperis, and Sharon E. Ashbrook,
    High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Hydroxy-Silicate,
    J. Am. Chem. Soc. 132 (2010) 15651–15660 ( abstract )
  99. Wang Gao, John A. Keith, Josef Anton, and Timo Jacob,
    Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111),
    J. Am. Chem. Soc. 132 (2010) 18377–18385 ( abstract )
  100. A. Bouhemadou,
    Structural, elastic, electronic and thermal properties of M2SbP (M = Ti, Zr and Hf),
    Philosophical Magazine 90 (2010) 1623–1638 ( abstract )
  101. Guangming Cheng, Haiyan Qian, Lianlong He, Hengqiang Ye,
    Characterization of a new Nb-silicide (δ-Nb11Si4) in Nb-Si binary systems,
    Philosophical Magazine 90 (2010) 2557–2568 ( abstract )
  102. M. G. Brik, A. Majchrowski, L. Jaroszewicz, A. Wojciechowski, I. V. Kityk,
    Spectroscopy of YAl3(BO3)4:Cr3+ crystals following first principles and crystal field calculations,
    Philosophical Magazine 90 (2010) 4569–4578 ( abstract )
  103. Zhongxia Han et al.,
    Novel Large-Pore Aluminophosphate Molecular Sieve STA-15 Prepared Using the Tetrapropylammonium Cation As a Structure Directing Agent,
    Chemistry of Materials 22 (2010) 338–346 ( abstract )
  104. Bing-Ping Yang et al.,
    NaVO2(IO3)2(H2O): A Unique Layered Material Produces A Very Strong SHG Response,
    Chemistry of Materials 22 (2010) 1545–1550 ( abstract )
  105. Dennis P. Butcher, Jr. and Andrew A. Gewirth,
    Photoelectrochemical Response of TlVO4 and InVO4:TlVO4 Composite,
    Chemistry of Materials 22 (2010) 2555–2562 ( abstract )
  106. Jerome Deschamps et al.,
    Tuning Topochemical Polymerization of Diacetylenes: A Joint Synthetic, Structural, Photophysical, and Theoretical Study of a Series of Analogues of a Known Reactive Monomer, 1,6-Bis(diphenylamino)-2,4-hexadiyne (THD),
    Chemistry of Materials 22 (2010) 3961–3982 ( abstract )
  107. Alfonso Pedone,Thibault Charpentier, Gianluca Malavasi, and Maria Cristina Menziani,
    New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations,
    Chemistry of Materials 22 (2010) 5644–5652 ( abstract )
  108. Igor Moudrakovski, Stephen Lang, Serguei Patchkovskii and John Ripmeester,
    High Field 33S Solid State NMR and First-Principles Calculations in Potassium Sulfates,
    J. Phys. Chem. A 114 (2010) 309–316 ( abstract )
  109. Hong-Ling Cui et al.,
    First-Principles Study of High-Pressure Behavior of Solid β-HMX,
    J. Phys. Chem. A 114 (2010) 1082–1092 ( abstract )
  110. Cory M. Widdifield and David L. Bryce,
    Solid-State 79/81Br NMR and Gauge-Including Projector-Augmented Wave Study of Structure, Symmetry, and Hydration State in Alkaline Earth Metal Bromides,
    J. Phys. Chem. A 114 (2010) 2102–2116 ( abstract )
  111. B. J. Nagare, Sajeev Chacko, D. G. Kanhere,
    Ferromagnetism in Carbon-Doped Zinc Oxide Systems,
    J. Phys. Chem. A 114 (2010) 2689–2696 ( abstract )
  112. Dawn L. Geatches, Stewart J. Clark, and Hugh C. Greenwell,
    Role of Clay Minerals in Oil-Forming Reactions,
    J. Phys. Chem. A 114 (2010) 3569–3575 ( abstract )
  113. Hong Yan, Min Wei, Jing Ma, David G. Evans, and Xue Duan,
    Plane-Wave Density Functional Theory Study on the Structural and Energetic Properties of Cation-Disordered Mg-Al Layered Double Hydroxides,
    J. Phys. Chem. A 114 (2010) 7369–7376 ( abstract )
  114. Francesca Bleken et al.,
    Thermochemistry of Organic Reactions in Microporous Oxides by Atomistic Simulations: Benchmarking against Periodic B3LYP,
    J. Phys. Chem. A 114 (2010) 7391–7397 ( abstract )
  115. Amy L. Webber, Lyndon Emsley, Rosa M. Claramunt, and Steven P. Brown,
    NMR Crystallography of Campho[2,3-c]pyrazole (Z' = 6): Combining High-Resolution 1H-13C Solid-State MAS NMR Spectroscopy and GIPAW Chemical-Shift Calculations,
    J. Phys. Chem. A 114 (2010) 10435–10442 ( abstract )
  116. Cory M. Widdifield and David L. Bryce,
    Solid-State 127I NMR and GIPAW DFT Study of Metal Iodides and Their Hydrates: Structure, Symmetry, and Higher-Order Quadrupole-Induced Effects,
    J. Phys. Chem. A 114 (2010) 10810–10823 ( abstract )
  117. Tingting Lin, Xiang-Yang Liu and Chaobin He,
    Ab Initio Elasticity of Poly(lactic acid) Crystals,
    J. Phys. Chem. B 114 (2010) 3133–3139 ( abstract )
  118. Hiyam Hamaed, Eric Ye, Konstantin Udachin and Robert W. Schurko,
    Solid-State 137Ba NMR Spectroscopy: An Experimental and Theoretical Investigation of 137Ba Electric Field Gradient Tensors and Their Relation to Structure and Symmetry,
    J. Phys. Chem. B 114 (2010) 6014–6022 ( abstract )
  119. Jianfeng Zhu, Justin Y. C. Lau and Gang Wu,
    A Solid-State 17O NMR Study of L-Tyrosine in Different Ionization States: Implications for Probing Tyrosine Side Chains in Proteins,
    J. Phys. Chem. B 114 (2010) 11681–11688 ( abstract )
  120. Shigeaki Obata, Satoshi Takeya, Hiroshi Fujihisa, Kazumasa Honda, Yoshito Gotoh,
    Phase Transition Analysis of 5-Aminotetrazole from Room Temperature to the Melting Point,
    J. Phys. Chem. B 114 (2010) 12572–12576 ( abstract )
  121. Gang Bao et al.,
    A New High-Pressure Polar Phase of Crystalline Bromoform: A First-Principles Study,
    J. Phys. Chem. B 114 (2010) 13933–13939 ( abstract )
  122. Joanna S. Stevens, Stephen J. Byard, Christopher A. Muryn, and Sven L. M. Schroeder,
    Identification of Protonation State by XPS, Solid-State NMR, and DFT: Characterization of the Nature of a New Theophylline Complex by Experimental and Computational Methods,
    J. Phys. Chem. B 114 (2010) 13961–13969 ( abstract )
  123. Menghao Wu, Xiaojun Wu, Yi Gao, and Xiao Cheng Zeng,
    Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array,
    J. Phys. Chem. C 114 (2010) 139–142 ( abstract )
  124. Yanlu Li et al.,
    First-Principles Study of the Electronic Structure, Optical Properties, and Lattice Dynamics of BC2N,
    J. Phys. Chem. C 114 (2010) 2783–2791 ( abstract )
  125. Claudio Melis, Alessandro Mattoni and Luciano Colombo,
    Atomistic Investigation of Poly(3-hexylthiophene) Adhesion on Nanostructured Titania,
    J. Phys. Chem. C 114 (2010) 3401–3406 ( abstract )
  126. Eric van Steen and Pieter van Helden,
    A DFT Study of Hydrogen Dissociation on CO- and C-Precovered Fe(100) Surfaces,
    J. Phys. Chem. C 114 (2010) 5932–5940 ( abstract )
  127. Rui Shi, Jie Lin, Yajun Wang, Jing Xu and Yongfa Zhu,
    Visible-Light Photocatalytic Degradation of BiTaO4 Photocatalyst and Mechanism of Photocorrosion Suppression,
    J. Phys. Chem. C 114 (2010) 6472–6477 ( abstract )
  128. Pascal Martelli et al.,
    Stability and Decomposition of NaBH4,
    J. Phys. Chem. C 114 (2010) 7173–7177 ( abstract )
  129. Shaohua Chen et al.,
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    Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride-Electrolyte Interfaces,
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    A Density Functional Theory Study of Adsorption and Decomposition of Nitroamine Molecules on the Al(111) Surface,
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    DFT Calculations of Adsorption and Decomposition of N2O on Rh(100),
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  146. Vladimir K. Michaelis and Scott Kroeker,
    73Ge Solid-State NMR of Germanium Oxide Materials: Experimental and Theoretical Studies,
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  148. Mao Yang, Jun-jie Shi, and Min Zhang,
    Electronic Structures and Optical Properties of Ga-Rich InxGa1-xN Nanotubes,
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  153. Aurelien Trivella, Thomas Gaillard, Roland H. Stote, and Petra Hellwig,
    Far infrared spectra of solid state aliphatic amino acids in different protonation states,
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  155. Pavlin D. Mitev, Kersti Hermansson, and Wim J. Briels,
    Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2 crystal,
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  156. Ning Lu, Ying Huang, Hai-bei Li, Zhenyu Li and Jinlong Yang,
    First principles nuclear magnetic resonance signatures of graphene oxide,
    The Journal of Chemical Physics 133 (2010) 034502 ( abstract )
  157. Tomasz Panczyk, Vittorio Fiorin, and Tomasz P. Warzocha,
    Influence of the rotational degrees of freedom on the initial sticking probability of water on Pt{110}-(1x2): A molecular dynamics study,
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  158. Xiaoli Wang et al.,
    Cubic gauche-CN: A superhard metallic compound predicted via first-principles calculations,
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    Hydrogen bond symmetrization and superconducting phase of HBr and HCl under high pressure: An ab initio study,
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  160. Mark Robinson and Peter D. Haynes,
    Dynamical effects in ab initio NMR calculations: Classical force fields fitted to quantum forces,
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  161. J. R. Kermode, S. Cereda, P. Tangney, and A. De Vita,
