BIOVIA Materials Studio

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

CASTEP Scientific References - 2007

  1. Chris J. Pickard and Richard J. Needs,
    Structure of phase III of solid hydrogen,
    Nature Physics 3 (2007) 473–476 ( abstract )
  2. Angelos Michaelides and Karina Morgenstern,
    Ice nanoclusters at hydrophobic metal surfaces,
    Nature Materials 6 (2007) 597–601 ( abstract )
  3. Andras Kis et al.,
    Nanomechanical Investigation of Mo6S9-xIx Nanowire Bundles,
    Small 9 (2007) 1544–1548 ( abstract )
  4. Jing Lu et al.,
    Why Semiconducting Single-Walled Carbon Nanotubes are Separated from their Metallic Counterparts,
    Small 9 (2007) 1566–1576 ( abstract )
  5. Hao Wang et al.,
    Facet Stability in Oxygen-Induced Nanofaceting of Re(1231),
    ACS Nano 1 (2007) 449–455 ( abstract )
  6. Z X Guo, J W Ding, Y Xiao and D Y Xing,
    Raman frequency shift in oxygen-functionalized carbon nanotubes,
    Nanotechnology 18 (2007) 465706 ( abstract )
  7. Ming Ni et al.,
    First-principles study of hydrogen-passivated single-crystalline silicon nanotubes: electronic and optical properties,
    Nanotechnology 18 (2007) 505707 ( abstract )
  8. Hung-Jen Chen et al.,
    Silicon doping induced bending in aluminum nanowires,
    Applied Physics Letters 90 (2007) 023111 ( abstract )
  9. S.-P. Huang et al.,
    Density functional theoretical determinations of electronic and optical properties of nanowires and bulks for CdS and CdSe,
    Applied Physics Letters 90 (2007) 031904 ( abstract )
  10. D. Liu, K. Tse, and J. Robertson,
    Electronic structure and defects of high dielectric constant gate oxide La2Hf2O2,
    Applied Physics Letters 90 (2007) 062901 ( abstract )
  11. X. D. Dai, J. H. Li, and B. X. Liu,
    Molecular statics calculation of the formation enthalpy for ternary metal systems based on the long-range empirical interatomic potentials,
    Applied Physics Letters 90 (2007) 131904 ( abstract )
  12. S. J. Clark, J. Robertson,
    Band gap and Schottky barrier heights of multiferroic BiFeO3,
    Applied Physics Letters 90 (2007) 132903 ( abstract )
  13. E. P. S. Tan et al.,
    Crystallinity and surface effects on Young's modulus of CuO nanowires,
    Applied Physics Letters 90 (2007) 163112 ( abstract )
  14. Lan Mi, Peng Xu, Hong Shen, Pei-Nan Wang, Weidian Shen,
    First-principles calculation of N:H codoping effect on energy gap narrowing of TiO2,
    Applied Physics Letters 90 (2007) 171909 ( abstract )
  15. X. Y. Chen, H. Cui, P. Liu, and G. W. Yang,
    Shape-induced ultraviolet absorption of CuO shuttlelike nanoparticles,
    Applied Physics Letters 90 (2007) 183118 ( abstract )
  16. Huiyang Gou, Li Hou, Jingwu Zhang, Zhibin Wang, Lihua Gao, and Faming Gao,
    Cubic γ-Be3N2: A superhard semiconductor predicted from first principles,
    Applied Physics Letters 90 (2007) 191905 ( abstract )
  17. S. C. Ray et al.,
    Electronic structures and bonding properties of chlorine-treated nitrogenated carbon nanotubes: X-ray absorption and scanning photoelectron microscopy studies,
    Applied Physics Letters 90 (2007) 192107 ( abstract )
  18. Xiao-Jun Wang, Mei-Bo Tang, Jing-Tai Zhao, Hao-Hong Chen, and Xin-Xin Yang,
    Thermoelectric properties and electronic structure of Zintl compound BaZn2Sb2,
    Applied Physics Letters 90 (2007) 232107 ( abstract )
  19. Zhijian Wu and Jian Meng,
    Elastic and electronic properties of CoFe3N, RhFe3N, and IrFe3N from first principles,
    Applied Physics Letters 90 (2007) 241901 ( abstract )
  20. H. P. Xiang, X. J. Liu, E. J. Zhao, J. Meng and Z. J. Wu,
    Ferrimagnetic and half-metallic CaCu3Fe4O12: Prediction from first principles investigation,
    Applied Physics Letters 91 (2007) 011903 ( abstract )
  21. Qing-Qing Sun et al.,
    Effects of chlorine residue in atomic layer deposition hafnium oxide: A density-functional-theory study,
    Applied Physics Letters 91 (2007) 022901 ( abstract )
  22. X. L. Wang, E. Takayama-Muromachi, S. X. Dou and Z. X. Cheng,
    Band structures, magnetic properties, and enhanced magnetoresistance in the high pressure phase of Gd and Y doped two-dimensional perovskite Sr2CoO4 compounds,
    Applied Physics Letters 91 (2007) 062501 ( abstract )
  23. R. Z. Zhang et al.,
    Dopant position in Ti-doped high-temperature phase Ta2O5: First principles study,
    Applied Physics Letters 91 (2007) 092909 ( abstract )
  24. Yupeng Yuan et al.,
    Large impact of strontium substitution on photocatalytic water splitting activity of BaSnO3,
    Applied Physics Letters 91 (2007) 094107 ( abstract )
  25. A. Chroneos, R. W. Grimes, B. P. Uberuaga, S. Brotzmann and H. Bracht,
    Vacancy-arsenic clusters in germanium,
    Applied Physics Letters 91 (2007) 192106 ( abstract )
  26. Z. G. Yi and J. H. Ye,
    Band gap tuning of Na1−xLaxTa1−xCoxO3 solid solutions for visible light photocatalysis,
    Applied Physics Letters 91 (2007) 254108 ( abstract )
  27. K. Xiong, Y. Du, K. Tse and J. Robertson,
    Defect states in the high-dielectric-constant gate oxide HfSiO4,
    Journal of Applied Physics 101 (2007) 024101 ( abstract )
  28. Cheng-Jun Duan, Xiao-Jun Wang, and Jing-Tai Zhao,
    Luminescent properties and electronic structures of rare earth and alkaline earth borates of REBa3B9O18 (RE=Lu,Y),
    Journal of Applied Physics 101 (2007) 023501 ( abstract )
  29. Yu-Sheng Chang et al.,
    Structural and optical properties of single crystal Zn1-xMgxO nanorods - Experimental and theoretical studies,
    Journal of Applied Physics 101 (2007) 033502 ( abstract )
  30. Carey M. Tanner, Jongwoo Choi, and Jane P. Chang,
    Electronic structure and band alignment at the HfO2/4H-SiC interface,
    Journal of Applied Physics 101 (2007) 034108 ( abstract )
  31. Jan Vanhellemont, P. Spiewak, K. Sueoka,
    On the solubility and diffusivity of the intrinsic point defects in germanium,
    Journal of Applied Physics 101 (2007) 036103 ( abstract )
  32. Hiroyasu Shimizu et al.,
    Raman and x-ray diffraction studies of Ba doped germanium clathrate Ba8Ge43 at high pressures,
    Journal of Applied Physics 101 (2007) 063549 ( abstract )
  33. Xiaoguang Luo et al.,
    Ground-state properties and hardness of high density BC6N phases originating from diamond structure,
    Journal of Applied Physics 101 (2007) 083505 ( abstract )
  34. Q. W. Yao et al.,
    Band structures, and magnetic and transport properties of La doped two dimensional Sr2CoO4,
    Journal of Applied Physics 101 (2007) 09N515 ( abstract )
  35. Wei Jia et al.,
    Electronic structure and ferromagnetic properties of Cu-doped AlN from first principles,
    Journal of Applied Physics 101 (2007) 113918 ( abstract )
  36. M. Yang, S. J. Wang, Y. P. Feng, G. W. Peng, and Y. Y. Sun,
    Electronic structure of germanium nitride considered for gate dielectrics,
    Journal of Applied Physics 102 (2007) 013507 ( abstract )
  37. Jian Zhang et al.,
    First principles calculations of mechanical properties of the YVO4 single crystal,
    Journal of Applied Physics 102 (2007) 023516 ( abstract )
  38. E. W. S. Caetano et al.,
    Si-SiO2-Si and Si-CaCO3-Si core-double-shell nanoparticles: Tuning light emission from infrared to ultraviolet,
    Journal of Applied Physics 102 (2007) 023712 ( abstract )
  39. A. Bouhemadou and R. Khenata,
    Prediction study of structural and elastic properties under the pressure effect of M2GaC (M=Ti,V,Nb,Ta),
    Journal of Applied Physics 102 (2007) 043528 ( abstract )
  40. L. F. He, J. Y. Wang, Y. W. Bao, and Y. C. Zhou,
    Elastic and thermal properties of Zr2Al3C4: Experimental investigations and ab initio calculations,
    Journal of Applied Physics 102 (2007) 043531 ( abstract )
  41. A. Chroneos, B. P. Uberuaga, R. W. Grimes,
    Carbon, dopant, and vacancy interactions in germanium,
    Journal of Applied Physics 102 (2007) 083707 ( abstract )
  42. K. Xiong, J. Robertson, S. J. Clark,
    Behavior of hydrogen in wide band gap oxides,
    Journal of Applied Physics 102 (2007) 083710 ( abstract )
  43. Zheshuai Lin and Paul D. Bristowe,
    A density functional study of the effect of hydrogen on the strength of an epitaxial Ag/ZnO interface,
    Journal of Applied Physics 102 (2007) 103513 ( abstract )
  44. Barbara Falabretti and John Robertson,
    Electronic structures and doping of SnO2, CuAlO2, and CuInO2,
    Journal of Applied Physics 102 (2007) 123703 ( abstract )
  45. Hiroshi Yamada and Chao-Nan Xu,
    Ab initio calculations of the mechanical properties of SrAl2O4 stuffed tridymite,
    Journal of Applied Physics 102 (2007) 126103 ( abstract )
  46. A. N. Chaika et al.,
    Atomic Row Doubling in the STM Images of Cu(014)-O Obtained with MnNi Tips,
    Physical Review Letters 98 (2007) 206101 ( abstract )
  47. Koon-Yiu Tse and John Robertson,
    Control of Schottky Barrier Heights on High-K Gate Dielectrics for Future Complementary Metal-Oxide Semiconductor Devices,
    Physical Review Letters 99 (2007) 086805 ( abstract )
  48. Z. W. Chen et al.,
