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CASTEP Scientific References - 2004

  1. Itaka T., Hirose K., Kawamura K., Murakami M.,
    The elasticity of the MgSiO3 post-perovskite phase in the Earth's lowermost mantle,
    Nature 430 (2004) 442–445 ( abstract )
  2. A. Kis et al.
    Reinforcement of single-walled carbon nanotube bundles by intertube bridging,
    Nature Materials 3 (2004) 153–157 ( abstract )
  3. G. Shang, P. W. Peacock, J. Robertson,
    Stability and band offsets of nitrogenated high-dielectric-constant gate oxides,
    Applied Physics Letters 84 (2004) 106–108 ( abstract )
  4. Jian Sun, Hui-Tian Wang, Nai-Ben Ming, Julong He and Yongjun Tian,
    Optical properties of heterodiamond B2CN using first-principles calculations,
    Applied Physics Letters 84 (2004) 4544–4546 ( abstract )
  5. Ragesh Puthenkovilakam and Jane P. Chang,
    Valence band structure and band alignment at the ZrO2/Si interface,
    Applied Physics Letters 84 (2004) 1353–1355 ( abstract )
  6. Elizabeth J. Duplock, Matthias Scheffler, and Philip J. D. Lindan,
    Hallmark of Perfect Graphene,
    Physical Review Letters 92 (2004) 225502 ( abstract )
  7. Hongming Weng et al.,
    Electronic structure and optical properties of the Co-doped anatase TiO2 studied from first principles,
    Physical Review B 69 (2004) 125219 ( abstract )
  8. Jing-Yang Wang and Yan-Chun Zhou,
    Polymorphism of Ti3SiC2 ceramic: First-principles investigations,
    Physical Review B 69 (2004) 144108 ( abstract )
  9. Xiaoping Yang, Jiangwei Chen, Hui Jiang, and Jinming Dong,
    Chiral symmetry of double-walled carbon nanotubes detected in first-principles optical absorption spectra,
    Physical Review B 69 (2004) 193401 ( abstract )
  10. Jingyang Wang and Yanchun Zhou,
    Dependence of elastic stiffness on electronic band structure of nanolaminate M2AlC (M = Ti,V,Nb, and Cr) ceramics,
    Physical Review B 69 (2004) 214111 ( abstract )
  11. X. Q. Wang, S. J. Clark, and R. A. Abram,
    Ab initio calculations of the structural and electronic properties of Hg m Te n clusters,
    Physical Review B 70 (2004) 235328 ( abstract )
  12. S. J. Jenkins,
    Ternary half-metallics and related binary compounds: Stoichiometry, surface states, and spin,
    Physical Review B 70 (2004) 245401 ( abstract )
  13. H. Pan, Y. P. Feng, and J. Y. Lin,
    Ab initio study of OH-functionalized single-wall carbon nanotubes,
    Physical Review B 70 (2004) 245425 ( abstract )
  14. Chun-Wei Chen and Ming-Hsien Lee,
    Dependence of workfunction on the geometries of single-walled carbon nanotubes,
    Nanotechnology 15 (2004) 480–484 ( abstract )
  15. Chun-Wei Chen, Ming-Hsien Lee and S J Clark,
    Band gap modification of single-walled carbon nanotube and boron nitride nanotube under a transverse electric field,
    Nanotechnology 15 (2004) 1837–1843 ( abstract )
  16. Fumiyasu Oba et al.,
    Effectiveness of BaZrO3 buffer layer in SmBa2Cu3Oy epitaxial growth on MgO substrate: A first-principles study,
    Journal of Applied Physics 95 (2004) 2309–2318 ( abstract )
  17. L. E. McNeil, H. Park, J. P. Lu, M. J. Peters,