    A first principles based polarizable O(N) interatomic force field for bulk silica,
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  162. M. Krzystyniak,
    Nuclear momentum distribution in solid and liquid HF from ab initio calculation,
    The Journal of Chemical Physics 133 (2010) 144505 ( abstract )
  163. N. D. M. Hine, P. D. Haynes, A. A. Mostofi, and M. C. Payne,
    Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra,
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  164. Brent Walker and Angelos Michaelides,
    Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics,
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  165. Osbert Tan, S. J. Clark, M. Szablewski, and G. H. Cross,
    Understanding the optical spectroscopy of amphiphilic molecular rectifiers: A density functional approach,
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    Stability, elastic and electronic properties of palladium nitride,
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  167. Nicholas Zonias, Pavlos Lagoudakis and Chris-Kriton Skylaris,
    Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods,
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    An ab initio study of xenon retention in α-quartz,
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  169. Guodong Liu, Shulin Ji, Liangliang Yin, Guangtao Fei and Changhui Ye,
    An investigation of the electronic properties of MgO doped with group III, IV, and V elements: trends with varying dopant atomic number,
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  170. Jia-Xiang Shang, Kun Guan and Fu-He Wang,
    Atomic structure and adhesion of the Nb(001)/α-Nb5Si3(001) interface: a first-principles study,
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    Surface stress in d-band metal surfaces,
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    Atomistic study of misfit dislocation in metal/SiC(111) interfaces,
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  173. Mikhail Kibalchenko, Jonathan R Yates and Alfredo Pasquarello,
    First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2,
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  174. Chun-Li Hu and Jiang-Gao Mao,
    First-principles study of electronic structures and nonlinear optical properties of AMoO3(IO3) (A = Li, Rb and Cs) crystals,
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  175. M H N Assadi , Y B Zhang and S Li,
    Hydrogen multicenter bond mediated magnetism in Co doped ZnO,
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    Surface properties and electronic structure of low-index stoichiometric anatase TiO2 surfaces,
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    A first principles study of the thermal stability of Am(MH4)n light complex hydrides,
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    Stability and mechanical properties of BCx crystals: the role of B-B bonds and boron concentration,
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    Predominant role of defects in magnetic interactions in codoped ZnO:Co,
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    Hydrogen sorption sites in holmium silicide on silicon(1 1 1),
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    A DFT study on poly(lactic acid) polymorphs,
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    Testing the sensitivity limits of 33S NMR: An ultra-wideline study of elemental sulfur,
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    Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopye,
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    A density functional theory study of CH4 dehydrogenation on Co(111),
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    Dynamic Vapochromic Behaviors of Organic Crystals Based on the Open-Close Motions of S-Shaped Donor-Acceptor Folding Units,
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    Reduction of NO by CO on Unsupported Ir: Bridging the Materials Gap,
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  220. Choongkeun Lee and Karl Sohlberg,
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    Chemical Physics 367 (2010) 7–19 ( abstract )
  221. Yu-Hua Liu, Yu Xie, Zhong-Yuan Lu,
    Electronic and charge-transport properties of 1,1,2,3,4,5-hexaphenysilole (HPS) crystal from theoretical calculations,
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  222. John P. Ryall, Trevor J. Dines, Babur Z. Chowdhry, Stephen A. Leharne, Robert Withnall,
    Vibrational spectra and structures of urazole and 4-methylurazole: DFT calculations of the normal modes in aqueous solution and in the solid state, and the influence of hydrogen bonding,
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  223. Xiaoyu Yang, Richard P. Bruin, Martin T. Dove,
    Developing an End-to-End Scientific Workflow: A Case Study Using a Comprehensive Workflow Platform in e-Science,
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  224. Yuliang Mao, G Malcolm Stocks and Jianxin Zhong,
    First-principles study of the doping effects in bilayer graphene,
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  225. Martin S. Adam et al.,
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    New Journal of Chemistry 34 (2010) 85–91 ( abstract )
  226. Chuan-Fu Sun, Chun-Li Hu, Fang Kong, Bing-Ping Yang and Jiang-Gao Mao,
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  227. Wei-Long Zhang et al.,
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  228. Deena R. Modeshia, Richard I. Walton, Martin R. Mitchell and Sharon E. Ashbrook,
    Disordered lithium niobate rock-salt materials prepared by hydrothermal synthesis,
    Dalton Transactions 39 (2010) 6031–6036 ( abstract )
  229. Chuan-Fu Sun, Ting Hu, Xiang Xu and Jiang-Gao Mao,
    Syntheses, crystal structures, and properties of three new lanthanum(III) vanadium iodates,
    Dalton Transactions 39 (2010) 7960–7967 ( abstract )
  230. Wang Gao, John A. Keith, Josef Anton and Timo Jacob,
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  231. Gao-Juan Cao et al.,
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  233. Sarah E. Lister, Anne Soleilhavoup, Ray L. Withers, Paul Hodgkinson and John S. O. Evans,
    Structures and Phase Transitions in (MoO2)2P2O7,
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  234. Pei-Xin Li et al.,
    Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII -IV-O Systems,
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  235. Pei-Xin Li, Fang Kong, Chun-Li Hu, Na Zhao, and Jiang-Gao Mao,
    A Series of New Phases Containing Three Different Asymmetric Building Units,
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  236. Lei Geng et al.,
    BaM(BS3)S (M = Sb, Bi): Two New Thioborate Compounds with One-Dimensional Polymeric Chain Structure,
    Inorganic Chemistry 49 (2010) 6609–6615 ( abstract )
  237. Pan Li et al.,
    First-Principles Study of the Electronic, Optical Properties and Lattice Dynamics of Tantalum Oxynitride,
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  238. Wu-Zui Zheng, Peng Wang, Li-Ming Wu, Ling Chen,
    Synthesis, Crystal and Electronic Structures, and Physical Properties of Caged Ternary Cu-Rich Antimonide: BaCu7.31(3)Sb5,
    Inorganic Chemistry 49 (2010) 7491–7496 ( abstract )
  239. Riccarda Caputo, Fabrizio Guzzetta, and Alexander Angerhofer,
    Room-Temperature Synthesis of Nickel Borides via Decomposition of NaBH4 Promoted by Nickel Bromide,
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  240. Jiyong Yao et al.,
    BaGa4Se7: A New Congruent-Melting IR Nonlinear Optical Material,
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  241. Chuan-Fu Sun, Chun-Li Hu, Xiang Xu, and Jiang-Gao Mao,
    Polar or Non-Polar? Syntheses, Crystal Structures, and Optical Properties of Three New Palladium(II) Iodates,
    Inorganic Chemistry 49 (2010) 9581–9589 ( abstract )
  242. Li-Ming Yang, Ponniah Vajeeston, Ponniah Ravindran, Helmer Fjellvg, and Mats Tilset,
    Theoretical Investigations on the Chemical Bonding, Electronic Structure, And Optical Properties of the Metal-Organic Framework MOF-5,
    Inorganic Chemistry 49 (2010) 10283–10290 ( abstract )
  243. Su-Yun Zhang, Chun-Li Hu, Chuan-Fu Sun, and Jiang-Gao Mao,
    Syntheses and Crystal Structures of a Series of Alkaline Earth Vanadium Selenites and Tellurites,
    Inorganic Chemistry 49 (2010) 11627–11636 ( abstract )
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    Trigohexagonite,
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  248. Victor Vinograd and Bjorn Winkler,
    An Efficient Cluster Expansion Method for Binary Solid Solutions: Application to the Halite-Silvite, NaCl-KCl, System,
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  251. Devon Renock and Udo Becker,
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    Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles,
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  276. Xingjuan Ying and Zhengji Ni,
