BIOVIA Materials Studio

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CASTEP Scientific References - 2005

  1. Gábor Csányi, P. B. Littlewood, Andriy H. Nevidomskyy, Chris J. Pickard and B. D. Simons,
    The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds,
    Nature Physics 1 (2005) 42–45 ( abstract )
  2. Julong He, Erdong Wu, Huitian Wang, Riping Liu, and Yongjun Tian,
    Ionicities of Boron-Boron Bonds in B12 Icosahedra,
    Physical Review Letters 94 (2005) 015504 ( abstract )
  3. A. Rockenbauer et al.,
    Electron Delocalization and Dimerization in Solid C59N Doped C60 Fullerene,
    Physical Review Letters 94 (2005) 066603 ( abstract )
  4. Zhi-Pan Liu, Stephen J. Jenkins, and David A. King,
    Origin and Activity of Oxidized Gold in Water-Gas-Shift Catalysis,
    Physical Review Letters 94 (2005) 196102 ( abstract )
  5. S. Hofmann, G. Csányi, A. C. Ferrari, M. C. Payne, and J. Robertson,
    Surface Diffusion: The Low Activation Energy Path for Nanotube Growth,
    Physical Review Letters 95 (2005) 036101 ( abstract )
  6. R. Arenal, O. Stéphan, M. Kociak, D. Taverna, A. Loiseau, and C. Colliex,
    Electron Energy Loss Spectroscopy Measurement of the Optical Gaps on Individual Boron Nitride Single-Walled and Multiwalled Nanotubes,
    Physical Review Letters 95 (2005) 127601 ( abstract )
  7. Yu-Liang Mao, Xiao-Hong Yan and Yang Xiao,
    First-principles study of transition-metal-doped single-walled carbon nanotubes,
    Nanotechnology 16 (2005) 3092–3096 ( abstract )
  8. L. Zhang et al.,
    Chemical reactions at Cu/ZnS(001) and In/ZnS(001) heterojunctions: A comparison of photoelectron and S L 2,3 x-ray emission spectroscopy,
    Applied Physics Letters 86 (2005) 012108 ( abstract )
  9. Jorge Iniguez, Taner Yildirim,
    First-principles study of Ti-doped sodium alanate surfaces,
    Applied Physics Letters 86 (2005) 103109 ( abstract )
  10. W. Tian et al.,
    Hexagonal close-packed Ni nanostructures grown on the (001) surface of MgO,
    Applied Physics Letters 86 (2005) 131915 ( abstract )
  11. Xiaoping Yang and Jinming Dong,
    Ferromagnetism of an all-carbon composite composed of a carbon nanowire inside a single-walled carbon nanotube,
    Applied Physics Letters 86 (2005) 163105 ( abstract )
  12. K. Xiong, J. Robertson, M. C. Gibson and S. J. Clark,
    Defect energy levels in HfO2 high-dielectric-constant gate oxide,
    Applied Physics Letters 87 (2005) 183505 ( abstract )
  13. Jongwoo Choi, Ragesh Puthenkovilakam, and Jane P. Chang,
    Band structure and alignment of the AlN/SiC heterostructure,
    Applied Physics Letters 86 (2005) 192101 ( abstract )
  14. S. M. Aouadi, P. K. Shreeman, Q. Ge, J. Xu, S. R. Mishra,
    Correlation between interfacial electronic structure and mechanical properties of ZrN—Me (Me=Ag, Au, or Pd) nanocomposite films,
    Applied Physics Letters 87 (2005) 041902 ( abstract )
  15. Jeung Ku Kang et al.,
    A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases,
    Applied Physics Letters 87 (2005) 111904 ( abstract )
  16. W.-D. Cheng et al.,
    Band-gap control optical Kerr effect and light self-focusing of semiconducting materials Cd x Hg 1–x Ga2 S4 ,
    Applied Physics Letters 87 (2005) 141905 ( abstract )
  17. K. O. E. Henriksson, K. Nordlund, A. Krasheninnikov, and J. Keinonen,
    Difference in formation of hydrogen and helium clusters in tungsten,
    Applied Physics Letters 87 (2005) 163113 ( abstract )
  18. H. M. Jin and P. Wu,
    Decreasing the hydrogen desorption temperature of LiNH2 through doping: A first-principles study,
    Applied Physics Letters 87 (2005) 1819175 ( abstract )
  19. S. R. Giblin et al.,
    Observation of magnetic excitons in LaCoO3 ,
    Europhysics Letters 70 (2005) 677–683 ( abstract )
  20. S. Zhang, Q. Chen, and L.-M. Peng,
    Structure and formation of H2Ti3O7 nanotubes in an alkali environment,
    Physical Review B 71 (2005) 014104 ( abstract )
  21. Marcello Luppi and Stefano Ossicini,
    Ab initio study on oxidized silicon clusters and silicon nanocrystals embedded in SiO2 : Beyond the quantum confinement effect,
    Physical Review B 71 (2005) 035340 ( abstract )
  22. Joydeep Bhattacharjee and Umesh V. Waghmare,
    Geometric phases and Wannier functions of Bloch electrons in one dimension,
    Physical Review B 71 (2005) 045106 ( abstract )
  23. Faming Gao, Rui Xu, and Kuan Liu,
    Origin of hardness in nitride spinel materials,
    Physical Review B 71 (2005) 052103 ( abstract )
  24. Donncha Haverty, Syed A. M. Tofail, Kenneth T. Stanton, and James B. McMonagle,
    Structure and stability of hydroxyapatite: Density functional calculation and Rietveld analysis,
    Physical Review B 71 (2005) 094103 ( abstract )