    Effect of residual catalyst on the vibrational modes of single-walled carbon nanotubes,
    Journal of Applied Physics 96 (2004) 5158–5162 ( abstract )
  18. X. Y. Xue, C. L. Wang, W. L. Zhong,
    The atomic and electronic structure of the TiO2 - and BaO-terminated BaTiO3 (0 0 1) surfaces in a paraelectric phase,
    Surface Science 550 (2004) 73–80 ( abstract )
  19. J.-X. Ma, Y. Jia, Y.-L. Song, E.-J. Liang, L.-K. Wu, F. Wang, X.-C. Wang, X. Hu,
    The geometric and electronic properties of the PbS, PbSe and PbTe (0 0 1) surfaces,
    Surface Science 551 (2004) 91–98 ( abstract )
  20. Peter broqvist, Henrik Grönbeck, Itai Panas,
    Surface properties of alkaline earth metal oxides,
    Surface Science 554 (2004) 262–271 ( abstract )
  21. J. Robinson, D.P. Woodruff,
    The structure and bonding of carbonate on Ag(110): a density-functional theory study,
    Surface Science 556 (2004) 193–202 ( abstract )
  22. Jyh Shing Lin, Wen-Chi Chou,
    The dependence of dynamic variables on gas-surface reactivity during direct dissociative adsorption of GeH4 onto Ge(0 0 1) surface,
    Surface Science 560 (2004) 79–87 ( abstract )
  23. Maria Alfredsson and C. Richard A. Catlow,
    Predicting the metal growth mode and wetting of noble metals supported on c-ZrO2 ,
    Surface Science, 561 (2004) 43–56 ( abstract )
  24. P. Jelinek, R. Perez, J. Ortega, and F. Flores,
    Mechanical properties and electrical conductance of different Al nanowires submitted to an homogeneous deformation: a first-principles simulation,
    Surface Science 566 (2004) 13–23 ( abstract )
  25. W. A. Abdallah, A E. Nelson , and M. R. Gray,
    Pyridine adsorption and reaction on Mo(110) and C/N–Mo(110): experiment and modeling,
    Surface Science 569 (2004) 193–206 ( abstract )
  26. R. Bastasz, J.W. Medlin, J.A. Whaley, R. Beikler, E. Taglauer,
    Deuterium adsorption on W(100) studied by LEIS and DRS,
    Surface Science 571 (2004) 31–40 ( abstract )
  27. M. J. Harrison, D. P. Woodruff, J. Robinson,
    Surface alloys, surface rumpling and surface stress,
    Surface Science 572 (2004) 309–317 ( abstract )
  28. Kapil Dev, E.G. Seebauer,
    Vacancy charging on Si(111)-"1×1" investigated by density functional theory,
    Surface Science 572 (2004) 483–489 ( abstract )
  29. K. Malaga-Starzec, I. Panas, O. Lindqvist,
    Model study of initial adsorption of SO2 on calcite and dolomite,
    Applied Surface Science 222 (2004) 82–88 ( abstract )
  30. Chun-Wei Chen, Ming-Hsien Lee, S.J. Clark,
    Field penetration induced charge redistribution effects on the field emission properties of carbon nanotubes—a first-principle study,
    Applied Surface Science 228 (2004) 143–150 ( abstract )
  31. C. B. Samantaray, Hyunjun Sim, Hyunsang Hwang,
    Electronic structures of transitional metal aluminates as high-k gate dielectrics: first principles study,
    Applied Surface Science 239 (2004) 101–108 ( abstract )
  32. B. Montanari, N. M. Harrison,
    Pressure-induced instabilities in bulk TiO2 rutile,
    J. Phys.: Condens. Matter 16 (2004) 273–292 ( abstract )
  33. V. Timon, S. brand, S. J. Clark, R. A. Abram,
    Ab initio studies of strained wurtzite GaN surfaces,