    Study on the absorption spectra and electronic structures of the CsI crystal with cesium vacancy,
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    The high-pressure phase transitions and vibrational properties of zinc-blende XTe (X = Zn, Cd, Hg): Performance of local-density-approximation density functional theory,
    Computational Materials Science 48 (2010) 796–801 ( abstract )
  280. R. Thapa, B. Saha and K.K. Chattopadhyay,
    First principles analysis on V3+ doped aluminum nitride,
    Computational Materials Science 49 (2010) 363–367 ( abstract )
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    Computational Materials Science 49 (2010) 430–434 ( abstract )
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    First-principles study of structural stabilities, electronic and elastic properties of BaF2 under high pressure,
    Computational Materials Science 49 (2010) 530–534 ( abstract )
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    Structural identification, electronic and optical properties of ZnSnO3: First principle calculations,
    Computational Materials Science 49 (2010) 552–555 ( abstract )
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    Computational Materials Science 49 (2010) 691–698 ( abstract )
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    Nuclear magnetic resonance in one-dimensional spin chains,
    Computational Materials Science 49 (2010) S341–S347 ( abstract )
  287. Hoang Nam Nhat and Nguyen Thuy Trang,
    Ground state of spin chain system by Density Functional Theory,
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  288. B. Kong, X.-R. Chen, L.-C. Cai, G.-F. Ji,
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    First-principles study of the structural, elastic and electronic properties of HfTaO3N,
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    The effect of B-site cations on the properties of KTaxNb1-xO3 [1 0 0] surface: A study of density functional theory,
    Computational Materials Science 50 (2010) 338–343 ( abstract )
  292. Li-ping Feng, Zheng-tang Liu, Qi-jun Liu, Hao Tian,
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    Computational Materials Science 50 (2010) 454–458 ( abstract )
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    First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure,
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    Zn[Htma][ddm]: An Interesting Three-Dimensional Chiral Nonlinear Optical-Active Zinc-Trimesate Framework,
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    Molecular Physics 108 (2010) 1263–1276 ( abstract )
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    Two Novel Metal-Organic Frameworks (MOFs) with (3,6)-Connected Net Topologies: Syntheses, Crystal Structures, Third-Order Nonlinear Optical and Luminescent Properties,
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  315. Payam Kaghazchi, Donato Fantauzzi, Josef Anton and Timo Jacob,
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    Solid State Sciences 12 (2010) 404-408 ( abstract )
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    Solid State Sciences 12 (2010) 587–596 ( abstract )
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    Solid State Sciences 12 (2010) 630–636 ( abstract )
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    Solid State Sciences 12 (2010) 1220–1225 ( abstract )
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    First-principles study of structural, elastic, electronic and optical properties of rutile GeO2 and α-quartz GeO2,
    Solid State Sciences 12 (2010) 1748–1755 ( abstract )
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    Solid State Sciences 12 (2010) 1803–1808 ( abstract )
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    Journal of Physics and Chemistry of Solids 71 (2010) 735–738 ( abstract )
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    Journal of Physics and Chemistry of Solids 71 (2010) 758–763 ( abstract )
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    Journal of Physics and Chemistry of Solids 71 (2010) 1094–1097 ( abstract )
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    Journal of Physics and Chemistry of Solids 71 (2010) 1357–1361 ( abstract )
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    Journal of Physics and Chemistry of Solids 71 (2010) 1435–1442 ( abstract )
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    physica status solidi - Rapid Research Letters 4 (2010) 200–202 ( abstract )
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    Atomistic simulation of MgS polymorphs,
    physica status solidi (b) 247 (2010) 48–53 ( abstract )
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    physica status solidi (b) 247 (2010) 59–66 ( abstract )
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    physica status solidi (b) 247 (2010) 157–162 ( abstract )
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    physica status solidi (b) 247 (2010) 921–926 ( abstract )
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    Displacive phase transition, structural stability, and mechanical properties of the ultra-incompressible and hard MoN by first principles,
    physica status solidi (b) 247 (2010) 1207–1213 ( abstract )
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    physica status solidi (b) 247 (2010) 1214–1219 ( abstract )
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    Hardness calculations of 5d transition metal monocarbides with tungsten carbide structure,
    physica status solidi (b) 247 (2010) 2161–2167 ( abstract )
  351. Shang-Peng Gao,
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    physica status solidi (b) 247 (2010) 2190–2194 ( abstract )
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    The screened-exchange approximation as alternative method for DFT calculations on graphene structures,
    physica status solidi (b) 247 (2010) 2945–2948 ( abstract )
  353. Hiroshi Yamawaki, Hiroshi Fujihisa, Kazumasa Honda, Yoshito Gotoh,
    Changes in structure and proton conductivity at II-III phase transition of Rb3H(SO4)2,
    Solid State Ionics 181 (2010) 567–571 ( abstract )
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    IEEE Transactions on Systems, Man, and Cybernetics, Part C: Applications and Reviews 40 (2010) 485–490 ( abstract )
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    Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles,
    Solid State Communications 150 (2010) 5–8 ( abstract )
  356. D. Cherrad, D. Maouche, M. Reffas, A. Benamrani,
    Structural, elastic, electronic and optical properties of the cubic perovskites CaXO3 (X = Hf and Sn),
    Solid State Communications 150 (2010) 350–355 ( abstract )
  357. Xian Zhang, Wenchuang Wang, Qingfeng Zeng, Hui Li,
    First-principles study of the dielectric properties and infrared reflectance spectrum of Y2O3,
    Solid State Communications 150 (2010) 360–363 ( abstract )
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    First-principles investigations of the band structure and optical properties of γ-boron,
    Solid State Communications 150 (2010) 605–608 ( abstract )
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    A study of the phase transitions, electronic structures and optical properties of Mg2Si under high pressure,
    Solid State Communications 150 (2010) 620–624 ( abstract )
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    Ab initio comparative study of the structural, elastic and electronic properties of SnAMn3 (A = N, C) antiperovskite cubic compounds,
    Solid State Communications 150 (2010) 782–787 ( abstract )
  361. Jianyu Chen, Guangjun Zhao, Yuanyuan Sun, Tingyu Liu,
    Theoretical study on the electronic structures and optical properties of YAlO3 crystal with interstitial oxygen atom,
    Solid State Communications 150 (2010) 897–900 ( abstract )
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    Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3,
    Solid State Communications 150 (2010) 932–937 ( abstract )
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    Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite,
    Solid State Communications 150 (2010) 943–948 ( abstract )
  364. Lang Sun, Guangshe Li, Wendan Cheng, Liping Li,
    First-principles study of electronic structure and magnetic properties of Mg1-xCrxO,
    Solid State Communications 150 (2010) 1287–1290 ( abstract )
  365. G. Surucu, K. Colakoglu, E. Deligoz, N. Korozlu, Y. O. Ciftci,
    The electronic and optical properties of Zn1-xCaxSe mixed alloys,
    Solid State Communications 150 (2010) 1413–1418 ( abstract )
  366. Z. B. Li, X. Wang, K. L. Yao,
    Electronic structures and optical properties of Cu1-xNaxInSe2 by first-principle calculations,
    Solid State Communications 150 (2010) 1514–1517 ( abstract )
  367. M. G. Brik,
    Cs2XF6 (X = Si, Ge) compounds: Common and different features as uncovered by the first-principles calculations,