    Crystal structure and physical properties of OsN2 and PtN2 in the marcasite phase,
    Physical Review B 75 (2007) 054103 ( abstract )
  49. Zhijian Wu, Xianfeng Hao, Xiaojuan Liu, and Jian Meng,
    Structures and elastic properties of OsN2 investigated via first-principles density functional calculations,
    Physical Review B 75 (2007) 054115 ( abstract )
  50. Zu-Fei Huang, Fei Du, Chun-Zhong Wang, Deng-Pan Wang, and Gang Chen,
    Low-spin Mn3+ ion in rhombohedral LiMnO2 predicted by first-principles calculations,
    Physical Review B 75 (2007) 054411 ( abstract )
  51. S. Ostanin and P. Zeller,
    Ab initio study of uranyl peroxides: Electronic factors behind the phase stability,
    Physical Review B 75 (2007) 073101 ( abstract )
  52. Gabor Csanyi, Chris J. Pickard, B. D. Simons, and R. J. Needs,
    Graphite intercalation compounds under pressure: A first-principles density functional theory study,
    Physical Review B 75 (2007) 085432 ( abstract )
  53. J. M. Lu et al.,
    Point defects and their interaction in TiNi from first-principles calculations,
    Physical Review B 75 (2007) 094108 ( abstract )
  54. X. D. Dai, Y. Kong, J. H. Li,
    Long-range empirical potential model: Application to fcc transition metals and alloys,
    Physical Review B 75 (2007) 104101 ( abstract )
  55. Jingyun Zhang et al.,
    Phonon and elastic instabilities in rocksalt alkali hydrides under pressure: First-principles study,
    Physical Review B 75 (2007) 104115 ( abstract )
  56. Lijun Zhang et al.,
    CaCl2-type high-pressure phase of magnesium hydride predicted by ab initio phonon calculations,
    Physical Review B 75 (2007) 144109 ( abstract )
  57. Jorge O. Sofo, Ajay S. Chaudhari and Greg D. Barber,
    Graphane: A two-dimensional hydrocarbon,
    Physical Review B 75 (2007) 153401 ( abstract )
  58. K. Radican, N. Berdunov, G. Manai, and I. V. Shvets,
    Epitaxial molybdenum oxide grown on Mo(110): LEED, STM, and density functional theory calculations,
    Physical Review B 75 (2007) 155434 ( abstract )
  59. Lars Hultman et al.,
    Interface structure in superhard TiN-SiN nanolaminates and nanocomposites: Film growth experiments and ab initio calculations,
    Physical Review B 75 (2007) 155437 ( abstract )
  60. X. H. Yan et al.,
    Density functional calculations of carbon nanotubes: Behavior of double-walled nanotubes compared to classical cylindrical capacitors,
    Physical Review B 75 (2007) 195442 ( abstract )
  61. C. Eames, M. I. J. Probert, and S. P. Tear,
    Quantitative LEED I-V and ab initio study of the Si(111)-3x2-Sm surface structure and the missing half-order spots in the 3x1 diffraction pattern,
    Physical Review B 75 (2007) 205420 ( abstract )
  62. Zheshuai Lin and Paul D. Bristowe,
    Microscopic characteristics of the Ag(111)/ZnO(0001) interface present in optical coatings,
    Physical Review B 75 (2007) 205423 ( abstract )
  63. C. H. Hu, D. M. Chen, Y. M. Wang, D. S. Xu, and K. Yang,
    Structural transition of Li2BeH4 under high pressure: A first-principles study,
    Physical Review B 75 (2007) 224108 ( abstract )
  64. W. Liu, W. T. Zheng, and Q. Jiang,
    First-principles study of the surface energy and work function of III-V semiconductor compounds,
    Physical Review B 75 (2007) 235322 ( abstract )
  65. Lionel Truflandier, Michael Paris, and Florent Boucher,
    Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method,
    Physical Review B 76 (2007) 035102 ( abstract )
  66. Zhi-jian Wu et al.,
    Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles,
    Physical Review B 76 (2007) 054115 ( abstract )
  67. Y. J. Li et al.,
    Interaction between hydrogen and the alloying atom in palladium,
    Physical Review B 76 (2007) 064110 ( abstract )
  68. Bo Li, Angelos Michaelides, and Matthias Scheffler,
    Density functional theory study of flat and stepped NaCl(001),
    Physical Review B 76 (2007) 075401 ( abstract )
  69. Dominik B. Jochym and Stewart J. Clark,
    Exchange-correlation holes in metal surfaces using nonlocal density-functional theory,
    Physical Review B 76 (2007) 075411 ( abstract )
  70. Xiaoguang Luo et al.,
    First-principles study of wurtzite BC2N,
    Physical Review B 76 (2007) 092107 ( abstract )
  71. Xiaoguang Luo et al.,
    Body-centered superhard BC2N phases from first principles,
    Physical Review B 76 (2007) 094103 ( abstract )
  72. Xiang-Feng Zhou et al.,
    Most likely phase of superhard BC2N by ab initio calculations,
    Physical Review B 76 (2007) 100101 ( abstract )
  73. Defang Duan et al.,
    Ab initio studies of solid bromine under high pressure,
    Physical Review B 76 (2007) 104113 ( abstract )
  74. Jian-Min Zhang, Jie Cui, Ke-Wei Xu, Vincent Ji, and Zhen-Yong Man,
    Ab initio modeling of CaTiO3 (110) polar surfaces,
    Physical Review B 76 (2007) 115426 ( abstract )
  75. Fernando Alvarez-Ramirez,
    Ab initio simulation of the structural and electronic properties of aluminosilicate and aluminogermanate natotubes with imogolite-like structure,
    Physical Review B 76 (2007) 125421 ( abstract )
  76. C. H. Hu, Y. M. Wang, D. M. Chen, D. S. Xu, and K. Yang,
    First-principles calculations of structural, electronic, and thermodynamic properties of Na2BeH4,
    Physical Review B 76 (2007) 144104 ( abstract )
  77. Chris J. Pickard and R. J. Needs,
    Metallization of aluminum hydride at high pressures: A first-principles study,
    Physical Review B 76 (2007) 144114 ( abstract )
  78. Hongping Xiang, Xiaojuan Liu, Erjun Zhao, Jian Meng, and Zhijian Wu,
    First-principles study on the conducting mechanism of the heavy-fermion system CaCu3Ru4O12,
    Physical Review B 76 (2007) 155103 ( abstract )
  79. Yue Chen, Jia-Xiang Shang, and Yue Zhang,
    Bonding characteristics and site occupancies of alloying elements in different Nb5Si3 phases from first principles,
    Physical Review B 76 (2007) 184204 ( abstract )
  80. S. Murphy et al.,
    Asymmetry effects in atomically resolved STM images of Cu(014)-O and W(100)-O surfaces measured with MnNi tips,
    Physical Review B 76 (2007) 245423 ( abstract )
  81. P. Kaghazchi and T. Jacob,
    First-principles studies on clean and oxygen-adsorbed Ir(110) surfaces,
    Physical Review B 76 (2007) 245425 ( abstract )
  82. Run Long, Ying Dai, Lin Yu, Meng Guo, and Baibiao Huang,
    Structural, Electronic, and Optical Properties of Oxygen Defects in Zn3N2,
    J. Phys. Chem. B 111 (2007) 3379–3383 ( abstract )
  83. Haruhiko Kadowaki et al.,
    Overall Splitting of Water by RuO2-Loaded PbWO4 Photocatalyst with d10s2-d0 Configuration,
    J. Phys. Chem. C 111 (2007) 439–444 ( abstract )
  84. Run Long, Ying Dai, and Lin Yu,
    Structural and Electronic Properties of Oxygen-Adsorbed Diamond (100) Surface,
    J. Phys. Chem. C 111 (2007) 855–859 ( abstract )
  85. Yungi Lee et al.,
    Zinc Germanium Oxynitride as a Photocatalyst for Overall Water Splitting under Visible Light,
    J. Phys. Chem. C 111 (2007) 1042–1048 ( abstract )
  86. Yu Chen, Jing Lu, and Zhengxiang Gao,
    Structural and Electronic Study of Nanoscrolls Rolled up by a Single Graphene Sheet,
    J. Phys. Chem. C 111 (2007) 1625–1630 ( abstract )
  87. Chunli Li and Phillip Choi,
    Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes on a Relaxed α-Al2O3 (0001) Surface,
    J. Phys. Chem. C 111 (2007) 1747–1753 ( abstract )
  88. Lu Wang et al.,
    Static and Optical Transverse and Longitudinal Screened Polarizabilities of Boron Nitride Nanotubes,
    J. Phys. Chem. C 111 (2007) 3285–3289 ( abstract )
  89. Cuikun Lin, Cuimiao Zhang, and Jun Lin,
    Phase Transformation and Photoluminescence Properties of Nanocrystalline ZrO2 Powders Prepared via the Pechini-type Sol-Gel Process,
    J. Phys. Chem. C 111 (2007) 3300–3307 ( abstract )
  90. Wen-Dung Hsu, Sanja Tepavcevic, Luke Hanley, and Susan B. Sinnott,
    Mechanistic Studies of Surface Polymerization by Ion-Assisted Deposition,
    J. Phys. Chem. C 111 (2007) 4199–4208 ( abstract )
  91. Kian Soon Yong, Yong Ping Zhang, Shuo Wang Yang, Ping Wu, and Guo Qin Xu,
    Chemisorption of Pentacene on Si(111)-7x7 Studied via Scanning Tunneling Microscopy and Density Functional Theory,
    J. Phys. Chem. C 111 (2007) 4285–4293 ( abstract )
  92. Zhong-Yun Ma, Chun-Fang Huo, Xiao-Yuan Liao, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Density Functional Theory Study of CO and Hydrogen Co-adsorption on the Fe(111) Surface,
    J. Phys. Chem. C 111 (2007) 4305–4314 ( abstract )
  93. Qin Han et al.,
    Growth and Properties of Single-Crystalline γ-Fe2O3 Nanowires,
    J. Phys. Chem. C 111 (2007) 5034–5038 ( abstract )
  94. Sheng-Guang Wang et al.,
    Formation of Carbon Species on Ni(111): Structure and Stability,
    J. Phys. Chem. C 111 (2007) 10894–10903 ( abstract )
  95. Colin L. Freeman et al.,
    New Forcefields for Modeling Biomineralization Processes,
    J. Phys. Chem. C 111 (2007) 11943–11951 ( abstract )
  96. You Han, Chang-jun Liu, and Qingfeng Ge,