  25. Jose Manuel Blanco et al.,
    Origin of contrast in STM images of oxygen on Pd(111) and its dependence on tip structure and tunneling parameters,
    Physical Review B 71 (2005) 113402 ( abstract )
  26. A. T. Anghel, D. J. Wales, S. J. Jenkins, and D. A. King,
    Pathways for dissociative methane chemisorption on Pt{110}-(1x2),
    Physical Review B 71 (2005) 113410 ( abstract )
  27. Jian Sun, Hui-Tian Wang, Julong He and Yongjun Tian,
    Ab initio investigations of optical properties of the high-pressure phases of ZnO,
    Physical Review B 71 (2005) 125132 ( abstract )
  28. Ming-Yu Kuo, Cheng-lung Chen, Hsiao-Ching Yang, Chih-Yu Hua, and Pouyan Shen,
    First-principles calculation of prevailing faces of α-PbO2 -type TiO2 ,
    Physical Review B 71 (2005) 125405 ( abstract )
  29. Giuliana Materzanini, Gian Franco Tantardini, Philip J. D. Lindan, and Peter Saalfrank,
    Water adsorption at metal surfaces: A first-principles study of the p(sqrt3 × sqrt3) R 30° H2 O bilayer on Ru(0001),
    Physical Review B 71 (2005) 155414 ( abstract )
  30. P. R. Tulip and S. J. Clark,
    Structural and electronic properties of L-amino acids,
    Physical Review B 71 (2005) 195117 ( abstract )
  31. A. A. Demkov, L. R. C. Fonseca, E. Verret, J. Tomfohr, and O. F. Sankey,
    Complex band structure and the band alignment problem at the Si—high-k dielectric interface,
    Physical Review B 71 (2005) 195306 ( abstract )
  32. Guo-min He,
    Ge adsorption on Pt(100) and Pt(111) surfaces: A density-functional study,
    Physical Review B 71 (2005) 195409 ( abstract )
  33. Y. Xiao, Z. M. Li, X. H. Yan, Y. Zhang, Y. L. Mao, and Y. R. Yang,
    Curvature effect on the radial breathing modes of single-walled carbon nanotubes,
    Physical Review B 71 (2005) 233405 ( abstract )
  34. L. Ehm, P. Dera, K. Knorr, B. Winkler, A. Krimmel,
    Crystal structure of the Chevrel phase SnMo6S8 at high pressure,
    Physical Review B 72 (2005) 014113 ( abstract )
  35. H. Y. Geng, M. H. F. Sluiter, and N. X. Chen,
    Order-disorder effects on the equation of state for fcc Ni-Al alloys,
    Physical Review B 72 (2005) 014204 ( abstract )
  36. Hui Pan, Yuanping Feng, and Jianyi Lin,
    Ab initio study of electronic and optical properties of multiwall carbon nanotube structures made up of a single rolled-up graphite sheet,
    Physical Review B 72 (2005) 085415 ( abstract )
  37. Sang Soo Han, Sung Hoon Lee, Jeung Ku Kang, and Hyuck Mo Lee,
    High coverage of hydrogen on a (10,0) single-walled boron nitride nanotube,
    Physical Review B 72 (2005) 113402 ( abstract )
  38. Georgios Kyriakou, Federico J. Williams, Mintcho S. Tikhov, Adrian Wander, and Richard M. Lambert,
    Structure and dynamics of gold atomic chains grown on Cu(110): Experiment and theory,
    Physical Review B 72 (2005) 121408 ( abstract )
  39. P. C. Snijders et al.,
    Ga-induced atom wire formation and passivation of stepped Si(112),
    Physical Review B 72 (2005) 125343 ( abstract )
  40. Y. Hoshino, Y. Matsubara, T. Nishimura, and Y. Kido,
    Atomic and electronic structures of an ultrathin Ni-deposited SiC(0001)-2×2 surface,
    Physical Review B 72 (2005) 235416 ( abstract )
  41. G. U. von Oertzen, W. M. Skinner, H. W. Nesbitt,
    Ab initio and x-ray photoemission spectroscopy study of the bulk and surface electronic structure of pyrite (100) with implications for reactivity,
    Physical Review B 72 (2005) 235427 ( abstract )
  42. Li-Gan Tien, Chuen-Horng Tsai, Feng-Yin Li, and Ming-Hsien Lee,
    Band-gap modification of defective carbon nanotubes under a transverse electric field,
    Physical Review B 72 (2005) 245417 ( abstract )
  43. Yongzai Tong et al.,
    The mechanism of linear and nonlinear optical effects in fluoride crystals,
    Journal of Applied Physics 98 (2005) 033504 ( abstract )
  44. Damian C. Swift et al.,
    Thermodynamically complete equations of state for nickel-titanium alloy,
    Journal of Applied Physics 98 (2005) 093512 ( abstract )
  45. Z. W. Chen, M. Y. Lv, and R. P. Liu,
    Stability and electronic structure of ordered Si 0.75 Ge 0.25 C alloy,
    Journal of Applied Physics 98 (2005) 096105 ( abstract )
  46. N. Juslin et al.,
    Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system,
    Journal of Applied Physics 98 (2005) 123520 ( abstract )
  47. V Timon, S Brand, S J Clark and R A Abram,
    Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN(0001) surface,
    J. Phys. Condens. Matter 17 (2005) 17–26 ( abstract )
  48. Marilena Carbone and Karin Larsson,
    Methanol adsorption on the Si(100)-2 × 1 surface: a first-principles calculation,
    J. Phys. Condens. Matter 17 (2005) 1289–1300 ( abstract )
  49. Lin Jia, Jiang Shen and Nan-Xian Chen,