    Solid State Communications 150 (2010) 1529–1533 ( abstract )
  368. B. Zhong et al.,
    Electronic structure and decomposition pathways of monoammoniate of lithium borohydride Li(NH3)BH4: A first-principles investigation,
    Solid State Communications 150 (2010) 1552–1555 ( abstract )
  369. B. Ghebouli, M. A. Ghebouli, M. Fatmi, A. Bouhemadou,
    First-principles study of the structural, elastic, electronic, optical and thermodynamic properties of the cubic perovskite CsCdCl3 under high pressure,
    Solid State Communications 150 (2010) 1896–1901 ( abstract )
  370. K. Haddadi, A. Bouhemadou, L. Louail, S. Bin-Omran,
    Inverse-perovskite oxides Ca3EO with E = Si, Ge, Sn, Pb: Structural, elastic and thermal properties,
    Solid State Communications 150 (2010) 1995–2000 ( abstract )
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    Electronic structure and optical properties of LaNiO3: First-principles calculations,
    Solid State Communications 150 (2010) 2011–2014 ( abstract )
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    First-principles study of structural, electronic and optical properties of orthorhombic SrZrO3,
    Solid State Communications 150 (2010) 2032–2035 ( abstract )
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    Mechanism of the linear and nonlinear optical effects of SrAlF5 and BaMgF4 crystals,
    Solid State Communications 150 (2010) 2318–2321 ( abstract )
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    First-principles investigation of the concentration-dependent phase transition of CexTh1-x alloys,
    Solid State Communications 150 (2010) 2362–2365 ( abstract )
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    Sensing characterization to NH3 of nanocrystalline Sb-doped SnO2 synthesized by a nonaqueous sol-gel route,
    Sensors and Actuators B: Chemical 145 (2010) 847–853 ( abstract )
  376. Yudong Wang and Nanxian Chen,
    Atomistic investigations of misfit dislocation for Pt/SiC(111) interface fracture,
    Modelling and Simulation in Materials Science and Engineering 18 (2010) 065012 ( abstract )
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    Electronic and optical properties of monoclinic and rutile vanadium dioxide,
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    Journal of Materials Science: Materials in Medicine 21 (2010) 1–10 ( abstract )
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    CALPHAD 34 (2010) 200–205 ( abstract )
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    Elasticity and thermodynamic properties of α-Ta4AlC3 under pressure,
    Journal of Alloys and Compounds 489 (2010) 140–145 ( abstract )
  382. M. Othman, E. Kasap, N. Korozlu,
    Ab-initio investigation of structural, electronic and optical properties of InxGa1-xAs, GaAs1-yPy ternary and InxGa1-xAs1-yPy quaternary semiconductor alloys,
    Journal of Alloys and Compounds 496 (2010) 226–233 ( abstract )
  383. Alexandra Friedrich et al.,
    In situ observation of the reaction of tantalum with nitrogen in a laser heated diamond anvil cell,
    Journal of Alloys and Compounds 502 (2010) 5–12 ( abstract )
  384. Yefei Li et al.,
    Theoretical study on the stability, elasticity, hardness and electronic structures of WC binary compounds,
    Journal of Alloys and Compounds 502 (2010) 28–37 ( abstract )
  385. K. Haddadi, A. Bouhemadou, L. Louail,
    First-principles study of the structural, elastic and electronic properties of the anti-perovskites SnBSc3 and PbBSc3,
    Journal of Alloys and Compounds 504 (2010) 296–302 ( abstract )
  386. Yongmao Cai, Zu-Fei Huang, Xing Ming, Chunzhong Wang and Gang Chen,
    Charge disproportionation in AlV2O4: A first-principles study,
    Journal of Alloys and Compounds 505 (2010) L23–L26 ( abstract )
  387. Xiaohui Yu et al.,
    First principles calculations of electronic and optical properties of Mo-doped rutile TiO2,
    Journal of Alloys and Compounds 507 (2010) 33–37 ( abstract )
  388. Xianli Huang, Jun Lv, Zhaosheng Li and Zhigang Zou,
    Electronic structure and visible-light-driven photocatalytic performance of Cd2SnO4,
    Journal of Alloys and Compounds 507 (2010) 341–344 ( abstract )
  389. R. Minch et al.,
    High-pressure behavior of otavite (CdCO3),
    Journal of Alloys and Compounds 508 (2010) 251–257 ( abstract )
  390. Jijun Zhao, Chunqiang Zhuang, Xin Jiang,
    Structure and mechanical properties of cubic BC2N crystals within a random solid solution model,
    Diamond and Related Materials 19 (2010) 1419–1422 ( abstract )
  391. A. M. Hao et al.,
    First-principles investigations on structural and elastic properties of CaX (X=S, Se and Te) under high pressure,
    High Pressure Research 30 (2010) 310–317 ( abstract )
  392. Tian-hui Ma et al.,
    First-principles calculations of the structural, elastic, electronic and optical properties of orthorhombic LiGaS2 and LiGaSe2,
    Physica B: Condensed Matter 405 (2010) 363–368 ( abstract )
  393. Li Wei, Chen Jun-fang, Wang Teng,
    Electronic and elastic properties of Li3N under different pressure,
    Physica B: Condensed Matter 405 (2010) 400–403 ( abstract )
  394. Hongshang Dai, Jing Du, Li Wang, Chuanxiao Peng, Xiangfa Liu,
    First-principle study of the AlP/Si interfacial adhesion,
    Physica B: Condensed Matter 405 (2010) 573–578 ( abstract )
  395. Y. H. Duan, Y. Sun, J. Feng, M. J. Peng,
    Thermal stability and elastic properties of intermetallics Mg2Pb,
    Physica B: Condensed Matter 405 (2010) 701–704 ( abstract )
  396. Y. C. Ding et al.,
    First-principles study electronic and optical properties of p-type Al-doped γ-Si3N4,
    Physica B: Condensed Matter 405 (2010) 828–833 ( abstract )
  397. Hongzhi Fu, Min Teng, Xinhua Hong, Ying Lu, Tao Gao,
    Elastic and thermodynamic properties of ZrB2: First principle study,
    Physica B: Condensed Matter 405 (2010) 846–851 ( abstract )
  398. Yefei Li et al.,
    First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds,
    Physica B: Condensed Matter 405 (2010) 1011–1017 ( abstract )
  399. B. Xiao et al.,
    The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory ,
    Physica B: Condensed Matter 405 (2010) 1274–1278 ( abstract )
  400. Bo Kong, Xiang-Rong Chen, Ling-Cang Cai, Jun Zhu,
    Structural and elastic properties of typical equiatomic ternary intermetallic compound TiNiSi under pressure,
    Physica B: Condensed Matter 405 (2010) 1591–1595 ( abstract )
  401. Peng-Xian Lu, Zi-Gang Shen, Xing Hu,
    A comparison study on the electronic structure of the thermoelectric materials CoSb3 and LaFe3CoSb12,
    Physica B: Condensed Matter 405 (2010) 1740–1744 ( abstract )
  402. R. Chowdhury, P. Rees, S. Adhikari, F. Scarpa, S. P. Wilks,
    Electronic structures of silicon doped ZnO,
    Physica B: Condensed Matter 405 (2010) 1980–1985 ( abstract )
  403. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng,
    Theoretical calculations of mechanical, electronic, chemical bonding and optical properties of delafossite CuAlO2,
    Physica B: Condensed Matter 405 (2010) 2028–2033 ( abstract )
  404. Lei Liu, Yan Bi, Jian Xu, Xiangrong Chen,
    Ab initio study of the elastic properties of sodium chloride at high pressure,
    Physica B: Condensed Matter 405 (2010) 2175–2180 ( abstract )
  405. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
    Lattice dynamics of β-FeSi2 from first-principles calculations,
    Physica B: Condensed Matter 405 (2010) 2200–2204 ( abstract )
  406. M. G. Brik, I. Sildos, V. Kiisk,
    First-principles calculations of optical and electronic properties of pure and Sm3+-doped TiO2,
    Physica B: Condensed Matter 405 (2010) 2450–2456 ( abstract )
  407. Y. Q. Wu and M. F. Yan,
    Electronic structure and properties of (Fe1-xNix)4N (0≤x≤1.0),
    Physica B: Condensed Matter 405 (2010) 2700–2705 ( abstract )
  408. Jiaqing Li, Hong Zhang, Xinlu Cheng, Dehua Li,
    First-principles study of the structural and electronic properties of VB2 under high pressure,
    Physica B: Condensed Matter 405 (2010) 2768–2771 ( abstract )
  409. Y. L. Liu, Y. W. Hua, J. Chen and G. Jiang,
    First-principles study of dissociation barriers and electronic structures of monolayer graphite on Ni(1 1 1) surface,
    Physica B: Condensed Matter 405 (2010) 2852–2856 ( abstract )
  410. D. W. Zhou, J. S. Liu, S. H. Xu, P. Peng,
    Thermal stability and elastic properties of Mg3Sb2 and Mg3Bi2 phases from first-principles calculations,
    Physica B: Condensed Matter 405 (2010) 2863–2868 ( abstract )
  411. Hongzhi Luo et al.,
    Electronic structure and magnetism of the Heusler alloy Mn2NiAl: A theoretical study of the shape-memory behavior,
    Physica B: Condensed Matter 405 (2010) 3092–3095 ( abstract )
  412. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
    First-principles study of structural, elastic, electronic, and optical properties of γ-TeO2,
    Physica B: Condensed Matter 405 (2010) 3159–3163 ( abstract )
  413. Jing Chang, Xiang-Rong Chen, Dong-Qing Wei, Xiao-Li Yuan,