    Effect of Surface Oxygen Vacancy on Pt Cluster Adsorption and Growth on the Defective Anatase TiO2(101) Surface,
    J. Phys. Chem. C 111 (2007) 16397–16404 ( abstract )
  97. Sheng-Guang Wang et al.,
    Factors Controlling the Interaction of CO2 with Transition Metal Surfaces,
    J. Phys. Chem. C 111 (2007) 16934–16940 ( abstract )
  98. Fook Chiong Cheong et al.,
    WO3-x Nanorods Synthesized on a Thermal Hot Plate,
    J. Phys. Chem. C 111 (2007) 17193–17199 ( abstract )
  99. Lu Wang et al.,
    Optical Absorption Spectra and Polarizabilities of Silicon Carbide Nanotubes: A First Principles Study,
    J. Phys. Chem. C 111 (2007) 18864–18870 ( abstract )
  100. A. T. Anghel, D. J. Wales, S. J. Jenkins, and D. A. King,
    Theory of C2Hx species on Pt{110} (1x2): Reaction pathways for dehydrogenation,
    The Journal of Chemical Physics 126 (2007) 044710 ( abstract )
  101. Jing Ning et al.,
    Effect of the continuity of the π-conjugation on the conductance of ruthenium-octene-ruthenium molecular junctions,
    The Journal of Chemical Physics 126 (2007) 174706 ( abstract )
  102. Paul Crawford and P. Hu,
    Trends in C-O and C-N bond formations over transition metal surfaces: An insight into kinetic sensitivity in catalytic reactions,
    The Journal of Chemical Physics 126 (2007) 194706 ( abstract )
  103. Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri,
    A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems,
    The Journal of Chemical Physics 127 (2007) 204107 ( abstract )
  104. Weidong Dou et al.,
    Study on the interaction between tetracene and Cu(110) surface,
    The Journal of Chemical Physics 127 (2007) 224709 ( abstract )
  105. Chris J. Pickard and R. J. Needs,
    When is H2O not water?
    The Journal of Chemical Physics 127 (2007) 244503 ( abstract )
  106. Oliver R. Inderwildi, Stephen J. Jenkins, and David A. King,
    An Unexpected Pathway for the Catalytic Oxidation of Methylidyne on Rh{111} as a Route to Syngas,
    J. Am. Chem. Soc. 129 (2007) 1751–1759 ( abstract )
  107. Eva Zurek, Chris J. Pickard, and Jochen Autschbach,
    A Density Functional Study of the 13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes,
    J. Am. Chem. Soc. 129 (2007) 4430–4439 ( abstract )
  108. Chris J. Pickard, Elodie Salager, Guido Pintacuda, Benedicte Elena and Lyndon Emsley,
    Resolving Structures from Powders by NMR Crystallography Using Combined Proton Spin Diffusion and Plane Wave DFT Calculations,
    J. Am. Chem. Soc. 129 (2007) 8932–8933 ( abstract )
  109. Sang-Eun Bae, Karen L. Stewart, and Andrew A. Gewirth,
    Nitrate Adsorption and Reduction on Cu(100) in Acidic Solution,
    J. Am. Chem. Soc. 129 (2007) 10171–10180 ( abstract )
  110. Toshitaka Kubo, Hideo Orita, and Hisakazu Nozoye,
    Surface Structures of Rutile TiO2 (011),
    J. Am. Chem. Soc. 129 (2007) 10474–10478 ( abstract )
  111. Sharon E. Ashbrook et al.,
    17O and 29Si NMR Parameters of MgSiO3 Phases from High-Resolution Solid-State NMR Spectroscopy and First-Principles Calculations,
    J. Am. Chem. Soc. 129 (2007) 13213–13224 ( abstract )
  112. Yue Chen, Jia-Xiang Shang and Yue Zhang,
    Effects of alloying element Ti on α-Nb5Si3 and Nb3Al from first principles,
    J. Phys.: Condens. Matter 19 (2007) 016215 ( abstract )
  113. E A Kotomin, R W Grimes, Y Mastrikov and N J Ashley,
    Atomic scale DFT simulations of point defects in uranium nitride,
    J. Phys.: Condens. Matter 19 (2007) 106208 ( abstract )
  114. J M Henriques, E W S Caetano, V N Freire, J A P da Costa and E L Albuquerque,
    Structural, electronic, and optical absorption properties of orthorhombic CaSnO3 through ab initio calculations,
    J. Phys.: Condens. Matter 19 (2007) 106214 ( abstract )
  115. Jerzy Romiszewski et al.,
    Pressure-induced transformations of AgIIF2- towards an 'infinite layer' d9 material,
    J. Phys.: Condens. Matter 19 (2007) 116206 ( abstract )
  116. Pavel Goudochnikov and Andrew J Bell,
    Correlations between transition temperature, tolerance factor and cohesive energy in 2+:4+ perovskites,
    J. Phys.: Condens. Matter 19 (2007) 176201 ( abstract )
  117. C H Hu, D M Chen, Y M Wang, D S Xu and K Yang,
    First-principles investigations of the pressure-induced structural transitions in Mg(AlH4)2,
    J. Phys.: Condens. Matter 19 (2007) 176205 ( abstract )
  118. Xianfeng Hao et al.,
    Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations,
    J. Phys.: Condens. Matter 19 (2007) 196212 ( abstract )
  119. Y Long and N X Chen,
    Pair potential approach for metal/Al2O3 interface,
    J. Phys.: Condens. Matter 19 (2007) 196216 ( abstract )
  120. D Lahav and T Kluner,
    A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111),
    J. Phys.: Condens. Matter 19 (2007) 226001 ( abstract )
  121. K Knorr, L Peters, B Winkler, V Milman and A G Castellanos-Guzman,
    Correlation between composition and structure in boracites,
    J. Phys.: Condens. Matter 19 (2007) 275207 ( abstract )
  122. E Regalado and R Escamilla,
    Elastic properties of superconducting NbB2+x obtained from first-principles calculations,
    J. Phys.: Condens. Matter 19 (2007) 376209 ( abstract )
  123. Rodolfo Cisneros, Carlos Ramirez and Chumin Wang,
    Ellipsometry and ab initio approaches to the refractive index of porous silicon,
    J. Phys.: Condens. Matter 19 (2007) 395010 ( abstract )
  124. Y. Li et al.,
    First-principles studies of phonon softening in rocksalt AgF under pressure,
    J. Phys.: Condens. Matter 19 (2007) 425217 ( abstract )
  125. Q. Li et al.,
    The effects of pressure on the electronic, transport and dynamical properties of AuX2 (X = Al, Ga and In),
    J. Phys.: Condens. Matter 19 (2007) 425224 ( abstract )
  126. Y. H. Liu et al.,
    Phase transition and optical properties of CaCl2 under high pressure by ab initio pseudopotential plane-wave calculations,
    J. Phys.: Condens. Matter 19 (2007) 425225 ( abstract )
  127. X. L. Wang et al.,
    Prediction of a new layered phase of nitrogen from first-principles simulations,
    J. Phys.: Condens. Matter 19 (2007) 425226 ( abstract )
  128. Y. W. Li et al.,
    The pressure-induced phase transition in SnO: a first-principles study,
    J. Phys.: Condens. Matter 19 (2007) 425230 ( abstract )
  129. Xinyu Zhang et al.,
    Electronic and optical properties of rock-salt aluminum nitride obtained from first principles,
    J. Phys.: Condens. Matter 19 (2007) 425231 ( abstract )
  130. Liancheng Wang et al.,
    Structural and dynamical properties of H2S under high pressure: ab initio molecular dynamics studies,
    J. Phys.: Condens. Matter 19 (2007) 425232 ( abstract )
  131. Jian-Ming Hu, Shu-Ping Huang, Zhi Xie, Hui Hu and Wen-Dan Cheng,
    First-principles study of the elastic and optical properties of the pseudocubic Si3As4, Ge3As4 and Sn3As4,
    J. Phys.: Condens. Matter 19 (2007) 496215 ( abstract )
  132. Ying Xie, Hong-gang Fu, Hai-tao Yu, Guo-xu Zhang and Jia-zhong Sun,
    A first-principles investigation into the ferroelectric and antiferrodistortive instabilities of cubic SrTiO3,
    J. Phys.: Condens. Matter 19 (2007) 506213 ( abstract )
  133. Yaoming Wang et al.,
    Enhancement of photoelectric conversion properties of SrTiO3/α-Fe2O3 heterojunction photoanode,
    J. Phys. D: Appl. Phys. 40 (2007) 3925–3930 ( abstract )
  134. S K Medeiros, E L Albuquerque, F F Maia Jr, E W S Caetano and V N Freire,
    Electronic and optical properties of CaCO3 calcite, and excitons in Si@CaCO3 and CaCO3@SiO2 core-shell quantum dots,
    J. Phys. D: Appl. Phys. 40 (2007) 5747–5752 ( abstract )
  135. Keith Niedfeldt, Peter Nordlander and Emily A. Carter,
    Prediction of structure-dependent charge transfer rates for a Li atom outside a Si(001) surface,
    Surface Science 601 (2007) L29–L33 ( abstract )
  136. Sheng-Guang Wang et al.,
    Kinetic aspect of CO2 reforming of CH4 on Ni(111): A density functional theory calculation,
    Surface Science 601 (2007) 1271–1284 ( abstract )
  137. M.F. Luo, G.R. Hu and M.H. Lee,
    Surface structures of atomic hydrogen adsorbed on Cu(111) surface studied by density-functional-theory calculations,
    Surface Science 601 (2007) 1461–1466 ( abstract )
  138. I.V. Shvets, S. Murphy and V. Kalinin,
    Nanowedge island formation on Mo(1 1 0),
    Surface Science 601 (2007) 3169–3178 ( abstract )
  139. Kai Tian, Xue-Yan Tu and Shu-Shan Dai,
    NO dissociation pathways on Rh(1 0 0), (1 1 0), and (1 1 1) surfaces: A comparative density functional theory study,
    Surface Science 601 (2007) 3186–3195 ( abstract )
  140. O.R. Inderwildi, S.J. Jenkina and D.A. King,
    When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver-rhodium bimetallic surfaces,
    Surface Science 601 (2007) L103 L108 ( abstract )
  141. Daniel J. Cole, Mike C. Payne and Lucio Colombi Ciacchi,
    Stress development and impurity segregation during oxidation of the Si(100) surface,
    Surface Science 601 (2007) 4888–4898 ( abstract )
  142. Xiao Liang Hu, Angelos Michaelides,
    Ice formation on kaolinite: Lattice match or amphoterism?