    Atomistic simulation for the phase stability and site preference of R3(Fe,T)29(R = Nd,Gd,Y; T = Ta,W),
    J. Phys.: Condens. Matter 17 (2005) 1351–1362 ( abstract )
  50. V Milman, B Winkler and M I J Probert,
    Stiffness and thermal expansion of ZrB2 : an ab initio study,
    J. Phys.: Condens. Matter 17 (2005) 2233–2241 ( abstract )
  51. H. S. Domingos,
    Stability and properties of the cluster assembled solid phases of X8C12 and YX7C12 ,
    J. Phys. Condens. Matter 17 (2005) 2571–2584 ( abstract )
  52. Xiaoguang Liu, Xiaowei Wang, Jingyang Wang and Hongyan Zhang,
    First-principles investigation of Mg segregation at Σ = 11(113) grain boundaries in Al,
    J. Phys.: Condens. Matter 17 (2005) 4301–4308 ( abstract )
  53. L M Liu, S Q Wang and H Q Ye,
    First-principles study of the effect of hydrogen on the metal-ceramic interface,
    J. Phys.: Condens. Matter 17 (2005) 5335–5348 ( abstract )
  54. L C Tang, J Y Huang, C S Chang, M H Lee and L Q Liu,
    New infrared nonlinear optical crystal CsGeBr3 : synthesis, structure and powder second-harmonic generation properties,
    J. Phys.: Condens. Matter 17 (2005) 7275–7286 ( abstract )
  55. Jonathan A Ball et al.,
    Predicting lattice parameter as a function of cation disorder in MgAl2O4 spinel,
    J. Phys.: Condens. Matter 17 (2005) 7621–7631 ( abstract )
  56. Abhijit Chatterjee, Syuichi Niwa, Fujio Mizukami,
    Structure and property correlation for Ag deposition on α-Al2 O3 —a first principle study,
    Journal of Molecular Graphics and Modelling 23 (2005) 447–456 ( abstract )
  57. Xiao Li and Andrew A. Gewirth,
    Oxygen Electroreduction through a Superoxide Intermediate on Bi-Modified Au Surfaces,
    J. Am. Chem. Soc. 127 (2005) 5252–5260 ( abstract )
  58. S. Roger Qiu et al.,
    Modulation of Calcium Oxalate Monohydrate Crystallization by Citrate through Selective Binding to Atomic Steps,
    J. Am. Chem. Soc. 127 (2005) 9036–9044 ( abstract )
  59. Jonathan R. Yates et al.,
    An Investigation of Weak CH...O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopye,
    J. Am. Chem. Soc. 127 (2005) 10216–102203 ( abstract )
  60. M. S. Mizielinski, D. M. Bird, M. Persson, S. Holloway,
    Electronic nonadiabatic effects in the adsorption of hydrogen atoms on metals,
    Journal of Chemical Physics 122 (2005) 084710 ( abstract )
  61. Xianqin Wang, Jonathan C. Hanson, José A. Rodriguez, Carolina Belver, Marcos Fernández-García,
    The structural and electronic properties of nanostructured Ce 1– x y Zr x Tb y O2 ternary oxides: Unusual concentration of Tb 3+ and metal<-->oxygen<-->metal interactions,
    Journal of Chemical Physics 122 (2005) 154711 ( abstract )
  62. Yoichi Yamaguchi,
    Effects of fluorination on electronic and excited states of fused zinc oligoporphyrins,
    Journal of Chemical Physics 122 (2005) 184702 ( abstract )
  63. S. Patchkovskii, R. T. Strong, C. J. Pickard, Sun Un,
    Gauge invariance of the spin-other-orbit contribution to the g-tensors of electron paramagnetic resonance,
    Journal of Chemical Physics 122 (2005) 214101 ( abstract )
  64. H. Y. Geng, M. H. F. Sluiter, N. X. Chen,
    Cluster expansion of electronic excitations: Application to fcc Ni–Al alloys,
    Journal of Chemical Physics 122 (2005) 214706 ( abstract )
  65. Guang Zheng, S. J. Clark, P. R. Tulip, S. Brand, and R. A. Abram,
    Ab initio dynamics study of poly-para-phenylene vinylene,
    Journal of Chemical Physics 123 (2005) 024904 ( abstract )
  66. Sang Soo Han, Jeung Ku Kang, Hyuck Mo Lee, Adri C. T. van Duin and William A. Goddard III,
    The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF HBN development,
    Journal of Chemical Physics 123 (2005) 114703 ( abstract )
  67. Vincent Cocula, Chris J. Pickard, Emily A. Carter,
    Ultrasoft spin-dependent pseudopotentials,
    Journal of Chemical Physics 123 (2005) 214101 ( abstract )
  68. Changki Kim and Stephen P. Kelty,
    Near-edge electronic structure in NbS2 ,
    Journal of Chemical Physics 123 (2005) 244705 ( abstract )
  69. Sam Cheung, Wei-Qiao Deng, Adri C. T. van Duin, and William A. Goddard III,
    ReaxFF MgH Reactive Force Field for Magnesium Hydride Systems,
    J. Phys. Chem. A 109 (2005) 851–859 ( abstract )
  70. Sang Soo Han, Adri C. T. van Duin, William A. Goddard III, and Hyuck Mo Lee,
    Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF,
    J. Phys. Chem. A 109 (2005) 4575–4582 ( abstract )
  71. Dong-Bo Cao, Fu-Qiang Zhang, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Density Functional Theory Study of Hydrogen Adsorption on Fe5C2 (001), Fe5C2 (110), and Fe5C2 (100),
    J. Phys. Chem. B 109 (2005) 833–844 ( abstract )