    J. Phys.: Condens. Matter 16 (2004) 531–542 ( abstract )
  34. D J Wilson, A A Sokol, S A French andC R A Catlow,
    Defect structures in silver chloride,
    J. Phys.: Condens. Matter 16 (2004) S2827–S2838 ( abstract )
  35. Sheng-Nian Luo, Damian C Swift, Roberta N Mulford, Neil D Drummond and Graeme J Ackland,
    Performance of an ab initio equation of state for magnesium oxide,
    J. Phys.: Condens. Matter 16 (2004) 5435–5442 ( abstract )
  36. J. L. He, L.C. Guo, E. Wu, X. G. Luo and Y. J. Tian,
    First-principles study of B2CN crystals deduced from the diamond structure,
    J. Phys. Condens. Matter 16 (2004) 8131–8138 ( abstract )
  37. Guang Zheng, S J Clark, S brand and R A Abram,
    First-principles studies of the structural and electronic properties of poly-para-phenylene vinylene,
    J. Phys. Condens. Matter 16 (2004) 8609–8620 ( abstract )
  38. H S Domingos,
    Carbon allotropes and strong nanotube bundles,
    J. Phys. Condens. Matter 16 (2004) 9083–9091 ( abstract )
  39. Abhijit Chatterjee, Takeo Ebina, Yoshio Onodera, and Fujio Mizukami,
    Effect of exchangeable cation on the swelling property of 2:1 dioctahedral smectite—A periodic first principle study,
    Journal of Chemical Physics 120 (2004) 3414–3424 ( abstract )
  40. J. C. Conesa, C. Tablero and P. Wahnón,
    First principles calculations of electronic structures and metal mobility of Na x Si 46 and Na x Si 34 clathrates,
    Journal of Chemical Physics 120 (2004) 6142–6151 ( abstract )
  41. Yoichi Yamaguchi,
    Theoretical prediction of electronic structures of fully π-conjugated zinc oligoporphyrins with curved surface structures,
    Journal of Chemical Physics 120 (2004) 7963–7970 ( abstract )
  42. Rodriguez J. A., Liu P., Dvorak J., Jirsak T., Gomes J., Takahashi Y., and Nakamura K.,
    The interaction of oxygen with TiC(001): Photoemission and first-principles studies,
    Journal of Chemical Physics 121 (2004) 465–474 ( abstract )
  43. Keith Niedfeldt, Emily A. Carter, P. Nordlander,
    First principles resonance widths for Li near an Al(001) surface: Predictions of scattered ion neutralization probabilities,
    Journal of Chemical Physics 121 (2004) 3751–3755 ( abstract )
  44. C. Zhang and P. J. D. Lindan,
    A density functional theory study of the coadsorption of water and oxygen on TiO2(110),
    Journal of Chemical Physics 121 (2004) 3811–3815 ( abstract )
  45. P. R. Tulip and S. J. Clark,
    Dielectric and vibrational properties of amino acids,
    Journal of Chemical Physics 121 (2004) 5201–5210 ( abstract )
  46. Xue-Qing Gong, R. Raval, P. Hu,
    CH x hydrogenation on Co(0001): A density functional theory study,
    Journal of Chemical Physics 122 (2004) 024711 ( abstract )
  47. S. Yamagishi, S. J. Jenkins, and D. A. King,
    Driving Forces for Self-Organized Coadsorption: C6H6 / 2O and C6H6 / 2CO on Ni{111},
    J. Am. Chem. Soc. 126 (2004) 10962–10971 ( abstract )
  48. Issei Tsuji, Hideki Kato, Hisayoshi Kobayashi, and Akihiko Kudo,
    Photocatalytic H2 Evolution Reaction from Aqueous Solutions over Band Structure-Controlled (AgIn)xZn2(1-x)S2 Solid Solution Photocatalysts with Visible-Light Response and Their Surface Nanostructures,