    Surface Science 601 (2007) 5378–5381 ( abstract )
  143. G.U. von Oertzen, W.M. Skinner, H.W. Nesbitt, A.R. Pratt and A.N. Buckley,
    Cu adsorption on pyrite (1 0 0): Ab initio and spectroscopic studies,
    Surface Science 601 (2007) 5794–5799 ( abstract )
  144. H.J. Zhang, G. Chen and Z.H. Li,
    First principle study of SrTiO3 (0 0 1) surface and adsorption of NO on SrTiO3 (0 0 1),
    Applied Surface Science 253 (2007) 8345–8351 ( abstract )
  145. Pepa Cabrera-Sanfelix, Stephen Holloway and George R. Darling,
    Monolayer adsorption of water on NaCl(1 0 0),
    Applied Surface Science 254 (2007) 87–91 ( abstract )
  146. X.L. Han, Q. Wang, D.L. Sun and H.X. Zhang,
    First-principles study of the effect of hydrogen on the Ti self-diffusion characteristics in the alpha Ti-H system,
    Scripta Materialia 56 (2007) 77–80 ( abstract )
  147. X.D. Dai, J.H. Li and B.X. Liu,
    The metallic glass-forming region of a ternary metal system predicted by interatomic potential through molecular dynamics simulation,
    Scripta Materialia 56 (2007) 161–164 ( abstract )
  148. Changlong Tan, Wei Cai and Xiaohua Tian,
    Structural, electronic and elastic properties of NbRu high-temperature shape memory alloys,
    Scripta Materialia 56 (2007) 625–628 ( abstract )
  149. Mohamed Abdel-Hady et al.,
    Phase stability change with Zr content in β-type Ti-Nb alloys,
    Scripta Materialia 56 (2007) 1000–1003 ( abstract )
  150. Shigenori Matsushima et al.,
    First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure,
    Journal of Physics and Chemistry of Solids 68 (2007) 206–210 ( abstract )
  151. A. Bouhemadou and R. Khenata,
    First-principles studies of pressure dependence of elastic and electronic properties in filled tetrahedral semiconductors LiMgX (X=N, P, and As),
    Journal of Physics and Chemistry of Solids 68 (2007) 549–555 ( abstract )
  152. Gunhild U. von Oertzen and Andrea R. Gerson,
    The effects of O deficiency on the electronic structure of rutile TiO2,
    Journal of Physics and Chemistry of Solids 68 (2007) 324–330 ( abstract )
  153. B. Andriyevsky et al.,
    Band structure and optical spectra of RbNH4SO4 crystals,
    Journal of Physics and Chemistry of Solids 68 (2007) 1892–1896 ( abstract )
  154. A. Bouhemadou, R. Khenata and F. Zerarga,
    Prediction study of structural and elastic properties under pressure effect of CdX2O4 (X = Al, Ga, In) spinel oxides,
    Computational Materials Science 39 (2007) 709–712 ( abstract )
  155. A. Bouhemadou and R. Khenata,
    Ab initio study of the structural, elastic, electronic and optical properties of the antiperovskite SbNMg3,
    Computational Materials Science 39 (2007) 803–807 ( abstract )
  156. A. Bouhemadou and R. Khenata,
    Calculated structural, elastic and electronic properties of SiX2O4 (X = Mg, Zn, Cd) compounds under pressure,
    Modelling Simul. Mater. Sci. Eng. 15 (2007) 787–798 ( abstract )
  157. Y. Huang, X.S. Chen, H. Duan and W. Lu,
    Selective Growth of CdTe on Si(211): First-Principle Calculations ,
    Journal of Electronic Materials 36 (2007) 925–930 ( abstract )
  158. M.A. Espinosa-Medina, H.B. Liu, G. Canizal and J.A. Ascencio,
    Structural evolution of derived species on FeAl surface exposed to a N2 + SO2 atmosphere: Experimental and theoretical study,
    Materials Science and Engineering A 443 (2007) 87–94 ( abstract )
  159. S.K. Medeiros, E.L. Albuquerque, F.F. Maia, Jr., E.W.S. Caetano and V.N. Freire,
    First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite,
    Chemical Physics Letters 435 (2007) 59–64 ( abstract )
  160. C. He, J.S. Lian and Q. Jiang,
    Electronic structures and hydrogen bond network of ambient water and amorphous ices,
    Chemical Physics Letters 437 (2007) 45–49 ( abstract )
  161. Haihui Jiang, Shiling Yuan, Gang Liu and Qilong Wang,
    Theoretical study on reactions of alkene molecules on H-terminated Si(1 1 1): Density functional theory and ab initio molecular dynamics,
    Chemical Physics Letters 438 (2007) 53–58 ( abstract )
  162. Peter Uhd Jepsen and Stewart J. Clark,
    Precise ab-initio prediction of terahertz vibrational modes in crystalline systems,
    Chemical Physics Letters 442 (2007) 275–280 ( abstract )
  163. Y.R. Yang, X.H. Yan, Y. Xiao and Z.H. Guo,
    The optical properties of one-dimensional ZnO: A first-principles study,
    Chemical Physics Letters 446 (2007) 98–102 ( abstract )
  164. Xiao-Juan Liu et al.,
    Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study,
    Chemical Physics Letters 446 (2007) 281–284 ( abstract )
  165. Anthony M. Reilly, Derek A. Wann, Carole A. Morrison, David W.H. Rankin,
    Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions,
    Chemical Physics Letters 448 (2007) 61–64 ( abstract )
  166. Chun-Mei Deng et al.,
    Structure and stability of Fe4C bulk and surfaces: A density functional theory study,
    Chemical Physics Letters 448 (2007) 83–87 ( abstract )
  167. Erjun Zhao, Hongping Xiang, Jian Meng and Zhijian Wu,
    First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os),
    Chemical Physics Letters 449 (2007) 96–100 ( abstract )
  168. A. Bouhemadou, R. Khenata and F. Zerarga,
    Ab initio study of the structural and elastic properties of spinels MgX2O4(X = Al, Ga, In),
    The European Physical Journal B 56 (2007) 1–5 ( abstract )
  169. A. Bouhemadou, R. Khenata and M. Chegaar,
    Structural and elastic properties of Zr2AlX and Ti2AlX (X = C and N) under pressure effect,
    The European Physical Journal B 56 (2007) 209–215 ( abstract )
  170. M. Iuga, G. Steinle-Neumann and J. Meinhardt,
    Ab-initio simulation of elastic constants for some ceramic materials,
    The European Physical Journal B 58 (2007) 127–133 ( abstract )
  171. Piotr Pietrzyk, Filip Zasada, Witold Piskorz, Andrzej Kotarba and Zbigniew Sojka,
    Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions,
    Catalysis Today 119 (2007) 219–227 ( abstract )
  172. Takahiro Mishima, Motohide Matsuda and Michihiro Miyake,
    Visible-light photocatalytic properties and electronic structure of Zr-based oxynitride, Zr2ON2, derived from nitridation of ZrO2,
    Applied Catalysis A: General 324 (2007) 77–82 ( abstract )
  173. Xiao-Yuan Liao et al.,
    Density functional theory study of CO adsorption on the (100), (001) and (010) surfaces of Fe3C,
    Journal of Molecular Catalysis A 269 (2007) 169–178 ( abstract )
  174. Dong-Bo Cao, Sheng-Guang Wang, Yong-Wang Li, Jianguo Wang and Haijun Jiao,
    What is the product of ketene hydrogenation on Fe5C2(0 0 1): Oxygenates or hydrocarbons?,
    Journal of Molecular Catalysis A 272 (2007) 275–287 ( abstract )
  175. Jijun Zhao,
    First-principles study of atomic nitrogen solid with cubic gauche structure,
    Physics Letters A 360 (2007) 645–648 ( abstract )
  176. Haiyong Chen et al.,
    The fabrication of Te nanowires with different orientations by vacuum vapor deposition,
    Physics Letters A 362 (2007) 61–65 ( abstract )
  177. Jin-Long Tang et al.,
    Atomic relaxation and electronic redistribution of LaAlO3(001) surfaces,
    Physics Letters A 365 (2007) 149–155 ( abstract )
  178. Hong Liu et al.,
    High-pressure behavior of TATB crystal by density functional theory,
    Physics Letters A 367 (2007) 383–388 ( abstract )
  179. A. Bouhemadou, R. Khenata, M. Chegaar and S. Maabed,
    First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3,
    Physics Letters A 371 (2007) 337–343 ( abstract )
  180. Y.Q. Gai et al.,
    Electronic and optical properties of ZnO thin film under in-plane biaxial strains: Ab initio calculation,
    Physics Letters A 372 (2007) 72–76 ( abstract )
  181. Jian-Zhou Zhao, Lai-Yu Lu, Xiang-Rong Chen, and Yu-Lin Bai,
    First-principles calculations for elastic properties of the rocksalt structure MgO,
    Physica B: Condensed Matter 387 (2007) 245–249 ( abstract )
  182. K. K. He et al.,
    Ab initio study of structural, electronic and optical properties of MnHg(SCN)4 and FeHg(SCN)4,