  72. Ryan Chatten, Alan V. Chadwick, Aline Rougier, and Philip J. D. Lindan,
    The Oxygen Vacancy in Crystal Phases of WO3 ,
    J. Phys. Chem. B 109 (2005) 3146–3156 ( abstract )
  73. Li-Qiong Wang, Kim F. Ferris, Samina Azad, and Mark H. Engelhard,
    Adsorption and Reaction of Methanol on Stoichiometric and Defective SrTiO3 (100) Surfaces,
    J. Phys. Chem. B 109 (2005) 4507–4513 ( abstract )
  74. Ping Liu, José A. Rodriguez, Takeshi Asakura, João Gomes, and Kenichi Nakamura,
    Desulfurization Reactions on Ni2 P(001) and α-Mo2 C(001) Surfaces: Complex Role of P and C Sites,
    J. Phys. Chem. B 109 (2005) 4575–4583 ( abstract )
  75. M. Fernández-García, A. Martínez-Arias, A. Fuerte, and J. C. Conesa,
    Nanostructured Ti-W Mixed-Metal Oxides: Structural and Electronic Properties,
    J. Phys. Chem. B 109 (2005) 6075–60833 ( abstract )
  76. Santanu Chaudhuri and James T Muckerman,
    First-Principles Study of Ti-Catalyzed Hydrogen Chemisorption on an Al Surface: A Critical First Step for Reversible Hydrogen Storage in NaAlH4 ,
    J. Phys. Chem. B 109 (2005) 6952–6957 ( abstract )
  77. Abhijit Chatterjee, Takeo Ebina, and Fujio Mizukami,
    Effects of Water on the Structure and Bonding of Resorcinol in the Interlayer of Montmorillonite Nanocomposite: A Periodic First Principle Study,
    J. Phys. Chem. B 109 (2005) 7306–7313 ( abstract )
  78. Issei Tsuji, Hideki Kato, Hisayoshi Kobayashi, and Akihiko Kudo,
    Photocatalytic H2 Evolution under Visible-Light Irradiation over Band-Structure-Controlled (CuIn)xZn2(1-x)S2 Solid Solutions,
    J. Phys. Chem. B 109 (2005) 7323–7329 ( abstract )
  79. Ming-Yu Kuo, Cheng-Lung Chen, Chih-Yu Hua, Hsiao-Ching Yang, and Pouyan Shen,
    Density Functional Theory Calculations of Dense TiO2 Polymorphs: Implication for Visible-Light-Responsive Photocatalysts,
    J. Phys. Chem. B 109 (2005) 8693–8700 ( abstract )
  80. Peter Broqvist, Itai Panas, and Henrik Grönbeck,
    Toward a Realistic Description of NO x Storage in BaO: The Aspect of BaCO3 ,
    J. Phys. Chem. B 109 (2005) 9613–9621 ( abstract )
  81. Karin Larsson and Juergen Ristein,
    Diamond Surface Conductivity under Atmospheric Conditions: Theoretical Approach,
    J. Phys. Chem. B 109 (2005) 10304–10311 ( abstract )
  82. Wa'el A. Abdallah and Alan E. Nelson,
    Density Functional Theory Study of Pyrrole Adsorption on Mo(110)),
    J. Phys. Chem. B 109 (2005) 10863–10870 ( abstract )
  83. Dong-Bo Cao, Fu-Qiang Zhang, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,
    Structures and Energies of Coadsorbed CO and H2 on Fe5C2 (001), Fe5C2 (110), and Fe5C2 (100),
    J. Phys. Chem. B 109 (2005) 10922–10935 ( abstract )
  84. Luis G. Rosa, I. N. Yakovkin, and P. A. Dowben,
    H/D Isotopic Exchange in Water Interactions with the Ferroelectric Copolymer: Poly(vinylidene fluoride-trifluoroethylene) (70%:30%),
    J. Phys. Chem. B 109 (2005) 14189–14197 ( abstract )
  85. C. Reza-San Germán, P. Santiago, J. A. Ascencio, U. Pal, M. Pérez-Alvarez, L. Rendón, and D. Mendoza,
    Graphite-Incorporated MoS2 Nanotubes: A New Coaxial Binary System,
    J. Phys. Chem. B 109 (2005) 17488–17495 ( abstract )
  86. Marc Blanchard, Maria Alfredsson, John Brodholt, G. David Price, Kate Wright, and C. Richard A. Catlow,
    Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite,
    J. Phys. Chem. B 109 (2005) 22067–22073 ( abstract )
  87. C.W. Chen, C.C. Huang, Y.Y. Lin, L.C. Chen, K.H. Chen,
    The affinity of Si-N and Si-C bonding in amorphous silicon carbon nitride (a-SiCN) thin film,
    Diamond & Related Materials 14 (2005) 1126–1130 ( abstract )
  88. Robin K. Harris et al.,
    Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates,
    Organic Process Research & Development 9 (2005) 902–910 ( abstract )
  89. Arndt Jenichen, Cornelia Engler, Gunnar Leibiger, Volker Gottschalch,
    Growth and annealing of GaInAsN: density-functional calculations on the reactions of surface and bulk structures,
    Surface Science 574 (2005) 144–152 ( abstract )
  90. Zhaohui Zhang, Koji Sumitomo,
    Boronizing structures of Si(113) surfaces,
    Surface Science 576 (2005) 83–88 ( abstract )
  91. Sheng-Guang Wang et al.,
    Formation of oxygen vacancies on the TiO2 (110) surfaces,
    Surface Science 577 (2005) 69–76 ( abstract )
  92. Matti A. Mäki-Jaskari, Tapio T. Rantala, V.V. Golovanov,
    Computational study of charge accumulation at SnO2 (110) surface,
    Surface Science 577 (2005) 127–138 ( abstract )
  93. Sabyasachi Khatua, Zhi-Pan Liu, David A. King,
    NO restructuring of surface Ir and bond formation to preadsorbed O on Ir{100} at 95 K,
    Surface Science 584 (2005) 214–224 ( abstract )
  94. R. Meyer et al.,
    CO adsorption and thermal stability of Pd deposited on a thin FeO(111) film,