    J. Am. Chem. Soc. 126 (2004) 13406–13413 ( abstract )
  49. S. L. Hinchley, H. E. Robertson, L. J. McLachlan, C. A. Morrison, D. W. H. Rankin, S. J. Simpson, E. W. Thomas
    Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases: Unexpected Interactions in N-Methyldichloroacetamide,
    J. Phys. Chem. A 108 (2004) 185–193 ( abstract )
  50. R. J. Mukerji, A. S. Bolina, W. A. brown, Z.-P. Liu, P. Hu,
    The Temperature Dependence of the Adsorption of NO on Pt{211}: A RAIRS and DFT Investigation,
    J. Phys. Chem. B 108 (2004) 289–296 ( abstract )
  51. R. N. Devi, M. Edgar, J. Gonzalez, A. M. Z. Slawin, P. Grewal, P. A. Cox, P. A. Wright,
    Aromatic Hydrocarbons in a Zinc 2,6-Naphthalene Dicarboxylate Framework Compound,
    J. Phys. Chem. B 108 (2004) 535–543 ( abstract )
  52. Jijun Zhao, Hyoungki Park, Jie Han, and Jian Ping Lu,
    Electronic Properties of Carbon Nanotubes with Covalent Sidewall Functionalization,
    J. Phys. Chem. B 108 (2004) 4227–4230 ( abstract )
  53. Faming Gao, Li Hou, and Yunhua He,
    Origin of Superhardness in Icosahedral B 12 Materials,
    J. Phys. Chem. B 108 (2004) 13069–13073 ( abstract )
  54. Vladimir Brodski et al.,
    Structure of Melaminium Dihydrogenpyrophosphate and Its Formation from Melaminium Dihydrogenphosphate Studied with Powder Diffraction Data, Solid-State NMR, and Theoretical Calculations,
    J. Phys. Chem. B 108 (2004) 15069–15076 ( abstract )
  55. Tomas K. Hirsch and Lars Ojamäe,
    Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies,
    J. Phys. Chem. B 108 (2004) 15856–15864 ( abstract )
  56. Jianren Tai, Qingfeng Ge, Robert J. Davis, and Matthew Neurock,
    Adsorption of CO2 on Model Surfaces of Cesium Oxides Determined from First Principles,
    J. Phys. Chem. B 108 (2004) 16798–16805 ( abstract )
  57. Hisako Sato, Yoshihisa Hiroe, Takayoshi Sasaki, Kanta Ono, and Akihiko Yamagishi,
    Electric Dichroism Studies on an Aqueous Dispersion of Unilamellar Titanium Oxides: Optical Anisotropy near the Absorption Edge,
    J. Phys. Chem. B 108 (2004) 17306–17312 ( abstract )
  58. Tingting Lin, Xue-Ming Liu, and Chaobin He,
    Ab Initio Investigation of the Structural and Electronic Properties of the Molecules and Crystals of Tetraphenyl Derivatives of Group IVA Elements,
    J. Phys. Chem. B 108 (2004) 17361–17368 ( abstract )
  59. Yosslen Aray, Jesus Rodrıguez, David Santiago Coll, Carlos Gonzalez, and Manuel Marquez,
    Exploring the Nature of Wetting by Water of Surfaces of Alkane-Amidethiols Adsorbed on Gold Using the Electrostatic Potential Topology,
    J. Phys. Chem. B 108 (2004) 18942–18948 ( abstract )
  60. Johanna Rosén, Jochen M. Schneider, Karin Larsson,
    Thin Film Growth Related Adsorption Study of Al and O Ions on an α-Al2 O3 Surface,
    J. Phys. Chem. B 108 (2004) 19320–19324 ( abstract )
  61. I. Panas, J.-E. Svensson, H. Asteman,
    Chromic acid evaporation upon exposure of Cr2O3 (s) to H2O(g) and O2 (g) - mechanism from first principles,
    Chemical Physics Letters 383 (2004) 549–554 ( abstract )
  62. A. Chatterjee, F. Mizukami,
    Location and role of exchangeable cations in zeolite catalysis: a first principle study,