    Physica B: Condensed Matter 390 (2007) 231–235 ( abstract )
  183. Ye Deng, Ou-He Jia, Xiang-Rong Chen and Jun Zhu,
    Phase transition and elastic constants of CaO from first-principle calculations,
    Physica B: Condensed Matter 392 (2007) 229–232 ( abstract )
  184. Yingyuan Teng, Shenglong Zhucb, Fuhui Wanb and Weitao Wu,
    Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x=0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory,
    Physica B: Condensed Matter 393 (2007) 18–23 ( abstract )
  185. S.F. Ding, G.H. Fan, S.T. Li, K. Chen and B. Xiao,
    Theoretical study of BexZn1-xO alloys,
    Physica B: Condensed Matter 394 (2007) 127–131 ( abstract )
  186. Lai-Yu Lu, Jia-Jin Tan, Ou-He Jia and Xiang-Rong Chen,
    Transition phase and electronic structure of SrS under pressure from first-principles calculations,
    Physica B: Condensed Matter 399 (2007) 66–69 ( abstract )
  187. Feng Peng, Hong-Zhi Fu and Xin-Lu Cheng,
    First-principles calculations of thermodynamic properties of TiB2 at high pressure,
    Physica B: Condensed Matter 400 (2007) 83–87 ( abstract )
  188. Yanqing Shen, Zhongxiang Zhou, Hao Tian and Yongyuan Jiang,
    The effect of B site cations on the properties of para-electric KTa1/2Nb1/23 crystal from first-principles calculations,
    Physica B: Condensed Matter 400 (2007) 212–217 ( abstract )
  189. E.B. Lombardi, Alison Mainwood,
    Li and Na in diamond: A comparison of DFT models,
    Physica B: Condensed Matter 401-402 (2007) 57–61 ( abstract )
  190. Z.G. Yu, P. Wu and H. Gong,
    Theoretical and experimental studies on oxygen vacancy in p-type ZnO,
    Physica B: Condensed Matter 401-402 (2007) 417–420 ( abstract )
  191. Shoji Yamanaka et al.,
    Missing superconductivity in BaAlSi with the AlB2 type structure,
    Physica C: Superconductivity 451 (2007) 19–23 ( abstract )
  192. L. F. Mao, Z. O. Wang,
    Tunneling currents through lightly nitride silicon dioxide/oxide stacks,
    Physica Status Solidi (a) 204 (2007) 784–790 ( abstract )
  193. Yuan Xu Wang,
    Surface properties of the (001) surface of cubic PbZrO3 and PbTiO3,
    Physica Status Solidi (b) 244 (2007) 602–609 ( abstract )
  194. A. Chroneos,
    Isovalent impurity-vacancy complexes in germanium,
    Physica Status Solidi (b) 244 (2007) 3206–3210 ( abstract )
  195. M. Koudriachova,
    Geometry and ordering of defects in non-stoichiometric rutile,
    Physica Status Solidi (c) 4 (2007) 1205–1208 ( abstract )
  196. Yongqing Cai, Litong Zhang, Qingfeng Zeng, Laifei Cheng and Yongdong Xu,
    Infrared reflectance spectrum of BN calculated from first principles,
    Solid State Communications 141 (2007) 262–266 ( abstract )
  197. A. Bouhemadou, R. Khenata, and F. Zerarga,
    Prediction study of elastic properties under pressure effect for filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs,
    Solid State Communications 141 (2007) 288–291 ( abstract )
  198. Chun Yu, Junyan Liu, Hao Lu, Peilin Li, Ruizhi Fan and Junyan Xiao,
    First-principles investigation of pressure-induced changes in structural and electronic properties of Y2C3 superconductor,
    Solid State Communications 142 (2007) 536–540 ( abstract )
  199. Xiuyan Zhang, Qiren Zhang and Tingyu Liu,
    First-principles study on the effect of the interstitial oxygen ion on the spectral properties of PWO crystal and the origin of the green luminescence band,
    Solid State Communications 142 (2007) 647–650 ( abstract )
  200. Dewei Chu, Yu-Ping Zeng and Dongliang Jiang,
    Synthesis and growth mechanism of Cr-doped ZnO single-crystalline nanowires,
    Solid State Communications 143 (2007) 308–312 ( abstract )
  201. Fubo Tian et al.,
    Ab initio study of vacancies in cubic BN under pressure ,
    Solid State Communications 143 (2007) 532–536 ( abstract )
  202. K.H. He, G. Zheng, G. Chen, T. Lu, M. Wan and G.F. Ji,
    Effects of single oxygen vacancy on electronic structure and ferromagnetism for V-doped TiO2,
    Solid State Communications 144 (2007) 54–57 ( abstract )
  203. G. Yang, W. Hou, X. Feng, X. Jiang, J. Guo,
    Density Functional Theoretical Studies on Polyaniline/HNb3O8 Layered Nanocomposites,
    Advanced Functional Materials 17 (2007) 3521–3529 ( abstract )
  204. L.-W. Zhang, L. Wang, Y.-F. Zhu,
    Synthesis and Performance of BaAl2O4 with a Wide Spectral Range of Optical Absorption,
    Advanced Functional Materials 17 (2007) 3781–3790 ( abstract )
  205. H. Ruuska and K. Larsson,
    Surface reactivities of (111), (100), and (110) planes of c-BN: A quantum mechanical approach,
    Diamond and Related Materials 16 (2007) 118–123 ( abstract )
  206. I. Arvidsson and K. Larsson,
    Adsorption of H, NHx, BHx and BBrx on a (110) surface of c-BN: A quantum-mechanical DFT study,
    Diamond and Related Materials 16 (2007) 131–137 ( abstract )
  207. Ying Dai, Run Long, Baibiao Huang and Zhenkui Zhang,
    Effect of boron on the superconducting transition of heavily doped diamond,
    Diamond and Related Materials 16 (2007) 353–358 ( abstract )
  208. Xiaoju Guoet al.,
    Theoretical hardness of the cubic BC2N,
    Diamond and Related Materials 16 (2007) 526–530 ( abstract )
  209. Oliver R. Inderwildi, Markus Kraft,
    Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO2{110}: A Theoretical Investigation,
    ChemPhysChem 8 (2007) 444–451 ( abstract )
  210. D.W. Zhou, P. Peng and J.S. Liu,
    Electronic structure and stability of Mg–Ce intermetallic compounds from first-principles calculations,
    Journal of Alloys and Compounds 428 (2007) 316–321 ( abstract )
  211. Wei Cai, Changlong Tan, Tao Shen and Xiaohua Tian,
    First-principles study on alloying effect on martensitic transformation behavior of TiNi alloy,
    Journal of Alloys and Compounds 438 (2007) 30–33 ( abstract )
  212. Yanfeng Han, Yongbing Dai, Da Shu, Jun Wang and Baode Sun,
    Electronic and bonding properties of TiB2,
    Journal of Alloys and Compounds 438 (2007) 327–331 ( abstract )
  213. B. Winkler et al.,
    In situ observation of the formation of TiC from the elements by neutron diffraction,
    Journal of Alloys and Compounds 441 (2007) 374–380 ( abstract )
  214. Jian-jie Liang,
    LiAl-substitution into the MgH2 structure may improve the hydrogen storage processes,
    Journal of Alloys and Compounds 446-447 (2007) 72–79 ( abstract )
  215. Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba and Hiromi Nakai,
    Energy density analysis of the chemical bond between atoms in perovskite-type hydrides,
    Journal of Alloys and Compounds 446-447 (2007) 96–100 ( abstract )
  216. H. Yukawa et al.,
    Raman scattering and lattice stability of NaAlHub>4 and Na3AlH6,
    Journal of Alloys and Compounds 446-447 (2007) 242–247 ( abstract )
  217. Jing Zhu, Wen-Dan Cheng, Dong-Sheng Wu, Hao Zhang, Ya-Jing Gong, Hua-Nan Tong, and Dan Zhao,
    Synthesis, Crystal Structure, and Optical Properties of LiGd5P2O13, a Layered Lithium Gadolinium Phosphate Containing One-Dimensional Li Chains,
    Inorganic Chemistry 46 (2007) 208–212 ( abstract )
  218. Matthew W. Stoltzfus, Patrick M. Woodward, Ram Seshadri, Jae-Hyun Klepeis, and Bruce Bursten,
    Structure and Bonding in SnWO4, PbWO4, and BiVO4: Lone Pairs vs Inert Pairs,
    Inorganic Chemistry 46 (2007) 3839–3850 ( abstract )
  219. YongZhong Jia et al.,
    Three Novel Phases in the Sm-Co-Ga System. Syntheses, Crystal and Electronic Structures, and Electrical and Magnetic Properties,
    Inorganic Chemistry 46 (2007) 4177–4186 ( abstract )
  220. Hai-Long Jiang, Zhi Xie, and Jiang-Gao Mao,
    Ni3(Mo2O8)(XO3) (X = Se, Te): The First Nickel Selenite- and Tellurite-Containing Mo4 Clusters,
    Inorganic Chemistry 46 (2007) 6495–6501 ( abstract )
  221. Pei-Xin Li, Hai-Long Jiang, Mei-Ling Feng, and Jiang-Gao Mao,
    New Organically Templated Copper(I) Sulfites: the Role of Sulfite Anion as Both Soft and Hard Ligand,
    Inorganic Chemistry 46 (2007) 8302–8308 ( abstract )