    Surface Science 586 (2005) 174–182 ( abstract )
  95. Y.P. Tan, S. Khatua, S.J. Jenkins, J.-Q. Yu, J.B. Spencer and D.A. King,
    Catalyst-induced changes in a substituted aromatic: A combined approach via experiment and theory,
    Surface Science 587 (2005) 173–183 ( abstract )
  96. T. Nishimura, J. Takeda, Y. Asami, Y. Hoshino, Y. Kido,
    Initial growth processes of ultra-thin Ni-layers on Si(111) and electronic structure of epitaxially grown NiSi2 ,
    Surface Science 588 (2005) 71–82 ( abstract )
  97. Xueying Zhao, P. Liu, J. Hrbek, J.A. Rodriguez, M. Pérez,
    The chemisorption of SO2 on the Cu/Au(111) surface: Interplay between ensemble and electronic effects,
    Surface Science 592 (2005) 25–362 ( abstract )
  98. Yoshiyasu Matsumoto, Kazuya Watanabe, Noriaki Takagi,
    Excitation mechanism and ultrafast vibrational wavepacket dynamics of alkali-metal atoms on Pt(111),
    Surface Science 593 (2005) 110–115 ( abstract )
  99. Ivan Ermanoski, Changki Kim, Stephen P. Kelty, Theodore E. Madey,
    Atomic structure of O/Ir(210) nanofacets,
    Surface Science 596 (2005) 89–97 ( abstract )
  100. D.E. Starr et al.,
    Preparation and characterization of well-ordered, thin niobia films on a metal substrate,
    Surface Science 599 (2005) 14–26 ( abstract )
  101. Shuo Wang Yang, Kian Ping Loh, Ping Wu,
    Ab initio studies of hydrogen and oxygen chemisorptions on the cubic BN(111) surface,
    Surface Science 599 (2005) 128–140 ( abstract )
  102. B. Minisini, F. Tsobnang,
    Ab initio comparative study of montmorillonite structural models,
    Applied Surface Science 242 (2005) 21–28 ( abstract )
  103. C.B. Samantaray, H. Sim, H. Hwang,
    First-principles study of electronic structure and electron energy-loss-spectroscopy (EELS) of transition-metal aluminates as high-k gate dielectrics,
    Applied Surface Science 242 (2005) 121–128 ( abstract )
  104. C.B. Samantaray, H. Sim, H. Hwang,
    First-principles study of electronic structure and optical properties of barium strontium titanates (Ba x Sr 1–x TiO3 ),
    Applied Surface Science 250 (2005) 146–151 ( abstract )
  105. Johanna Rosén, Jochen M. Schneider, Karin Larsson,
    Ab initio studies of adsorption and migration surface processes on an α-Al2 O3 surface,
    Solid State Communications 135 (2005) 90–94 ( abstract )
  106. Laura López-de-la-Torre, Björn Winkler, Jürgen Schreuer, Karsten Knorr, Miguel Avalos-Borja,
    Elastic properties of tantalum carbide (TaC),
    Solid State Communications 135 (2005) 245–250 ( abstract )
  107. Johanna Rosén, Jochen M. Schneider, Karin Larsson,
    Ab initio molecular dynamics study of ion-surface interactions,
    Solid State Communications 135 (2005) 333–336 ( abstract )
  108. Liu Tingyu, Shen Jianqi, Zhang Qiren,
    First-principles study on the electronic structures and absorption spectra for the PbWO4 crystal with lead vacancy,
    Solid State Communications 135 (2005) 382–385 ( abstract )
  109. M.Y. Lv, Z.W. Chen, R.P. Liu, W.K. Wang,
    Ab initio study of pressure-induced phase transitions in the ordered Si 50 Ge 50 alloy,
    Solid State Communications 135 (2005) 749–752 ( abstract )
  110. Lai-Yu Lu, Xiang-Rong Chen, Yan Cheng, Jian-Zhou Zhao,
    Transition phase and thermodynamic properties of GaN via first-principles calculations,
    Solid State Communications 136 (2005) 152–156 ( abstract )
  111. Yi Zhijun, Liu Tingyu, Zhang Qiren, Sun Yuanyuan,
    First-principles study on the electronic structures and absorption spectra for Th 4+ : PbWO4 crystal,
    Solid State Communications 136 (2005) 550–553 ( abstract )
  112. Tingyu Liu, Qiren Zhang, Songlin Zhuang,
    Study on the electronic structures and absorption spectra for the PbWO4 crystal with the defect [V 2+ O –V 2− Pb –V 2+ O ] 2+ ,
    Physics Letters A 343 (2005) 238–242 ( abstract )
  113. Yang Li, Yang Liu, Ning Chen, Guohui Cao, Zhaosheng Feng, Joseph H. Ross Jr.,
    Vacancy and copper-doping effect on superconductivity for clathrate materials,
    Physics Letters A 345 (2005) 398–408 ( abstract )
  114. Yoichi Yamaguchi, Kenji Tabata, Tatsuaki Yashima,
    First-principles calculations on the surface electronic and reactive properties of M/SnO2 (M=Ge, Mn) (110),
    Journal of Molecular Structure: THEOCHEM 714 (2005) 221–233 ( abstract )
  115. Jing Lu et al.,
    Structural evolution of [2+1] cycloaddition derivatives of single-wall carbon nanotubes: From open structure to closed three-membered ring structure with increasing tube diameter,
    Journal of Molecular Structure: THEOCHEM 725 (2005) 255–257 ( abstract )
  116. Wei Song, Ming Ni, Jing Lu, Zhengxiang Gao, Shigeru Nagase, Dapeng Yu, Hengqiang Ye, Xinwei Zhang,