    Elastic constants and anisotropy of β-BC2N under pressure,
    Physica B: Condensed Matter 405 (2010) 3751–3755 ( abstract )
  414. D. Cherrad and D. Maouche,
    Structural, electronic and optical properties of SrHfO3 (I4/mcm, Imma, Cmcm, P4/mbm and P4mm) phases,
    Physica B: Condensed Matter 405 (2010) 3862–3868 ( abstract )
  415. A. Boudali et al.,
    Calculation of structural, elastic, electronic, and thermal properties of orthorhombic CaTiO3,
    Physica B: Condensed Matter 405 (2010) 3879–3884 ( abstract )
  416. Yijun Zhang, Jinliang Yan, Gang Zhao, Wanfeng Xie,
    First-principles study on electronic structure and optical properties of Sn-doped β-Ga2O3,
    Physica B: Condensed Matter 405 (2010) 3899–3903 ( abstract )
  417. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian,
    Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations,
    Physica B: Condensed Matter 405 (2010) 4032–4039 ( abstract )
  418. M. Reffas, A. Bouhemadou, R. Khenata, T. Ouahrani, S. Bin-Omran,
    Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4,
    Physica B: Condensed Matter 405 (2010) 4079–4085 ( abstract )
  419. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
    Lattice dynamics and elastic properties of Mg3As2 and Mg3Sb2 compounds from first-principles calculations,
    Physica B: Condensed Matter 405 (2010) 4219–4225 ( abstract )
  420. Xiao-wu Nie, Yong Du, Hong-hui Xu,
    First-principles studies on structural and electronic properties of TaCr2 Laves phase,
    Physica B: Condensed Matter 405 (2010) 4275–4282 ( abstract )
  421. Wenju Zhang, Weidong Wu and Xinlu Cheng,
    First-principles study of phase transition and thermodynamic properties of InP,
    Physica B: Condensed Matter 405 (2010) 4536–4540 ( abstract )
  422. Y. Zhu et al.,
    The study of Ag adsorbed on Ge(1 1 1) 2x1 surfaces using first-principles calculations,
    Physica B: Condensed Matter 405 (2010) 4541–4546 ( abstract )
  423. Zhai Zhang-Yin et al.,
    Pressure and temperature effects on NaCl-type transition metal carbide from first-principles calculations,
    Physica B: Condensed Matter 405 (2010) 4620–4626 ( abstract )
  424. Jianfu Li et al.,
    Electronic structures, phase stability and hardness of technetium boride: First-principles calculation,
    Physica B: Condensed Matter 405 (2010) 4659–4663 ( abstract )
  425. Jie Cui, Wei Liu,
    First-principles study of the (0 0 1) surface of cubic BiAlO3,
    Physica B: Condensed Matter 405 (2010) 4687–4690 ( abstract )
  426. R. Chowdhury, S.Adhikari, P.Rees,
    Optical properties of silicon doped ZnO,
    Physica B: Condensed Matter 405 (2010) 4763–4767 ( abstract )
  427. Genhua Ji et al.,
    First principles calculations of N:H co-doping effect on energy gap narrowing of ZnO,
    Physica B: Condensed Matter 405 (2010) 4948–4950 ( abstract )
  428. M. Aftabuzzaman and A. K. M. A. Islam,
    New superconducting RbFe2As2: A first-principles investigation,
    Physica C: Superconductivity 470 (2010) 202–205 ( abstract )
  429. A. K. M. A. Islam, M. M. Ali, M. L. Ali,
    AlH3 between 65 and 110 GPa: Implications of electronic band and phonon structures,
    Physica C: Superconductivity 470 (2010) 403–406 ( abstract )
  430. S. Chandra and A.K.M.A. Islam,
    Elastic properties of mono- and poly-crystalline PbO-type FeSe1-xTex (x = 0-1.0): A first-principles study,
    Physica C: Superconductivity 470 (2010) 2072–2075 ( abstract )
  431. DeXing Li, Linhan Lin and Jiayou Feng,
    Electronic state and momentum matrix of H-passivated silicon nanonets: A first-principles calculation,
    Physica E: Low-dimensional Systems and Nanostructures 42 (2010) 1583–1589 ( abstract )
  432. X. Y. Zhang, X. H. Yan, Y. R. Yang,
    Electronic structure and optical properties of single walled ZnSe nanotubes,
    Physica E: Low-dimensional Systems and Nanostructures 42 (2010) 1896–1900 ( abstract )
  433. Jian-Ping Zou et al.,
    Syntheses, crystal structures, and magnetic and luminescent properties of a series of lanthanide coordination polymers with chelidamic acid ligand,
    Polyhedron 29 (2010) 2674–2679 ( abstract )
  434. Chunying Zuo, Jing Wen, Shenglong Zhu, Cheng Zhong,
    The effect of CAl (Ga) codoping on p-type tendency in zinc oxide by first-principles,
    Optical Materials 32 (2010) 595–598 ( abstract )
  435. Michael Pravica, Eunja Kim, Sergey Tkachev, Paul Chow, Yuming Xiao,
    High-pressure studies of melamine,
    High Pressure Research 30 (2010) 65–71 ( abstract )
  436. Z. Li, J. Huang, A. Meng, and B. Zheng,
    Crystal structure, energy band and optical properties of benzoic acid 2-amino-4,6-dimethylpyrimidine (1:1) co-crystals,
    Journal of Structural Chemistry 51 (2010) 53–59 ( abstract )
  437. Zhi-Wei He, Su-Qin Zhou, Xue-Hai Ju and Zu-Liang Liu,
    Computational investigation on 2,6-diamino-3,5-dinitropyridine-1-oxide crystal,
    Structural Chemistry 21 (2010) 651–656 ( abstract )
  438. Weihua Zhu and Heming Xiao,
    First-principles study of electronic structure, absorption spectra, and thermodynamic properties of crystalline 1H-tetrazole and its substituted derivatives,
    Structural Chemistry 21 (2010) 847–854 ( abstract )
  439. Alexander Chroneos and Hartmut Bracht,
    Impact of oxygen on the diffusion of silicon in germanium: density functional theory calculations,
    Semiconductor Science and Technology 25 (2010) 045002 ( abstract )
  440. James A. Kaduk, Mark A. Toft, and Joseph T. Golab,
    Crystal structure of antimony oxalate hydroxide, Sb(C2O4)OH,
    Powder Diffraction 25 (2010) 19–24 ( abstract )
  441. Zhiwen Yang et al.,
    First-principle studies of Ca-X (X=Si,Ge,Sn,Pb) intermetallic compounds,
    Journal of Solid State Chemistry 183 (2010) 136–143 ( abstract )
  442. Xinde Tang, Hongqi Ye, Hui Liu, Chenxia Ma, Zhi Zhao,
    Photocatalytic splitting of water under visible-light irradiation over the NiOx-loaded Sm2InTaO7 with 4f-d10-d0 configuration,
    Journal of Solid State Chemistry 183 (2010) 192–197 ( abstract )
  443. Shoji Yamanaka, Akira Yasuda, Hajime Miyata,
    High pressure synthesis and properties of ternary titanium (III) fluorides in the system KFTiF3 containing regular pentagonal bipyramids [TiF7] ,
    Journal of Solid State Chemistry 183 (2010) 256–261 ( abstract )
  444. C. A. Barboza et al.,
    Structural, electronic and optical properties of orthorhombic CdGeO3 from first principles calculations,
    Journal of Solid State Chemistry 183 (2010) 437–443 ( abstract )
  445. Erick A. Juarez-Arellano et al.,
    Formation of scandium carbides and scandium oxycarbide from the elements at high-(P, T) conditions,
    Journal of Solid State Chemistry 183 (2010) 975–983 ( abstract )
  446. Wei-Long Zhang et al.,
    Synthesis and characterizations of two anhydrous metal borophosphates: MIII2BP3O12 (M=Fe, In),
    Journal of Solid State Chemistry 183 (2010) 1108–1113 ( abstract )
  447. Zhen-Lan Fang, Jian-Gang He, Qiang Ju, Xiao-Yuan Wu and Can-Zhong Lu,
    Coordination polymer based on cyano: Synthesis, crystal structure, and fluorescence,
    Journal of Solid State Chemistry 183 (2010) 1615–1619 ( abstract )
  448. Dajiang Mei et al.,
    KBiMS4 (M=Si, Ge): Synthesis, structure, and electronic structure,
    Journal of Solid State Chemistry 183 (2010) 1640–1644 ( abstract )
  449. Yanlu Li et al.,
    Nitrogen vacancy and ferromagnetism in Cr-doped GaN: First-principles calculations,
    Journal of Solid State Chemistry 183 (2010) 2662–2668 ( abstract )
  450. Honggang Sun et al.,
    Origin of the improved photo-catalytic activity of F-doped ZnWO4: A quantum mechanical study,
    Journal of Solid State Chemistry 183 (2010) 3052–3057 ( abstract )
  451. Z. H. Guo, X. H. Yan, Y. Xiao,
    Dissociation of methane on the surface of charged defective carbon nanotubes,
    Physics Letters A 374 (2010) 1534–1538 ( abstract )
  452. Mao Yang and Jun-jie Shi,
    Glassy ferromagnetism in Al-doped 4H-SiC: AlSi-VC complexes,
    Physics Letters A 374 (2010) 3230–3233 ( abstract )
  453. Wu Taiquan, Zhu Ping, Luo Honglei, Wang Xinyan,
    The characteristics of self-assemble N2O monolayer,
    Physics Letters A 374 (2010) 3460–3463 ( abstract )
  454. H. Peng et al.,
    Lattice dynamic properties of BaSi2 and BaGe2 from first principle calculations,
    Physics Letters A 374 (2010) 3797–3800 ( abstract )
  455. Souraya Goumri-Said and Mohammed Benali Kanoun,
    Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms,
    Physics Letters A 374 (2010) 3977–3981 ( abstract )
  456. Zongyan Zhao, Wenjun Luo, Zhaosheng Li, Zhigang Zou,
    Density functional theory study of doping effects in monoclinic clinobisvanite BiVO4,
    Physics Letters A 374 (2010) 4919–4927 ( abstract )
  457. Feng Gao, Jianmin Qu and Tadashi Takemoto,
    Additive Occupancy in the Cu6Sn5-Based Intermetallic Compound Between Sn-3.5Ag Solder and Cu Studied Using a First-Principles Approach,
    Journal of Electronic Materials 39 (2010) 426–432 ( abstract )
  458. Hui Zhang et al.,