  222. H. P. Xiang, X. J. Liu, E. J. Zhao, J. Meng, and Z. J. Wu,
    Magnetic and Electronic Properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by First-Principles Density Functional Calculation,
    Inorganic Chemistry 46 (2007) 9575–9583 ( abstract )
  223. Jing Zhu, Wen-Dan Cheng, Dong-Sheng Wu, Hao Zhang, Ya-Jing Gong, Hua-Nan Tong, Dan Zhao,
    A Series of Lithium Rare Earth Polyphosphates [LiLn(PO3)4] (Ln = La, Eu, Gd) and Their Structural, Optical, and Electronic Properties,
    European Journal of Inorganic Chemistry (2007) 285–290 ( abstract )
  224. Jian-Ping Zou et al.,
    Synthesis, crystal and band structures, and properties of a new supramolecular complex (Hg2As)2(CdI4),
    Journal of Solid State Chemistry 180 (2007) 805–811 ( abstract )
  225. J.M. Henriques, E.W.S. Caetano, V.N. Freire, J.A.P. da Costa and E.L. Albuquerque,
    Ab initio structural, electronic and optical properties of orthorhombic CaGeOs3,
    Journal of Solid State Chemistry 180 (2007) 974–980 ( abstract )
  226. Hai-Long Jiang, Fang Kong and Jiang-Gao Mao,
    Synthesis, crystal and band structures, and optical properties of a new lanthanide-alkaline earth tellurium(IV) oxide: La2Ba(Te3O8)(TeO3)2,
    Journal of Solid State Chemistry 180 (2007) 1764–1769 ( abstract )
  227. Weihua Zhu and Heming Xiao,
    First-principles study of structural and vibrational properties of crystalline silver azide under high pressure,
    Journal of Solid State Chemistry 180 (2007) 3521–3528 ( abstract )
  228. Jian-Ping Zou et al.,
    The Synthesis, Crystal and Band Structures, and Properties of the Quaternary Supramolecular Complexes [Hg6Z4](MX6)Hgy (Z = As, Sb; M = Hg, Cd; X = Cl, Br, I; y = 0, 0.5, 0.6),
    European Journal of Inorganic Chemistry (2007) 977–984 ( abstract )
  229. Y.L. Liu, L.M. Liu, S.Q. Wang and H.Q. Ye,
    First-principles study of shear deformation in TiAl and Ti3Al,
    Intermetallics 15 (2007) 428–435 ( abstract )
  230. Jun-ichi Tani and Hiroyasu Kido,
    Thermoelectric properties of Sb-doped Mg2Si semiconductors,
    Intermetallics 15 (2007) 1202–1207 ( abstract )
  231. Chun Yu, Junyan Liu, Hao Lu, Peilin Li and Junmei Chen,
    First-principles investigation of the structural and electronic properties of Cu6-xNixSn5 (x = 0, 1, 2) intermetallic compounds,
    Intermetallics 15 (2007) 1471–1478 ( abstract )
  232. Yue Chen, Jia-Xiang Shang and Yue Zhang,
    The establishment of the statistical-thermodynamic model of D81-structure and its application to α-Nb5Si3 ,
    Intermetallics 15 (2007) 1558–1563 ( abstract )
  233. Chun-Fang Huo, Jun Ren, Yong-Wang Li, Jianguo Wang and Haijun Jiao,
    CO dissociation on clean and hydrogen precovered Fe(111) surfaces,
    Journal of Catalysis 249 (2007) 174–184 ( abstract )
  234. Ying Xu, Wen-Kai Chen, Shu-Hong Liu, Mei-Juan Cao and Jun-Qian Li,
    Interaction of photoactive catechol with TiO2 anatase (101) surface: A periodic density functional theory study,
    Chemical Physics 331 (2007) 275–282 ( abstract )
  235. Alan Wong, Gary Thurgood, Ray Dupree and Mark E. Smith,
    A first-principles computational 17O NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates,
    Chemical Physics 337 (2007) 144–1502 ( abstract )
  236. Boutheina Kerkeni and David C. Clary,
    Quantum dynamics study of the Langmuir-Hinshelwood H + H recombination mechanism and H2 formation on a graphene model surface,
    Chemical Physics 338 (2007) 1–10 ( abstract )
  237. Angelos Michaelides,
    Simulating ice nucleation, one molecule at a time, with the DFT microscope,
    Faraday Discussions 136 (2007) 287–297 ( abstract )
  238. Robin K. Harris et al.,
    NMR crystallography of oxybuprocaine hydrochloride, Modification IIAo,
    Phys. Chem. Chem. Phys. 9 (2007) 360–368 ( abstract )
  239. Gregory Ho, Mitchell T. Ong, Kyle J. Caspersen and Emily A. Carter,
    Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory,
    Phys. Chem. Chem. Phys. 9 (2007) 4951–4966 ( abstract )
  240. Sharon E. Ashbrook et al.,
    First-principles calculations of solid-state 17O and 29Si NMR spectra of Mg2SiO4 polymorphs,
    Phys. Chem. Chem. Phys. 9 (2007) 1587–1598 ( abstract )
  241. T. P. M. Goumans, Adrian Wander, Wendy A. Brown and C. Richard A. Catlow,
    Structure and stability of the (001) α-quartz surface,
    Phys. Chem. Chem. Phys. 9 (2007) 2146–2152 ( abstract )
  242. Andrew J. Robbins et al.,
    Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene,
    Phys. Chem. Chem. Phys. 9 (2007) 2389–2396 ( abstract )
  243. I. P. Swainson, M. G. Tucker, D. J. Wilson, B. Winkler, and V. Milman,
    Pressure Response of an Organic-Inorganic Perovskite: Methylammonium Lead Bromide,
    Chem. Mater. 19 (2007) 2401–2405 ( abstract )
  244. Katharine Page et al.,
    Local Atomic Ordering in BaTaO2N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory,
    Chem. Mater. 19 (2007) 4037–4042 ( abstract )
  245. Karen L. Stewart and Andrew A. Gewirth,
    Mechanism of Electrochemical Reduction of Hydrogen Peroxide on Copper in Acidic Sulfate Solutions,
    Langmuir 23 (2007) 9911–9918 ( abstract )
  246. Rachel Gueta, Amir Natan, Lia Addadi, Steve Weiner, Keith Refson, Leeor Kronik,
    Local Atomic Order and Infrared Spectra of Biogenic Calcite,
    Angewandte Chemie International Edition 46 (2007) 291–294 ( abstract )
  247. B.-T. Liou,
    Electronic and structural properties of zincblende AlxGa1-xN,
    Applied Physics A 86 (2007) 539–543 ( abstract )
  248. S. De Miranda Tomasio, T. R. Walsh,
    Atomistic modelling of the interaction between peptides and carbon nanotubes,
    Molecular Physics 105 (2007) 221–229 ( abstract )
  249. Irena Majerz,
    The strong OHO hydrogen bond. How much covalency?,
    Molecular Physics 105 (2007) 2305–2314 ( abstract )
  250. A. A. Skelton, T. R. Walsh,
    Interaction of liquid water with the rutile TiO2 (110) surface,
    Molecular Simulation 33 (2007) 379–389 ( abstract )
  251. S. Chaudhuri and J. T. Muckerman,
    Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes,
    Molecular Simulation 33 (2007) 919–924 ( abstract )
  252. Yanxiang Sun et al.,
    Self-assembly of three novel mixed-ligand coordination polymers: Formation of 2-D grids, 1-D chains and ladders and crystal band structure,
    Inorganica Chimica Acta 360 (2007) 2565–2572 ( abstract )
  253. Marc Blanchard, Maria Alfredsson, John Brodholt, Kate Wright and C. Richard A. Catlow,
    Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study,
    Geochimica et Cosmochimica Acta 71 (2007) 624–630 ( abstract )
  254. A. Friedrich et al.,
    High-pressure properties of diaspore, AlO(OH),
    Physics and Chemistry of Minerals 34 (2007) 145–157 ( abstract )
  255. Nicholas J. Ashley, Robin W. Grimes and Ken J. McClellan,
    Accommodation of non-stoichiometry in TiN1-x and ZrN1-x,
    Journal of Materials Science 42 (2007) 1884–1889 ( abstract )
  256. Alexander Chroneos, Nicholas J. Ashley, Kaajal H. Desai, John F. Maguire and R. W. Grimes,
    Optimized hydrogen positions for aluminium and iron containing hydroxide minerals,
    Journal of Materials Science 42 (2007) 2024–2029 ( abstract )
  257. A. Chroneos, R. W. Grimes and C. Tsamis,
    Atomic scale simulations of donor-vacancy pairs in germanium,
    Journal of Materials Science: Materials in Electronics 18 (2007) 763–768 ( abstract )
  258. H. F. Chappell and P. D. Bristowe,
    Density functional calculations of the properties of silicon-substituted hydroxyapatite,
    Journal of Materials Science: Materials in Medicine 18 (2007) 829–837 ( abstract )
  259. K. Tse and J. Robertson,
    Work function control at metal-oxide interfaces in CMOS,
    Materials Science in Semiconductor Processing 9 (2007) 964–968 ( abstract )
  260. B. Liu, J.Y. Wang, Y.C. Zhou, T. Liao and F.Z. Li,
    Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore,
    Acta Materialia 55 (2007) 2949–2957 ( abstract )
  261. J. He et al.,
    Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations,