    Encapsulations of La@C 82 and La2 @C 80 inside single-walled boron nitride nanotubes,
    Journal of Molecular Structure: THEOCHEM 730 (2005) 121–124 ( abstract )
  117. Mingyong Sun, Alan E. Nelson, John Adjaye,
    Adsorption and dissociation of H2 and H2 S on MoS2 and NiMoS catalysts,
    Catalysis Today 105 (2005) 36–43 ( abstract )
  118. Guang Xiong et al.,
    Effect of titanium substitution on the structure of VSbO4 catalysts for propane ammoxidation,
    Journal of Catalysis 230 (2005) 317–326 ( abstract )
  119. Xenophon Krokidis, Jan W. Andzelm, Niranjan Govind, V. Milman,
    Quantum technology in catalysis,
    Applied Catalysis A: General 280 (2005) 105–113 ( abstract )
  120. G. Shao,
    Prediction of structural stabilities of transition-metal disilicide alloys by the density functional theory,
    Acta Materialia 53 (2005) 3729–3737 ( abstract )
  121. Aiwu Zhu, E.A. Starke Jr., G.J. Shiflet,
    An FP-CVM calculation of pre-precipitation clustering in Al–Cu–Mg–Ag alloys,
    Scripta Materialia 53 (2005) 35–40 ( abstract )
  122. D. Quigley, M.I.J. Probert,
    Constant pressure Langevin dynamics: theory and application,
    Computer Physics Communications 169 (2005) 322–325 ( abstract )
  123. J.F. Wan, J.N. Wang,
    Structure dependence of optical spectra of ferromagnetic Heusler alloy Ni–Mn–Ga,
    Physica B 355 (2005) 172–175 ( abstract )
  124. Yingyuan Teng et al.,
    Electronic structure, lattice constant, optical and mechanical properties for NaCl-structured Ti-Al-N by density functional theory,
    Physica B 358 (2005) 77–85 ( abstract )
  125. Z.M. Liu, T.Cui, Z. He, W.J. He, C.B. Chen, G.T. Zou, G.H. Lu,
    Band structure of a lithium doped hydrogen system,
    Physica B 362 (2005) 136–144 ( abstract )
  126. Bohdan Andriyevsky, Wioleta Ciepluch-Trojanek, Mykola Romanyuk, Aleksy Patryna, Marcin Jaskólski,
    Band structure and optical properties of diglycine nitrate crystal,
    Physica B 364 (2005) 78–84 ( abstract )
  127. Jun-ichi Tani, Hiroyasu Kido,
    Thermoelectric properties of Bi-doped Mg2 Si semiconductors,
    Physica B 364 (2005) 218–224 ( abstract )
  128. B. Andriyevsky, V. Kapustianyk, W. Ciepluch-Trojanek, A. Batiuk,
    Band structure and optical electron spectra of (TrMA)CoCl3 ·2H2 O crystal,
    Physica B 367 (2005) 216–222 ( abstract )
  129. Lai-Yu Lu, Yan Cheng, Xiang-Rong Chen, Jun Zhu,
    Thermodynamic properties of MgO under high pressure from first-principles calculations,
    Physica B 370 (2005) 236–242 ( abstract )
  130. Masayuki Tsuda et al.,
    Electrode performance of layered LiNi 0.5 Ti 0.5 O2 prepared by ion exchange,
    Journal of Power Sources 144 (2005) 183–190 ( abstract )
  131. Takenobu Suzuki, Ganapathy Senthil Murugan, Yasutake Ohishi,
    Spectroscopic properties of a novel near-infrared tunable laser material Ni : MgGa2 O4 ,
    Journal of Luminescence 113 (2005) 265–270 ( abstract )
  132. D.R. Wiff, W.V. Lampert, C.J. Eiting, G.Y. McDaniel, K.M. Glassford,
    Modeling rhenium metallization of a silicon-rich (0 0 1) 6H-SiC surface,
    Materials Science in Semiconductor Processing 8 (2005) 497–501 ( abstract )
  133. Tao Wang, Hi-Deok Lee, Soon-Young Oh, Yong-Jin Kim, Won-Jae Lee,
    Ab initio study of the elastic properties of TiSi2 ,
    Materials Science in Semiconductor Processing 8 (2005) 540–544 ( abstract )
  134. V. Golovanov et al.,
    Experimental and theoretical studies of indium oxide gas sensors fabricated by spray pyrolysis,
    Sensors and Actuators B 106 (2005) 563–571 ( abstract )
  135. Bo-Ting Liou, Cheng-Yang Lin, Sheng-Horng Yen, Yen-Kuang Kuo,
    First-principles calculation for bowing parameter of wurtzite In x Ga 1–x N,
    Optics Communications 249 (2005) 217–223 ( abstract )
  136. Jing Lu et al.,
    Adsorption configuration of NH3 on single-wall carbon nanotubes,
    Chemical Physics Letters 405 (2005) 90–92 ( abstract )
  137. X.Y. Meng, Z.Z. Wang and Chuangtian Chen,
    Mechanism of the electro-optic effect in BaTiO3
    Chemical Physics Letters 411 (2005) 357–360 ( abstract )
  138. Wei Song, Ming Ni, Jing Lu, Zhengxiang Gao, Shigeru Nagase, Dapeng Yu, Hengqiang Ye, Xinwei Zhang,
    Electronic structures of semiconducting double-walled carbon nanotubes: Important effect of interlay interaction,
    Chemical Physics Letters 414 (2005) 429–433 ( abstract )
  139. Xiao-Juan Liu, Zhi-Jian Wu, Xian-Feng Hao, Hong-Ping Xiang, Jian Meng,
    First-principles comparative study of the pressure-induced phase transition of NaSbO3 and NaBiO3 ,
    Chemical Physics Letters 416 (2005) 7–13 ( abstract )
  140. Chunsheng Shi, Masahito Yoshino, Masahiko Morinaga,
    First-principles study of protonic conduction in In-doped AZrO3 (A=Ca, Sr, Ba),