    Thermoelectric Properties of Polycrystalline SrZn2Sb2 Prepared by Spark Plasma Sintering,
    Journal of Electronic Materials 39 (2010) 1772–1776 ( abstract )
  459. Feng Gao and Jianmin Qu,
    Elastic Moduli of (Ni,Cu)3Sn4 Ternary Alloys from First-Principles Calculations,
    Journal of Electronic Materials 39 (2010) 2429–2434 ( abstract )
  460. Jose A. Rodriguez et al.,
    Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and DensityFunctional Studies,
    Topics in Catalysis 53 (2010) 393–402 ( abstract )
  461. Chao Hao Hu et al.,
    Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/γ-Al2O3,
    Journal of Catalysis 274 (2010) 99–110 ( abstract )
  462. Tetsuya Kako and Jinhua Ye,
    Synergistic effect of different phase on the photocatalytic activity of visible light sensitive silver antimonates,
    Journal of Molecular Catalysis A: Chemical 320 (2010) 79–84 ( abstract )
  463. Seon-Hong Lee, Eiji Yamasue, Keiichi N. Ishihara, Hideyuki Okumura,
    Photocatalysis and surface doping states of N-doped TiOx films prepared by reactive sputtering with dry air,
    Applied Catalysis B 93 (2010) 217–226 ( abstract )
  464. Katsuyuki Matsunaga, Hidenobu Murata, Teruyasu Mizoguchi, Atsushi Nakahira,
    Mechanism of incorporation of zinc into hydroxyapatite,
    Acta Biomaterialia 6 (2010) 2289–2293 ( abstract )
  465. F. Ren, Y. Leng, R. Xin, X. Ge,
    Synthesis, characterization and ab initio simulation of magnesium-substituted hydroxyapatite,
    Acta Biomaterialia 6 (2010) 2787–2796 ( abstract )
  466. A Hachemi, H Hachemi, A Ferhat-Hamida and L Louail,
    Elasticity of SrTiO3 perovskite under high pressure in cubic, tetragonal and orthorhombic phases,
    Physica Scripta 82 (2010) 025602 ( abstract )
  467. Hou Hai-Jun, Zhu Shi-Fu, Zhao Bei-Jun, Yu You and Xie Lin-Hua,
    First-principles calculations of the elastic, electronic and optical properties of AgGaS2,
    Physica Scripta 82 (2010) 055601 ( abstract )
  468. Jun Lv, Tetsuya Kako, Zhigang Zou, Jinhua Ye,
    Enhanced N-doping efficiency and photocatalytic H2 evolution rate of InNbO4 by mechanochemical activation,
    Journal of Materials Research 25 (2010) 159–166 ( abstract )
  469. Naoki Kikugawa, Liqun Yang, Takehiko Matsumoto, Jinhua Ye,
    Photoinduced degradation of organic dye over LiBiO3 under illumination of white fluorescent light,
    Journal of Materials Research 25 (2010) 177–181 ( abstract )
  470. Pengxian Lu, Zigang Shen, Xing Hu,
    Electronic structure of the thermoelectric materials PbTe and AgPb18SbTe20 from first-principles calculations,
    Journal of Materials Research 25 (2010) 1030–1036 ( abstract )
  471. S. Z. Zhao, J. H. Li, B. X. Liu,
    Local structure of the Zr-Al metallic glasses studied by proposed n-body potential through molecular dynamics simulation,
    Journal of Materials Research 25 (2010) 1679–1688 ( abstract )
  472. Hui-Yuan Wang, Wen-Ping Si, Shi-Long Li, Nan Zhang, and Qi-Chuan Jiang,
    First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr,
    Journal of Materials Research 25 (2010) 2317–2324 ( abstract )
  473. Juri Barthel, Thomas E. Weirich, Gerhard Cox, Hartmut Hibst, Andreas Thust,
    Structure of Cs0.5[Nb2.5W2.5O14] analysed by focal-series reconstruction and crystallographic image processing,
    Acta Materialia 58 (2010) 3764–3772 ( abstract )
  474. B. Liu, J.Y. Wang, F.Z. Li, Y.C. Zhou,
    Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore,
    Acta Materialia 58 (2010) 4369–4377 ( abstract )
  475. Xinghong Zhang, Xiaoguang Luo, Jinping Li, Ping Hu and Jiecai Han,
    The ideal strength of transition metal diborides TMB2 (TM = Ti, Zr, Hf): Plastic anisotropy and the role of prismatic slip,
    Scripta Materialia 62 (2010) 625–628 ( abstract )
  476. Junjie Wang et al.,
    The rate-limiting step in the thermal oxidation of silicon carbide,
    Scripta Materialia 62 (2010) 654–657 ( abstract )
  477. Wei Zhou, Pengfei Xing, Lijuan Liu and Ping Wu,
    Ferromagnetism in nitrogen-doped cubic ZrO2: Density-functional investigations,
    Scripta Materialia 63 (2010) 776–779 ( abstract )
  478. Z.J. Lin et al.,
    Nanoscale twinning-induced elastic strengthening in silicon carbide nanowires,
    Scripta Materialia 63 (2010) 981–984 ( abstract )
  479. Hiroyuki Nakamura et al.,
    First-principles energy band calculation for CaBi2O4 with monoclinic structure,
    Materials Chemistry and Physics 121 (2010) 385–389 ( abstract )
  480. Jingbao Lian, Xudong Sun, Ji-Guang Li, Bing Xiao, Kai Duan,
    Characterization and optical properties of (Gd1-x, Prx)2O2S nano-phosphors synthesized using a novel co-precipitation method,
    Materials Chemistry and Physics 122 (2010) 354–361 ( abstract )
  481. Gang Wang et al.,
    First-principles study on the electronic and optical properties of SnxGe1-x ,
    Optics Communications 283 (2010) 4307–4309 ( abstract )
  482. Keith Battle, E. Alan Salter, R. Wesley Edmunds and Andrzej Wierzbicki,
    Potential of mean force calculation of the free energy of adsorption of Type I winter flounder antifreeze protein on ice,
    Journal of Crystal Growth 312 (2010) 1257–1261 ( abstract )
  483. Peng-Xian Lu, Qiu-Hua Ma, Yuan Li, Xing Hu,
    A study of electronic structure and lattice dynamics of CoSb3 skutterudite,
    Journal of Magnetism and Magnetic Materials 322 (2010) 3080–3083 ( abstract )
  484. Luis Leon L., Maren Pink, James A. Kaduk, Jose Miguel Delgado and Graciela Diaz de Delgado,
    Thermal Analysis, Quantum Chemical Calculations, and Structural Characterization by Single Crystal Synchrotron Radiation of a Monoclinic Polymorph of Citraconic acid,
    Journal of Chemical Crystallography 40 (2010) 104–109 ( abstract )
  485. Shizhen Zhao, Jiahao Li, and Baixin Liu,
    Formation of the NiZrAl Ternary Metallic Glasses Investigated by Interatomic Potential through Molecular Dynamic Simulation,
    Journal of the Physical Socety of Japan 79 (2010) 064607 ( abstract )
  486. Hiromichi Godo et al.,
    Temperature Dependence of Transistor Characteristics and Electronic Structure for Amorphous InGaZn-Oxide Thin Film Transistor,
    Japanese Journal of Applied Physics 49 (2010) 03CB04 ( abstract )
  487. Yusuke Tsuru, Megumi Shimazu, Mitsunobu Shiono, and Masahiko Morinaga,
    Evaluation of Linear Thermal Expansion Coefficients of Perovskite Oxides Using Ab-initio Molecular Dynamics with Small Cell Sizes for Materials Design,
    Japanese Journal of Applied Physics 49 (2010) 045701 ( abstract )
  488. Tomaru Ogawa et al.,
    A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach,
    Japanese Journal of Applied Physics 49 (2010) 04DP11 ( abstract )
  489. Bao-Wen Li et al.,
    A-Site-Modified Perovskite Nanosheets and Their Integration into High-k Dielectric Thin Films with a Clean Interface,
    Japanese Journal of Applied Physics 49 (2010) 09MA01 ( abstract )
  490. Satoshi Nakamura, Tsuyoshi Maeda, and Takahiro Wada,
    Phase Stability and Electronic Structure of In-Free Photovoltaic Materials: Cu2ZnSiSe4, Cu2ZnGeSe4, and Cu2ZnSnSe4,
    Japanese Journal of Applied Physics 49 (2010) 121203 ( abstract )
  491. Liya Zheng et al.,
    (Ti0.5Nb0.5)5AlC4: A New-Layered Compound Belonging to MAX Phases,
    Journal of the American Ceramic Society 93 (2010) 3068–3071 ( abstract )
  492. Chun-Hai Wang et al.,
    First-Principle Calculation and Far Infrared Measurement for Infrared-Active Modes of Ba(Mg1/3Ta2/3)O3,
    Journal of the American Ceramic Society 93 (2010) 3782–3787 ( abstract )
  493. Yusuke Tsuru et al.,
    Estimation of linear thermal expansion coefficient from cohesive energy obtained by ab-initio calculation of metals and ceramics,
    Journal of the Ceramic Society of Japan 118 (2010) 241–245 ( abstract )
  494. H. R. Chauke et al.,
    Theoretical investigation of the Pt3Al ground state,
    Intermetallics 18 (2010) 417–421 ( abstract )
  495. Richard Andrew Davies et al.,
    Geometric, electronic and elastic properties of dental silver amalgam γ-(Ag3Sn), γ1-(Ag2Hg3), γ2-(Sn8Hg) phases, comparison of experiment and theory,
    Intermetallics 18 (2010) 756–760 ( abstract )
  496. Hongzhi Fu et al.,
    Ab initio calculations of elastic constants and thermodynamic properties of γTiAl under high pressures,
    Intermetallics 18 (2010) 761–766 ( abstract )
  497. Wei Zhou, Lijuan Liu and Ping Wu,
    Structural, electronic and thermo-elastic properties of Cu6Sn5 and Cu5Zn8 intermetallic compounds: First-principles investigation,
    Intermetallics 18 (2010) 922–928 ( abstract )
  498. Nianduan Lu, Xiaoyan Song, Xuemei Liu, Jiuxing Zhang,
    Preparation and magnetic properties of amorphous and nanocrystalline Sm2Co17 alloys,
    Intermetallics 18 (2010) 1180–1184 ( abstract )
  499. Jun-ichi Tani, Masanari Takahashi, Hiroyasu Kido,
    First-principles calculations of the structural and elastic properties of β-FeSi2 at high-pressure,
    Intermetallics 18 (2010) 1222–1227 ( abstract )
  500. K. Santhy and K. C. Hari Kumar,
    Thermodynamic assessment of Mo-Ni-Ti ternary system by coupling first-principle calculations with CALPHAD approach,