    Acta Materialia 55 (2007) 4325–4337 ( abstract )
  262. J. Zhang, J.Y. Wang and Y.C. Zhou,
    Structure stability of Ti3AlC2 in Cu and microstructure evolution of Cu-Ti3AlC2 composites,
    Acta Materialia 55 (2007) 4381–4390 ( abstract )
  263. J.Y. Wang, Y.C. Zhou and Z.J. Lin,
    Mechanical properties and atomistic deformation mechanism of γ-Y2Si2O7 from first-principles investigations,
    Acta Materialia 55 (2007) 6019–6026 ( abstract )
  264. Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba and Hiromi Nakai,
    A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons,
    Acta Materialia 55 (2007) 6673–6680 ( abstract )
  265. J. Robertson, K. Xiong and P.W. Peacock,
    Electronic and atomic structure of Ge2Sb2Te5 phase change memory material,
    Thin Solid Films 515 (2007) 7538–7541 ( abstract )
  266. Derek S. Middlemiss, Mark Facchini, Carole A. Morrison and Chick C. Wilson,
    Small energy differences in molecular crystals: A first principles study of tautomerism and dynamics in benzoic acid derivatives,
    CrystEngComm 9 (2007) 777–785 ( abstract )
  267. Jian-Ping Zou et al.,
    Synthesis, crystal and band structures, and optical properties of a new mixed-framework mercury selenide diselenite, (Hg3Se2)(Se2O5),
    Dalton Transactions (2007) 4854–4858 ( abstract )
  268. Elaine A. M. Geary et al.,
    Influence of the R-substituents on the properties of [Ni(R2pipdt)(dmit)] complexes and crystal structure where R = CH2C6H5,
    Dalton Transactions (2007) 5453–5459 ( abstract )
  269. Andrew Parkin, Martin Adam, Richard I. Cooper, Derek S. Middlemiss, Chick C. Wilson,
    Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150 K; a theoretical and single-crystal X-ray diffraction study,
    Acta Crystallographica B 63 (2007) 303–308 ( abstract )
  270. Faruque M. Hossain, G.E. Murch, L. Sheppard and J. Nowotny,
    Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide,
    Solid State Ionics 178 (2007) 319–325 ( abstract )
  271. K. Tse and J. Robertson,
    Defects and their passivation in high K gate oxides,
    Microelectronic Engineering 84 (2007) 663–668 ( abstract )
  272. Mitsuaki Yano et al.,
    Polarization-induced two-dimensional electron gas at Zn1-xMgxO/ZnO heterointerface,
    Journal of Crystal Growth 301-302 (2007) 353–357 ( abstract )
  273. F. Ali Sahraoui, S. Zerroug, L. Louaia and D. Maouche,
    Effect of pressure on the structural and elastic properties of ZnS and MgS alloys in the B3 and B1 phases,
    Materials Letters 61 (2007) 1978–1981 ( abstract )
  274. Faruque M. Hossain, G.E. Murch, L. Sheppard and J. Nowotny,
    Reactivity of ideal and defected rutile TiO2 (110) surface with oxygen,
    Advances in Applied Ceramics 106(2007) 95–100 ( abstract )
  275. Daniele Mazza, Silvia Ronchetti and Alberto Costanzo,
    Atomistic simulations on mullite Al2(Al2+2xSi2-2x)O10-x in a variable range of composition,
    Journal of the European Ceramic Society 28(2007) 367–370 ( abstract )
  276. Wu Qing-Hua, Hu Qian-Ku, Luo Xiao-Guang, Yu Dong-Li, Li Dong-Chun and He Ju-Long,
    First-Principles Study of Structural and Electronic Properties of Layered B2CN Crystals,
    Chinese Phys. Lett. 24 (2007) 180–183 ( abstract )
  277. Guang Zheng, S. J. Clark, S. Brand and R. A. Abram,
    Non-Local Density Functional Description of Poly-Para-Phenylene Vinylene,
    Chinese Phys. Lett. 24 (2007) 807–810 ( abstract )
  278. Hong-Ling Cui, Wei Zhang, Yan Cheng and Xiang-Rong Chen,
    Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis,
    Chinese Phys. Lett. 24 (2007) 814–817 ( abstract )
  279. Zhang Xin-Yu et al.,
    Ab Initio Comparative Study of Zincblende and Wurtzite ZnO,
    Chinese Phys. Lett. 24 (2007) 1032–1034 ( abstract )
  280. Pang Chao et al.,
    Electronic Structures of Wurtzite GaN with Ga and N Vacancies,
    Chinese Phys. Lett. 24 (2007) 2048–2051 ( abstract )
  281. Liu Ting-Yu, Zhang Qi-Ren and Zhuang Song-Lin,
    First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [VPb2- –VO2+–VPb2-]2-,
    Chinese Phys. Lett. 24 (2007) 2361–2364 ( abstract )
  282. Wang Yan-Ju, Chang Jing, Tan Li-Na and Chen Xiang-Rong,
    Elastic Properties of Rutile TiO2 at High Temperature,
    Chinese Phys. Lett. 24 (2007) 2642–2645 ( abstract )
  283. Liu Yan-Hui et al.,
    Pressure Induced Metallization in the ε Phase of Solid Oxygen by ab initio Pseudopotential Plane-Wave Calculations,
    Chinese Phys. Lett. 24 (2007) 3203–3205 ( abstract )
  284. Ding Zong-Ling, Xing Huai-Zhong, Xu Sheng-Lan, Huang Yan and Chen Xiao-Shuang,
    First-Principles Study of Electronic Properties in PbS(-100) with Vacancy Defect,
    Chinese Phys. Lett. 24 (2007) 3218–3221 ( abstract )
  285. Lu Shuo, Shang Jia-Xiang and Zhang Yue,
    Influence of Interface Structure of Co/Cu (100) Superlattices on Electronic Structure and Giant Magnetoresistance,
    Chinese Phys. Lett. 24 (2007) 3229–3232 ( abstract )
  286. Xiao Yang, Yan Xiao-Hong and Ding Jian-Wen,
    Codoping of Potassium and Bromine in Carbon Nanotubes: A Density Functional Theory Study,
    Chinese Phys. Lett. 24 (2007) 3506–3508 ( abstract )
  287. Liu Zi-Jiang et al.,
    Thermoelasticity of CaO from first principles,
    Chinese Physics 16 (2007) 499–505 ( abstract )
  288. Zhang Zhi-Yong, Yun Jiang-Ni and Zhang Fu-Chun,
    Electronic structure and optical properties of In-doped SrTiO3 by density function theory,
    Chinese Physics 16 (2007) 2791–2797 ( abstract )
  289. Wang Yan-Ju, Tan Jia-Jin, Wang Yong-Liang and Chen Xiang-Rong,
    First-principles calculations of structural and thermodynamic properties of BeB2 compound,
    Chinese Physics 16 (2007) 3046–3051 ( abstract )
  290. Tan Li-Na, Hu Cui-E, Yu Bai-Ru and Chen Xiang-Rong,
    First-principles calculations of structure and high pressure phase transition in gallium nitride,
    Chinese Physics 16 (2007) 3772–3776 ( abstract )
  291. Wang Yong-Liang, Ai Qiong, Chen Xiang-Rong and Cai Ling-Cang,
    Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations,
    Chinese Physics 16 (2007) 3783–3789 ( abstract )
  292. Zhang Fang-Ying, You Jian-Qiang, Zeng Zhi and Zhong Guo-Hua,
    The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations,
    Chinese Physics 16 (2007) 3815–3819 ( abstract )
  293. D.W.Zhou, P.Peng, J S Liu,
    Energetics, electronic structure and structure stability of calcium alloying Mg17Al12 phase from a first-principle calculations,
    Materials Science Poland 25 (2007) 145–153 ( paper )
  294. D.W. Zhou, J.Zhan, P.Peng, J.S.Liu,
    Alloying effects on the energy and electronic structures of vanadium hydrides,
    Materials Science Poland 25 (2007) 947–956 ( paper )
  295. Dian-wu Zhou, Jin-shui Liu, Jian Zhang and Ping Peng,
    Structural stability of intermetallic compounds of Mg-Al-Ca alloy,
    Transactions of Nonferrous Metals Society of China 17 (2007) 250–256 ( abstract )
  296. B. Andriyevsky, W. Ciepluch-Trojanek, A. Patryn, N. Esser, C. Cobet, M. Romanyuk,
    Band structure and optical spectra of ferroelectric triglycine sulphate,
    Phase Transitions 80 (2007) 31–37 ( abstract )
  297. B.Andriyevsky, W.Ciepluch-Trojanek, A.Patryn,
    Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations),
    Condensed Matter Physics 10 (2007) 33–38 ( abstract , paper )
  298. B. Wen, J. J. Zhao, T. J. Li,
    Synthesis and crystal structure of n-diamond,
    International Materials Reviews 52 (2007) 131–151 ( abstract )
  299. Z. L. Ran, Y. J. Rao, H. Y. Deng, and X. Liao ,
    Miniature in-line photonic crystal fiber etalon fabricated by 157 nm laser micromachining,
    Optics Letters 32 (2007) 3071–3073 ( abstract )
  300. Bo-Ting Liou and Chieh-Wen Liu,
    Electronic and structural properties of zincblende AlxIn1-xN,
    Optics Communications 274 (2007) 361–365 ( abstract )
  301. T. Uesugi, Y. Inoue, Y. Takigawa, K. Higashi,
    First-Principles Calculations of Grain Boundary-Surface for Various Grain Boundaries with Different Energies in Aluminum,