    Solid State Ionics 176 (2005) 1091–1096 ( abstract )
  141. Y. Imai, A. Watanabe,
    Consideration of the validity of the 14 valence electron rule for semiconducting chimney-ladder phase compounds,
    Intermetallics 13 (2005) 233–241 ( abstract )
  142. Huibin Xu, Shengkai Gong, Yue Zhang, Chunxia Zhang,
    Experimental and computational study on hot fatigue process of thermal barrier coatings by EB-PVD,
    Intermetallics 13 (2005) 315–322 ( abstract )
  143. D.-G. Chen, W.-D. Cheng, D.-S. Wu, H. Zhang, Y.-C. Zhang, Y.-J. Gong, Z.-G. Kan,
    Syntheses, band structures and optical properties of Zn3B2O6 and KZn4B3O9 ,
    Solid State Sciences 7 (2005) 179–188 ( abstract )
  144. Monique Tillard, Claude Belin, Laurent Spina, Yong Zhong Jia,
    Phase stabilities, electronic and electrochemical properties of compounds in the Li-Al-Si system,
    Solid State Sciences 7 (2005) 1125–1134 ( abstract )
  145. L. Louail, D. Maouche, A. Roumili, A. Hachemi,
    Pressure effect on elastic constants of some transition metals,
    Materials Chemistry and Physics 91 (2005) 17–20 ( abstract )
  146. T. Wanga, Y.B. Daib, S.K. Ouyanga, H.S. Shena, Q.K. Wanga, J.S. Wu,
    Investigation of vacancy in C54 TiSi2 using ab initio method,
    Materials Letters 59 (2005) 885–888 ( abstract )
  147. Y. Imai, A. Watanabe, Y. Amagai, A. Yamamoto,
    Electronic densities of states of several intermetallic compounds with large coordination numbers calculated within the framework of band theory,
    Journal of Alloys and Compounds 389 (2005) 220–228 ( abstract )
  148. Masayoshi Uno, Atsuko Kosuga, Mihoko Okui, Kentarou Horisaka, Shinsuke Yamanaka,
    Photoelectrochemical study of lanthanide titanium oxides, Ln2Ti2O7 (Ln = La, Sm, and Gd),
    Journal of Alloys and Compounds 400 (2005) 270–279 ( abstract )
  149. M. Yoshino, K. Komiya, Y. Takahashi, Y. Shinzato, H. Yukawa, M. Morinaga,
    Nature of the chemical bond in complex hydrides, NaAlH4 , LiAlH4 , LiBH4 and LiNH2 ,
    Journal of Alloys and Compounds 404-406 (2005) 185–190 ( abstract )
  150. I. Lado-Touriño, F. Tsobnang,
    O interstitial energetics in Ti from ab initio calculations,
    Computational Materials Science 32 (2005) 13–19 ( abstract )
  151. Hisako Sato, Kanta Ono, Cliff T. Johnston and Akihiko Yamagishi,
    First-principles studies on the elastic constants of a 1:1 layered kaolinite mineral,
    American Mineralogist 90 (2005) 1824–1826 ( abstract )
  152. M. Alfredsson, J. P. Brodholt, D. P. Dobson, A. R. Oganov, C. R. A. Catlow, S. C. Parker, G. D. Price,
    Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite,
    Phys Chem Minerals 31 (2005) 671–682 ( abstract )
  153. G. U. von Oertzen, R. T. Jones, A. R. Gerson,
    Electronic and optical properties of Fe, Zn and Pb sulfides,
    Phys Chem Minerals 32 (2005) 255–268 ( abstract )
  154. Ute Hantsch et al.,
    Theoretical investigation of moganite,
    Eur. J. Mineral. 17 (2005) 21–30 ( abstract )
  155. B. Lukic et al.,
    Elastic modulus of multi-walled carbon nanotubes produced by catalytic chemical vapour deposition,
    Appl. Phys. A 80 (2005) 695–700 ( abstract )
  156. B.-T. Liou, S.-H. Yen, Y.-K. Kuo,
    Vegard's law deviation in band gap and bowing parameter of Al x In 1–x N,
    Appl. Phys. A 81 (2005) 651–655 ( abstract )
  157. C. Chen, Z. Lin, Z. Wang,
    The development of new borate-based UV nonlinear optical crystals,
    Appl. Phys. B 80 (2005) 1–25 ( abstract )
  158. J. von Pezold, P. D. Bristowe,
    Atomic structure and electronic properties of the GaN/ZnO (0001) interface,
    Journal of Materials Science 40 (2005) 3051–3057 ( abstract )
  159. S. M. Aouadi et al.,
    Electronic and optical properties of Ta 1–x Zr x N films: Experimental and ab initio studies,
    Journal of Vacuum Science & Technology A 23 (2005) 705–712 ( abstract )
  160. Zhi Gen Yu, Hao Gong, and Ping Wu,
    Dopant Sources Choice for Formation of p-Type ZnO: Phosphorus Compound Sources,
    Chem. Mater. 17 (2005) 852–855 ( abstract )
  161. Zhen Zhou et al.,
    Do Composite Single-Walled Nanotubes Have Enhanced Capability for Lithium Storage?,
    Chem. Mater. 17 (2005) 992–1000 ( abstract )
  162. Shankar Krishnan et al.,
    Structure of Normal and Supercooled Liquid Aluminum Oxide,
    Chem. Mater. 17 (2005) 2662–2666 ( abstract )
  163. Defa Wang, Zhigang Zou, and Jinhua Ye,
    Photocatalytic Water Splitting with the Cr-Doped Ba2In2O5/In2O3 Composite Oxide Semiconductors,
    Chem. Mater. 17 (2005) 3255–3261 ( abstract )
  164. Sarah S. Staniland et al.,
    [BDTA]2[Cu(mnt)2]: An Almost Perfect One-Dimensional Magnetic Material,
    Inorganic Chemistry 44 (2005) 546–551 ( abstract )
  165. Huai-Yu Wang, Feng-Ai Zhao, Nan-Xian Chen and Gang Liu,