    Intermetallics 18 (2010) 1713–1721 ( abstract )
  501. M. J. Phasha, P. E. Ngoepe, H. R. Chauke, D. G. Pettifor, D. Nguyen-Mann,
    Link between structural and mechanical stability of fcc- and bcc-based ordered Mg-Li alloys,
    Intermetallics 18 (2010) 2083–2089 ( abstract )
  502. X. G. Ma et al.,
    Electronic structure and magnetism of Fe3Al1-xSix alloys,
    Intermetallics 18 (2010) 2399–2403 ( abstract )
  503. Qiang Wang, Zhiqian Chen, Wenbin Yu, Yungui Chen and Yuan Li,
    Catalytic Effect of Transition Metal Doped in the Li-N-H System for Hydrogen Storage: A First Principle Investigation,
    Industrial and Engineering Chemistry Research 49 (2010) 5993–5996 ( abstract )
  504. Kaihua He, Guang Zheng, Hanlie Hong, Miao Wan, Guangfu Ji,
    First-principles study of the effects of the oxygen vacancy on electronic structure and ferromagnetism of Sn2Co2O8-δ,
    International Journal of Modern Physics B 24 (2010) 2229–2235 ( abstract )
  505. Zhiyong Gao, Changlong Tan, Guifu Dong, Jiehe Sui, Wei Cai,
    First principle study on the effect of Fe content on the phase stability of the Ni-Mn-Ga alloy,
    International Journal of Modern Physics B 24 (2010) 2369–2373 ( abstract )
  506. Jia-Xiang Shang, Tan-Bo Yu and Xian-Xiang Yu,
    Effects of 4d transition metals on NiAl bonds characters from first principles,
    International Journal of Modern Physics B 24 (2010) 2743–2748 ( abstract )
  507. Kaihua Heet al.,
    Comparative study of the structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure,
    International Journal of Modern Physics B 24 (2010) 4851–4859 ( abstract )
  508. Gobinda Gopal Khan, S. J. Clark, N. R. Bandyopadhyay,
    Electronic, mechanical and optical properties of Si3P4 and Ge3P4: An ab initio study,
    International Journal of Modern Physics B 24 (2010) 5487–5494 ( abstract )
  509. Zi-Jiang Liu et al.,
    Thermodynamic properties of MgSiO3 post-perovskite,
    Modern Physics Letters B 24 (2010) 315–324 ( abstract )
  510. Jianyu Chen, Guangjun Zhao, Tingyu Liu,
    Optical polarized properties of the F2 center in YAlO3 crystal,
    Journal of Electron Spectroscopy and Related Phenomena 182 (2010) 47–50 ( abstract )
  511. Chubin Wan et al.,
    Valence band of catalyst doped sodium alanate by X-ray photoelectron spectroscopy using synchrotron radiation,
    International Journal of Hydrogen Energy 35 (2010) 1213–1218 ( abstract )
  512. Xianghui Zhang, Yuanchang Du, Zhaohui Zhou, Liejin Guo,
    A simplified method for synthesis of band-structure-controlled (CuIn)xZn2(1-x)S2 solid solution photocatalysts with high activity of photocatalytic H2 evolution under visible-light irradiation,
    International Journal of Hydrogen Energy 35 (2010) 3313–3321 ( abstract )
  513. A. M. Srivastava and M. G. Brik,
    Comparative ab initio study of electronic, optical and chemical bonding properties of pyrochlores, Y2B2O7 (B=Ti4+, Sn4+),
    Journal of Luminescence 130 (2010) 2368–2376 ( abstract )
  514. Xiaochuan Chai et al.,
    Synthesis, crystal, luminescent properties and electronic structures of two copper(I) halide polymers based on Cu4I4 cubane tetramers,
    Inorganic Chemistry Communications 13 (2010) 240–243 ( abstract )
  515. Yi-Ping Tong, Guo-Tian Luo, Wen Zhou, Seik Weng Ng,
    Synthesis, X-ray structure, density functional theory (DFT) study on electronic and optical properties of a novel 2D-polyoxovanadate anionic compound,
    Inorganic Chemistry Communications 13 (2010) 1281–1284 ( abstract )
  516. Elizabeth D. Stalder, Michael Worle and Reinhard Nesper,
    Counterintuitive charge distribution in Ba8Si6Sn - A new tetralide Zintl phase containing Si36--units,
    Inorganica Chimica Acta 363 (2010) 4355–4360 ( abstract )
  517. Feng Chen et al.,
    Zinc(II) and Cadmium(II) Coordination Polymers Based on 3-(5H-Tetrazolyl)benzoate Ligand with Different Coordination Modes: Hydrothermal Syntheses, Crystal Structures and Ligand-Centered Luminescence,
    European Journal of Inorganic Chemistry (2010) 4982–4991 ( abstract )
  518. Marina V. Koudriachova,
    Mechanism of lithium intercalation in titanates,
    Journal of Solid State Electrochemistry 14 (2010) 549–553 ( abstract )
  519. Marina V. Koudriachova,
    Role of the surface in Li insertion into nanowires of TiO2-B,
    Surface and Interface Analysis (2010) 1330–1332 ( abstract )
  520. Hong-Ling Cui et al.,
    Ab initio and molecular dynamics studies of solid β-HMX: effects of hydrostatic pressure and high temperature,
    Molecular Simulation 36 (2010) 670–681 ( abstract )
  521. Wenjing Tang, Dechun Li; Shengzhi Zhao, Guiqiu Li; Kejian Yang,
    First-principle study of the native defects in GaAs saturable absorbers,
    Molecular Simulation 36 (2010) 1141–1147 ( abstract )
  522. Sandor A. Kovacs, Cynthia S. Lo,
    Electronic structure and charge ordering in magnetite: implications for the Fe3O4 (001)-water interface,
    Molecular Simulation 36 (2010) 1289–1296 ( abstract )
  523. Wei-Long Zhang et al.,
    Two new barium indium phosphates with intersecting tunnel structures: BaIn2P4O14, and Ba3In2P4O16,
    Materials Research Bulletin 45 (2010) 1796–1802 ( abstract )
  524. Jinghuai Zhang, Milin Zhang, Jian Meng, Ruizhi Wu, Dingxiang Tang,
    Microstructures and mechanical properties of heat-resistant high-pressure die-cast Mg4AlxLa0.3Mn (x = 1, 2, 4, 6) alloys,
    Materials Science and Engineering: A 527 (2010) 2527–2537 ( abstract )
  525. L. Lin et al.,
    Phase stability comparison by first principle calculation and experimental observation of microstructure evolution in a Mg6Gd2Zn(wt%) alloy,
    Materials Science and Engineering: A 527 (2010) 2643–2648 ( abstract )
  526. Jon C. Goldsby,
    Temperature-dependent electrical and micromechanical properties of lanthanum titanate with additions of yttria,
    Materials Science and Engineering: B 172 (2010) 248–252 ( abstract )
  527. M. Chandramohan, S.Velumani, T. Venkatachalam,
    Band structure calculations of Cu(In1-xGax)Se2,
    Materials Science and Engineering: B 174 (2010) 200–204 ( abstract )
  528. M. Chandramohan, S.Velumani, T. Venkatachalam,
    Experimental and theoretical investigations of structural and optical properties of CIGS thin films,
    Materials Science and Engineering: B 174 (2010) 205–208 ( abstract )
  529. J. X. Guo et al.,
    Calculations of hydrogen diffusion in the Ti(0001)(1x1) surface by first principles,
    Surface Review and Letters 16 (2010) 905–908 ( abstract )
  530. S. Bolokang, C. Banganayi and M. Phasha,
    Effect of C and milling parameters on the synthesis of WC powders by mechanical alloying,
    International Journal of Refractory Metals and Hard Materials 28 (2010) 211–216 ( abstract )
  531. Shanshan Yao, Kaining Ding and Yongfan Zhang,
    The effects of the introduction of Al atom into monoclinic BiVO4: a theoretical prediction,
    Theoretical Chemistry Accounts 127 (2010) 751–757 ( abstract )
  532. A. Bouhemadou,
    First-principles study of structural, electronic and elastic properties of Nb4AlC3,
    Brazilian Journal of Physics 40 (2010) 52–57 ( article )
  533. Y. W. Hua, G. Jiang, Y. L. Liu, J. Chen,
    First-principles study of carbon chemisorption on γ-Fe(111) surface,
    Brazilian Journal of Physics 40 (2010) 388–392 ( abstract )
  534. Teng Chen, Kaiyu Xu, Dongli Shi, Mingjie Wang and Tingyu Liu,
    Study on the doping mechanism and electronic structure for Nb5+ doping PbWO4 crystals,
    Current Applied Physics 10 (2010) 351–354 ( abstract )
  535. Jianyu Chen, Guangjun Zhao, Dunhua Cao and Shengming Zhou,
    Color center of YAlO3 with cation vacancies,
    Current Applied Physics 10 (2010) 468–470 ( abstract )
  536. Hailing Qiao, Tingyu Liu, Qiren Zhang, Fang Cheng, Xiuwen Zhou,
    First-principles study of LiBaF3 crystals containing interstitial fluoride,
    Current Applied Physics 10 (2010) 1286–1289 ( abstract )
  537. Qin Guoqiang, Zhang Guanglei, Li Dongchun and Liu Shimin,
    Lattice and internal relaxation of ZnO thin film under in-plane strain,
    Thin Solid Films 519 (2010) 378–384 ( abstract )
  538. XianHua Hou and SheJun Hu,
    First principles studies on the electronics structures of (Li1-xMex)FePO4 (Me=Na and Be),
    Chinese Science Bulletin 55 (2010) 3222–3227 ( abstract )
  539. Shao Xi,
    Indication of Low-Energy BC5 Structures,
    Chinese Physics Letters 27 (2010) 016101 ( abstract )
  540. Zhao Juan et al.,
    Structural Investigation of Solid Methane at High Pressure,
    Chinese Physics Letters 27 (2010) 066101 ( abstract )
  541. Liu Yan-Hui, Duan De-Fang, Wang Lian-Cheng, Zhu Chun-Ye and Cui Tian,
    First-Principles Investigations of the Phase Transition and Optical Properties of Solid Oxygen,
    Chinese Physics Letters 27 (2010) 127102 ( abstract )
  542. Yun Jiang-Ni, Zhang Zhi-Yong, Yan Jun-Feng and Deng Zhou-Hu,
    First-principles study of La and Sb-doping effects on electronic structure and optical properties of SrTiO3,
    Chinese Physics B 19 (2010) 017101 ( abstract )