    Materials Science Forum 551–552 (2007) 331–336 ( abstract )
  302. Eini Puhakka, Markus Riihimaki, Riitta L. Keiski,
    Molecular Modeling Approach on Fouling of the Plate Heat Exchanger: Titanium Hydroxyls, Silanols, and Sulphates on TiO2 Surfaces,
    Heat Transfer Engineering 28 (2007) 248–254 ( abstract )
  303. Giancarlo Cicero et al.,
    Study of the oxidative half-reaction catalyzed by a non-heme ferrous catalytic center by means of structural and computational methodologies,
    International Journal of Quantum Chemistry 107 (2007) 1514–1522 ( abstract )
  304. H. Esna du Plessis, Johan P.R. de Villiers, Gert J. Kruger,
    Re-determination of the crystal structure of κ-Fe5C2 Hagg carbide,
    Zeitschrift fur Kristallographie 222 (2007) 211–217 ( abstract )
  305. L. Zhang et al.,
    Electronic structure of CdTe probed by Cd and Te M4,5 X-ray emission spectra,
    Journal of Electron Spectroscopy and Related Phenomena 154 (2007) 48–52 ( abstract )
  306. David L. Bryce, Elijah B. Bultz,
    Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid-State NMR Spectroscopy and Plane Wave Pseudopotential Calculations,
    Chemistry - A European Journal 13 (2007) 4786–4796 ( abstract )
  307. Bettina V. Lotsch et al.,
    Unmasking Melon by a Complementary Approach Employing Electron Diffraction, Solid-State NMR Spectroscopy, and Theoretical Calculations - Structural Characterization of a Carbon Nitride Polymer,
    Chemistry - A European Journal 13 (2007) 4969–4980 ( abstract )
  308. Y.L. Liu, S.Q. Wang, H.Q. Ye,
    Shear deformation in TiAl: Atomic dynamic and Static Simulations,
    J. Mater. Res. 22 (2007) 1685–1689 ( abstract )
  309. Tetsuya Kako, Jinhua Ye,
    Comparison of photocatalytic activities of two kinds of lead magnesium niobate for decomposition of organic compounds under visible-light irradiation,
    J. Mater. Res. 22 (2007) 2590–2597 ( abstract )
  310. Jingyang Wang, Yanchun Zhou, Ting Liao, Zhijun Lin,
    Trend in crystal structure of layered ternary T-Al-C carbides (T = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, W, and Ta),
    J. Mater. Res. 22 (2007) 2685–2690 ( abstract )
  311. Z.J. Lin, L.F. He, M.S. Li, J.Y. Wang, Y.C. Zhou,
    Layered stacking characteristics of ternary zirconium aluminum carbides,
    J. Mater. Res. 22 (2007) 3058–3066 ( abstract )
  312. Hongbo Fu, Chengsi Pan, Liwu Zhang and Yongfa Zhu,
    Synthesis, characterization and photocatalytic properties of nanosized Bi2WO6, PbWO4 and ZnWO4 catalysts,
    Materials Research Bulletin 42 (2007) 696–706 ( abstract )
  313. Yoshiki Shimodaira, Hideki Kato, Hisayoshi Kobayashi and Akihiko Kudo,
    Investigations of Electronic Structures and Photocatalytic Activities under Visible Light Irradiation of Lead Molybdate Replaced with Chromium(VI),
    Bull. Chem. Soc. Jpn. 80 (2007) 885–893 ( abstract )
  314. J. Vanhellemont and E. Simoen,
    Brother Silicon, Sister Germanium,
    J. Electrochem. Soc. 154 (2007) H572–H583 ( abstract )
  315. T. Jaron, W. Grochala, R. Hoffmann,
    Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, YbIIBeH4 and Cs3YbIIIH6,
    Journal of Molecular Modeling 13 (2007) 769–774 ( abstract )
  316. Liu Tingyu, Shen Jianqi, Zhang Qiren and Zhuang Songlin,
    Studies on the origins of the absorption spectra in PbWO4 crystal,
    Journal of Luminescence 126 (2007) 239–244 ( abstract )
  317. Jun-ichi Tani and Hiroyasu Kido,
    Thermoelectric Properties of P-doped Mg2Si Semiconductors,
    Japanese Journal of Applied Physics 46 (2007) 3309–331 ( abstract )
  318. Jialin Yu, Zhitang Song, Bo Liu, Songlin Feng, and Bomy Chen,
    First-Principles Study of Equilibrium Properties and Electronic Structures of GeTe-Sb2Te3 Pseudobinary Crystalline Films,
    Japanese Journal of Applied Physics 46 (2007) 4215–4219 ( abstract )
  319. Hiroki Moriwake, Tsukasa Hirayama, Yuichi Ikuhara, and Isao Tanaka,
    First-Principles Calculation of Solution Energy of Alkaline-Earth Metal Elements to BaTiO3,
    Japanese Journal of Applied Physics 46 (2007) 7136–7140 ( abstract )
  320. S. Venkatachalam et al.,
    Structural studies on vacuum evaporated ZnSe/p-Si Schottky diodes,
    Materials Chemistry and Physics 103 (2007) 305–311 ( abstract )
  321. D. Maouche, F. Saad Saoud and L. Louail,
    Dependence of structural properties of ZnO on high pressure,
    Materials Chemistry and Physics 106 (2007) 11–15 ( abstract )
  322. Debnarayan Jana, Li-Chyong Chen, Chun Wei Chen, Surojit Chattopadhyay and Kuei-Hsien Chen,
    A first principles study of the optical properties of BxCy single wall nanotubes,
    Carbon 45 (2007) 1482–1491 ( abstract )
  323. S. P. Huang et al.,
    First-principles study: size-dependent optical properties for semiconducting silicon carbide nanotubes,
    Optics Express 15 (2007) 10947–10957 ( abstract )
  324. H. H. Farrell and C. D. Van Siclen,
    Binding energy, vapor pressure, and melting point of semiconductor nanoparticles,
    Journal of Vacuum Science & Technology B 25 (2007) 1441–1447 ( abstract )
  325. Xiaohong Yu, Hanhui Zhang, Yanning Cao, Zhen Wang,
    Crystal and band structure of a layered bismuth oxalate: (C3N2H12)[Bi(C2O4)2.5]&mimiddot;H2O,
    Journal of Coordination Chemistry 60 (2007) 2327–2334 ( abstract )
  326. Lina Xu et al.,
    DFT study on the structures and properties of 3-nitro-1,2,4-triazol-5-one crystals at high pressure,
    Journal of Molecular Graphics and Modelling 26 (2007) 415–419 ( abstract )
  327. Y. Iwazaki, K. Morito, T. Suzuki, H. Kishi, S. Tsuneyuki,
    Effects of Hydrogen on Electronic Structure of BaTiO3,
    Ferroelectrics 355 (2007) 108–112 ( abstract )
  328. L.F. Mao, Z.O. Wang, J.Y. Wang and C.Y. Zhu,
    The conduction band alignment of HfO2 caused by oxygen vacancies and its effects on the gate leakage current in MOS structures,
    European Physical Journal - Applied Physics 40 (2007) 59–63 ( abstract )
  329. D. Sentosa, X. Tang and S.J. Chua,
    InNxAs1-x band gap energy and band bowing coefficient calculation,
    European Physical Journal - Applied Physics 40 (2007) 247–251 ( abstract )
  330. L.F. Mao,
    Tunnelling currents through oxygen vacancies in ultrathin SiO2 layer,
    International Journal of Electronics 94 (2007) 985–994 ( abstract )
  331. Bai-Ru Yu, Zhao-Yi Zeng, Hua-Zhong Guo, Xiang-Rong Chen,
    Structural and Thermodynamic Properties of Wurtzitic Boron Nitride from First-Principle Calculations,
    Communications in Theoretical Physics 48 (2007) 925–929 ( abstract )
  332. Xiang-lan Xu, Wen-kai Chen, Bao-zhen Sun, Xia Wang and Chun-hai Lu,
    First-principles Periodic Density Functional Study of CO Adsorption on Spinel-type CuCr2O4 (100) Surface,
    Chinese Journal of Chemical Physics 20 (2007) 557–562 ( abstract )
  333. Robin K. Harris, Paul Hodgkinson, Chris J. Pickard, Jonathan R. Yates and Vadim Zorin,
    Chemical shift computations on a crystallographic basis: some reflections and comments,
    Magnetic Resonance in Chemistry 46 (2007) S174–S186 ( abstract )
  334. Masataka Nagaoka, Yusuke Ohta and Haruko Hitomi,
    Theoretical characterization of coordination space: Adsorption state and behavior of small molecules in nanochanneled metal-organic frameworks via electronic state theory, molecular mechanical and Monte Carlo simulation,
    Coordination Chemistry Reviews 251 (2007) 2522–2536 ( abstract )
  335. Lori Ann Polette-Niewold, Felicia S. Manciu, Brenda Torres, Manuel Alvarado Jr., Russell R. Chianelli,
    Organic/inorganic complex pigments: Ancient colors Maya Blue,
    Journal of Inorganic Biochemistry 101 (2007) 1958–1973 ( abstract )
  336. Masataka Nagaoka, Yusuke Ohta and Haruko Hitomi,
    Theoretical characterization of coordination space: Adsorption state and behavior of small molecules in nanochanneled metal-organic frameworks via electronic state theory, molecular mechanical and Monte Carlo simulation,
    Coordination Chemistry Reviews 251 (2007) 2522–2536 ( abstract )

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