    Theoretical investigation on the phase stability of Nd2Fe14B and site preference of V, Cr, Mn, Zr and Nb,
    Journal of Magnetism and Magnetic Materials 295 (2005) 219–229 ( abstract )
  166. Jin Cai, Xiaoyan Hu and Nanxian Chen,
    Multiple lattice inversion approach to interatomic potentials for compound semiconductors,
    Journal of Physics and Chemistry of Solids 66 (2005) 1256–1263 ( abstract )
  167. Tsuyoshi Maeda and Takahiro Wada,
    First-principles calculation of defect formation energy in chalcopyrite-type CuInSe2 , CuGaSe2 and CuAlSe2 ,
    Journal of Physics and Chemistry of Solids 66 (2005) 1924–1927 ( abstract )
  168. C.B. Samantaray, Hyunjun Sim and Hyunsang Hwang,
    The electronic structures and optical properties of BaTiO3 and SrTiO3 using first-principles calculations,
    Microelectronics Journal 36 (2005) 725–7283 ( abstract )
  169. Jorge Gonzalez, R. Nandini Devi, David P. Tunstall, Paul A. Cox, Paul A. Wright,
    Deuterium NMR studies of framework and guest mobility in the metal-organic framework compound MOF-5, Zn4O(O2CC6H4CO2)3 ,
    Microporous and Mesoporous Materials 84 (2005) 97–104 ( abstract )
  170. J. Robertson,
    Interfaces and defects of high-K oxides on silicon,
    Solid-State Electronics 49 (2005) 283–293 ( abstract )
  171. Di Li, Naoki Ohashi, Shunichi Hishita, Taras Kolodiazhnyi, Hajime Haneda,
    Origin of visible-light-driven photocatalysis: A comparative study on N/F-doped and N-F-codoped TiO2 powders by means of experimental characterizations and theoretical calculations,
    Journal of Solid State Chemistry 178 (2005) 3293–3302 ( abstract )
  172. M. Sniechowski et al.,
    Force field based molecular dynamics simulations in highly conducting compounds of poly(aniline). A comparison with quasi-elastic neutron scattering measurements,
    Chemical Physics 317 (2005) 289–297 ( abstract )
  173. Monique Tillard, Claude Belin, Laurent Spina and Yong Zhong Jia,
    Two cubic polymorphs of AlGeLi,
    Acta Crystallographica C 61 (2005) i51–i53 ( abstract )
  174. Stephen A. Moggach, Stewart J. Clark and Simon Parsons,
    L-Cysteine-I at 30 K,
    Acta Crystallographica E 61 (2005) o2739–o2742 ( abstract )
  175. Yuri Bonder and Chumin Wang,
    Ab initio study of birefringent porous silicon,
    physica status solidi (a) 202 (2005) 1552–1556 ( abstract )
  176. Kurt Scheerschmidt and Martina Werner,
    Carbon at Si(111)-twins: TEM analysis supported by molecular dynamics structure relaxations,
    physica status solidi (a) 202 (2005) 2368–2375 ( abstract )
  177. H. P. Xiang, Z. J. Wu, and J. Meng,
    Theoretical investigation on the magnetic and electronic properties of Sr2BMoO6 (B = Fe, Co),
    physica status solidi (b) 242 (2005) 1414–1421 ( abstract )
  178. Arndt Jenichen, Cornelia Engler, Gunnar Leibiger, Volker Gottschalch,
    Nitrogen substitutions in GaAs(001) surfaces: Density-functional supercell calculations of the surface stability,
    physica status solidi (b) 242 (2005) 2820–2832 ( abstract )
  179. John Robertson, Ka Xiong, and Barbara Falabretti,
    Point Defects in ZrO2 High-k Gate Oxide,
    IEEE Transactions on Device and Materials Reliability 5 (2005) 84–89 ( abstract )
  180. Daniel Becker and Horst P. Beck,
    A High Pressure Study on NH4Pb2Br5 Type Compounds Part II: Electronic Structure and Changes under High Pressure,
    Zeitschrift für anorganische und allgemeine Chemie 631 (2005) 141–1471 ( abstract )
  181. Robin K. Harris et al.,
    Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates,
    Org. Process Res. Dev. 9 (2005) 902–910 ( abstract )
  182. James A. Chisholm, Sam Motherwell, Paul R. Tulip, Simon Parsons, and Stewart J. Clark,
    An ab Initio Study of Observed and Hypothetical Polymorphs of Glycine,
    Crystal Growth and Design 5 (2005) 1437–1442 ( abstract )
  183. Oliver R. Inderwildi, Dirk Lebiedz, Olaf Deutschmann, Jürgen Warnatz,
    Influence of Coadsorbates on the NO Dissociation on a Rhodium(311) Surface,
    ChemPhysChem 5 (2005) 2513–25212 ( abstract )
  184. Björn Winkler and Victor Milman,
    Revised prediction of B1 to B2 phase transition pressures in YbN, YbP and YbAs,
    Zeitschrift fur Kristallographie 220 (2005) 700–703 ( abstract )
  185. Robin K. Harris, Phuong Y. Ghi, Robert B. Hammond, Cai Yun Ma, Kevin J. Roberts, Jonathan R. Yates, Chris J. Pickard,
    Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide,
    Magnetic Resonance in Chemistry 44 (2005) 325–333 ( abstract )
  186. P. Rez, J. Bruley, P. Brohan, M. Payne and L. A. J. Garvie,
    Review of methods for calculating near edge structure,
    Ultramicroscopy 59 (2005) 159–167 ( abstract )

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