    Chemical Physics Letters 385 (2004) 20–24 ( abstract )
  63. Z. Fu, S. Zhou, Y. Yu, and S. Zhang,
    Combustion synthesis and luminescence properties of nanocrystalline monoclinic SrAl2O4 :Eu 2+ ,
    Chemical Physics Letters 395 (2004) 285–289 ( abstract )
  64. J. Zhao and R-H. Xie,
    Density functional study of onion-skin-like [As@Ni12As20]3- and [Sb@Pd12Sb20]3- cluster ions,
    Chemical Physics Letters 396 (2004) 161–166 ( abstract )
  65. Chuangtian Chen, Huatong Yang, Zhizhong Wang, Zheshuai Lin,
    A theoretical model to calculate linear electro-optic effect in crystals,
    Chemical Physics Letters 397 (2004) 222–226 ( abstract )
  66. Zheshuai Lin, Zhizhong Wang, Chuangtian Chen, I-Pin Wu, Ming-Hsien Lee,
    The prospect of beryllium.oxygen group to search for new nonlinear optical crystals,
    Chemical Physics Letters 399 (2004) 125–129 ( abstract )
  67. Yun-Hong Chen, Dong-Bo Cao, Yang Jun, Yong-Wang Li, Jianguo Wang, Haijun Jiao,
    Density functional theory study of CO adsorption on the Fe(111) surface,
    Chemical Physics Letters 400 (2004) 35–41 ( abstract )
  68. T. Ishihara, N. S. Baik, N. Ono, H. Nishiguchi, Y. Takita,
    Effects of crystal structure on photolysis of H2O on K–Ta mixed oxide,
    Journal of Photochemistry and Photobiology A 167 (2004) 149–157 ( abstract )
  69. Robin K. Harris,
    NMR crystallography: the use of chemical shifts,
    Solid State Sciences 6 (2004) 1025–1037 ( abstract )
  70. Laurence Lacroix-Orio, Monique Tillard, Claude Belin,
    Exploration of the lithium–aluminum–silver system. Crystal and electronic structure analysis of new phases Li 6.98 Al 4.15 Ag 0.87 and LiAlAg2 ,
    Solid State Sciences 6 (2004) 1429–1437 ( abstract )
  71. J. Olander, K. M. E. Larsson,
    An ab initio study of 4H–SiC (0001) and (0001¯) surface processes at experimental temperatures,
    Thin Solid Films 458 (2004) 191–196 ( abstract )
  72. C. B. Samantaray, Hyunjun Sim, Hyunsang Hwang,
    Electronic structure and optical properties of barium strontium titanate (BaxSr 1–xTiO3 ) using first-principles method,
    Physica B 351 (2004) 158–162 ( abstract )
  73. Mingyong Sun, Alan E. Nelson, John Adjaye,
    Correlating the electronic properties and HDN reactivities of organonitrogen compounds: an ab initio DFT study,
    Journal of Molecular Catalysis A: Chemical 222 (2004) 243–251 ( abstract )
  74. C. E. Smith et al.,
    Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans,
    J. Mater. Chem. 14 (2004) 413–420 ( abstract )
  75. K. Stoewe,
    Polymorphic forms of Rb2 Te: in-situ high-pressure DAC X-ray diffraction investigations and structure modelling with CASTEP,
    Z. Kristallogr. 219 (2004) 359–369 ( abstract )
  76. J. Tang, Z. Zoub, M. Katagiri, T. Kako, and J. Ye,
    Photocatalytic degradation of MB on MIn2 O4 (M = alkali earth metal) under visible light: effects of crystal and electronic structure on the photocatalytic activity,
    Catalysis Today 93–95 (2004) 885–889 ( abstract )
  77. T. E. Weirich,
    First-principles calculations as a tool for structure validation in electron crystallography,
    Acta Cryst. A 60 (2004) 75–81 ( abstract )