  543. Tan Chang-Long, Cai Wei and Tian Xiao-Hua,
    Combined experimental and theoretical study on the effect of Nb content on martensitic transformation of NbRu shape memory alloys,
    Chinese Physics B 19 (2010) 037101 ( abstract )
  544. Liu Hong-Xia, Zhang He-Ming, Song Jiu-Xu and Zhang Zhi-Yong,
    Electronic transport properties of an (8, 0) carbon/boron nitride nanotube heterojunction,
    Chinese Physics B 19 (2010) 037104 ( abstract )
  545. Zuo Chun-Ying, Wen Jing and Bai Yue-Lei,
    First-principles investigation of N-Ag co-doping effect on electronic properties in p-type ZnO,
    Chinese Physics B 19 (2010) 047101 ( abstract )
  546. Zhang Hui et al.,
    A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts,
    Chinese Physics B 19 (2010) 048601 ( abstract )
  547. Ci Zhi-Peng, Wang Yu-Hua and Zhang Jia-Chi,
    A novel yellow emitting phosphor Dy3+, Bi3+ co-doped YVO4 potentially for white light emitting diodes,
    Chinese Physics B 19 (2010) 057803 ( abstract )
  548. Yang Ze-Jin et al.,
    Electronic structure and optical properties of rutile RuO2 from first principles,
    Chinese Physics B 19 (2010) 077102 ( abstract )
  549. Lou Yan-Hui, Song Gui-Lin, Chang Fang-Gao and Wang Zhao-Kui,
    Investigation on dependence of BiFeO3 dielectric property on oxygen content,
    Chinese Physics B 19 (2010) 077702 ( abstract )
  550. Tan Chang-Long, Jiang Jiu-Xing, Tian Xiao Hua and Cai Wei,
    Effect of Co on magnetic property and phase stability of Ni-Mn-Ga ferromagnetic shape memory alloys: A first-principles study,
    Chinese Physics B 19 (2010) 107102 ( abstract )
  551. Liu Xun, Zhou Xian-Ming and Zeng Zhao-Yi,
    First principle calculation of elastic and thermodynamic properties of stishovite,
    Chinese Physics B 19 (2010) 127103 ( abstract )
  552. Yunfang Li, Hui Li,
    Structures and Electronic, Optical Properties of Hydrogen Nanowires Encapsulated in Single-walled Boron Nitride Nanotubes,
    Journal of Materials Sciences & Technology 26 (2010) 542–546 ( article )
  553. Zhao Feng-Qi, Shi Jun-Jie and Yang Mao,
    First-Principles Study on Native Defect Complexes in InN,
    Commun. Theor. Phys. 53 (2010) 145–148 ( abstract )
  554. Tan Jia-Jin, Ji Guang-Fu, Chen Xiang-Rong and Gou Qing-Quan,
    Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te),
    Commun. Theor. Phys. 53 (2010) 1160–1166 ( abstract )
  555. Tingyu Liu, Feinan Yan, Jun Chen, Liping Liang,
    First-principles study on the optical properties for CsI crystal with a pair of V1-Cs-V1+I,
    Chinese Optics Letters 8 (2010) 74–77 ( abstract )
  556. Ying-chun Ding, An-ping Xiang, Xiu-jun He, Xing-hua Zhu and Xiao-fei Hu,
    Effects of Single Vacancy on Electronic and Optical Properties for γ-Si3N4,
    Chinese Journal of Chemical Physics 23 (2010) 201–206 ( abstract )
  557. Ming-yao Xu, Ming Xu, Man-yi Duan and Qing-ping Hu,
    Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN,
    Chinese Journal of Chemical Physics 23 (2010) 293–296 ( abstract )
  558. Wen-Dan Cheng et al.,
    Band Structures and Two-photon Absorption of ZnGeP2 and AgGaS2 Crystals,
    Chinese Journal of Structural Chemistry 29 (2010) 950–956 ( article )
  559. Chen Zhan-Hong, Ding Kai-Ning, Xu Xiang-Lan, Li Jun-Jian,
    A DFT Study of 2-Bromothiophene Adsorption on the Rh(111) Surface,
    Chinese Journal of Structural Chemistry 29 (2010) 1051–1060 ( article )
  560. Li-hong Fang, Li Wang, Jian-hong Gong, Hong-shang Dai and De-zhuang Miao,
    First-principles study of bulk and (001) surface of TiC,
    Transactions of Nonferrous Metals Society of China 20 (2010) 857–862 ( abstract )
  561. Qing-jie Zhao et al.,
    Behavior of silicon-containing minerals during Bayer digestion,
    Transactions of Nonferrous Metals Society of China 20 (2010) s1–s9 ( abstract )
  562. Yi-Min Shi, Shao-ling Ye,
    First principles study on electronic structure and optical properties of novel Na-hP4 high pressure phase,
    Transactions of Nonferrous Metals Society of China 20 (2010) 1092–1096 ( abstract )
  563. Fang Chen, Hong Zhang, Feng Zhao, ChuanMin Meng and XinLu Cheng,
    A first-principles investigation into the hydrogen bond interaction in β-HMX,
    Science China Physics, Mechanics & Astronomy 53 (2010) 1080–1085 ( abstract )
  564. GangWen Wang and QingYi Shao,
    Electronic structures of phosphorus-doped diamond films and impacts of their vacancies,
    Science China Physics, Mechanics & Astronomy 53 (2010) 1248–1254 ( abstract )
  565. WeiHu Zhang, FuChun Zhang, ZhiYong Zhang, ShuYuan Lu and YanNing Yang,
    A first-principles study of the size-dependent electronic properties of SiC nanotubes,
    Science China Physics, Mechanics & Astronomy 53 (2010) 1333–1338 ( abstract )
  566. WeiHu Zhang, FuChun Zhang, ZhiYong Zhang, ShuYuan Lu and YanNing Yang,
    Electronic structure and magnetism of Fe-doped SiC nanotubes,
    Science China Physics, Mechanics & Astronomy 53 (2010) 1582–1589 ( abstract )
  567. Liu Qi-Jun, Liu Zheng-Tang, Feng Li-Ping and Tian Hao,
    Electronic and Optical Properties of Cubic SrHfO3,
    Communications in Theoretical Physics 54 (2010) 908–912 ( abstract )
  568. Yeqiong Wu and Mufu Yan,
    Electronic structure and properties of LaNi5 compound from first principles,
    Rare Metals 29 (2010) 351–354 ( abstract )
  569. Guan Weiming, Pan Yong, Zhang Kunhua, Guo Junmei,
    First Principle Study on the Interface of Ag-Ni Composites,
    Rare Metal Materials and Engineering 39 (2010) 1339–1343 ( abstract )
  570. Hou Xianhua, Hu Shejun, Ru Qiang and Zhang Zhiwen,
    The Roles of Intermediate Phases of Li-Si Alloy as Anode Materials for Lithium-Ion Batteries,
    Rare Metal Materials and Engineering 39 (2010) 2079–2083 ( abstract )
  571. D. W. Zhou, J. S. Liu, J. Zhang, Z. G. Huang, P. Peng,
    Electronic mechanism of dehydrogenation of the Mg-Ge mixture during milling under hydrogen,
    Materials Science-Poland 28 (2010) 43–54 ( article )
  572. S. Boucetta, T. Chihi, B. Ghebouli, M. Fatmi,
    First principles study of the elastic and mechanical properties of Ni3Al under high pressure,
    Materials Science-Poland 28 (2010) 347–355 ( article )
  573. Songyou Wang and Gang Wang,
    First-Principles Study on the Electronic Structures and Optical Properties of Hg1-xCdxTe,
    Journal of Korean Physical Society 56 (2010) 1307–1310 ( abstract )
  574. J. Feng et al.,
    First Principle Study of the Electronic Structure of Gd2SrAl2O7,
    Key Engineering Materials 434–435 (2010) 448–450 ( abstract )
  575. Bin Zhang, Yongcheng Liang, Zaoyang Guo, and Stephane Bordas,
    On the Structure of a New Superhard Hexagonal Carbon Phase,
    AIP Conference Proceedings 1233 (2010) 489–493 ( abstract )
  576. A. Tatar, S. Aydin,
    The structural, mechanical and electronic properties of LiX6(X=C,B): a first principle study,
    Optoelectronics and Advanced Materials-Rapid Communications 4 (2010) 1329–1331
  577. A. Tatar, S. Aydin,
    Thermodynamic properties of UB6 under high temperature and pressure,
    Optoelectronics and Advanced Materials-Rapid Communications 4 (2010) 1342–1345
  578. M. Y. Duan, J. J. Tan, G. F. Ji, X.-R. Chen and J. Zhu,
    Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi3 (M = Zn, Cd),
    Acta Physica Polonica A 118 (2010) 652–658 ( abstract )
  579. Xiao-liang Liu, Yi Ren, Hui Xu and Zhong-wei Zhao,
    First-principle investigation on electronic structures and elastic properties of Al-doped MoSi2,
    Journal of Central South University of Technology 17 (2010) 888–894 ( abstract )
  580. Tsuyoshi Maeda, Satoshi Nakamura, Takahiro Wada,
    Electronic Structure and Phase Stability of In-free Photovoltaic Semiconductors, Cu2ZnSnSe4 and Cu2ZnSnS4 by First-principles Calculation,
    MRS Symposium Proceedings 1165 (2010) 137–143 ( abstract )
  581. Bo-Ting Liou and Bang-Yenn Wu,
    Ab initio study of structural properties for zincblende AlInN: comparison of LDA and GGA,
    Proc. SPIE 7602 (2010) 76021 ( abstract )
  582. B. Ghebouli, M.A. Ghebouli, M.F atmi, M.Benkerri,
    First-principles calculations of structural, elastic, electronic and optical properties of XO (X=Ca, Sr and Ba) compounds under pressure effect,
    Materials Science in Semiconductor Processing 13 (2010) 92–101 ( abstract )
  583. Bin Wen, Roderick Melnik, Shan Yao, Tingju Li,
    Pressure dependent phase stability transformations of GaS: A first principles study,
    Materials Science in Semiconductor Processing 13 (2010) 295–297 ( abstract )
  584. B. Winkler, A. Friedrich, L. Bayarjargal and E. A. Juarez-Arellano,
    Synthesis and Structure-Property Relations of Binary Transition Metal Carbides at Extreme Conditions,
    High-Pressure Crystallography, NATO Science for Peace and Security Series B (2010) 397–406 ( abstract )
  585. B. Winkler,
    Hydrogen Bonding in Minerals at High Pressures,
    High-Pressure Crystallography, NATO Science for Peace and Security Series B (2010) 493–501 ( abstract )

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