  78. B. Winkler, V. Milman and C. J. Pickard,
    Quantum mechanical study of Al/Si disorder in leucite and bicchulite,
    Mineralogical Magazine 68 (2004) 819–824 ( abstract )
  79. Yoshihiko Kawakami, Yaichi Nojima, Kentaro Doi, Koichi Nakamura, Akitomo Tachibana,
    First-principle study on structures and electronic properties of aluminum nanowire wrapped in carbon nanotube,
    Electrochimica Acta 50 (2004) 739–744 ( abstract )
  80. James A. Kaduk,
    Crystal structure of guaifenesin, 3-(2-methoxyphenoxy)-1,2-propanediol,
    Powder Diffraction 19 (2004) 127–132 ( abstract )
  81. Barry R. Bickmore, Christopher J. Tadanier, Kevin M. Rosso, Will D. Monn, and Dennis L. Eggett,
    Bond-Valence methods for pKa prediction: critical reanalysis and a new approach,
    Geochimica et Cosmochimica Acta 68 (2004) 2025–2042 ( abstract )
  82. Q. Guanzhou, X. Qi, H. Yuehua,
    First-principles calculation of the electronic structure of the stoichiometric pyrite FeS2 (100) surface,
    Comput. Mater. Sci. 29 (2004) 89–94 ( abstract )
  83. Q. Guanzhou, X. Qi, H. Yuehua, Q. Wenqing, D. Wang,
    Theoretical study of the surface energy and electronic structure of pyrite FeS2 (100) using a total-energy pseudopotential method, CASTEP,
    J. Colloid Interface Sci. 270 (2004) 127–132 ( abstract )
  84. Jorg-R. Hill, Clive M. Freeman and Margaretha H. Rossouw,
    Understanding γ-MnO2 by molecular modeling,
    Journal of Solid State Chemistry 177 (2004) 165–175 ( abstract )
  85. Y.-C. Zhang et al.,
    Crystal structure and energy band and optical properties of phosphate Sr3P4O13,
    Journal of Solid State Chemistry 177 (2004) 2610–2616 ( abstract )
  86. D.-G. Chen, W.-D. Cheng, D.-S. Wu, H. Zhang, Y.-C. Zhang, Y.-J. Gong, Z.-G. Kan,
    Synthesis, band structure, and optical properties of Ba2 ZnV2O8 ,
    Journal of Solid State Chemistry 177 (2004) 3927–3933 ( abstract )
  87. H.Y. Chen et al.,
    A twinned PbTe film induced by the 7x7 reconstruction of Si(111),
    Journal of Crystal Growth 273 (2004) 156–160 ( abstract )
  88. Marina V. Koudriachova, Nicholas M. Harrison, Simon W. de Leeuw,
    First principles predictions for intercalation behaviour,
    Solid State Ionics 175 (2004) 829-834 ( abstract )
  89. F. Claeyssens, G.M. Fuge, N.L. Allan, P.W. May, S.R.J. Pearce, M.N.R. Ashfold,
    Phosphorus carbide thin films: experiment and theory,
    Applied Physics A 79 (2004) 1237–1241 ( abstract )
  90. X.P. Yang, H.M. Weng, and J. Dong,
    Optical properties of 4 Å single-walled carbon nanotubes inside the zeolite channels studied from first principles calculations,
    European Physical Journal B 32 (2004) 345–350 ( abstract )
  91. Yongchun Zhang et al.,
    Crystal and Band Structures, Bonding, and Optical Properties of Solid Compounds of Alkaline Indium (III) Pyrophosphates MInP2O7 (M = Na, K, Rb, Cs),
    Chem. Mater. 16 (2004) 4150–4159 ( abstract )
  92. Mee Kyung Song and Kyoung Tai No,
    Substitution Effect of Carbon with Group 13, 14, and 15 Elements on Lithium Intercalation in Graphite,
    Journal of The Electrochemical Society 151 (2004) A1696–A1701 ( abstract )

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