BIOVIA Materials Studio

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CASTEP Publications 2003

  1. D. I. Sayago, J. T. Hoeft, M. Polcik, M. Kittel, R. L. Toomes, J. Robinson, D. P. Woodruff, M. Pascal, C. L. A. Lamont, G. Nisbet,
    Bond Lengths and Bond Strengths in Weak and Strong Chemisorption: N2 , CO, and CO/H on Nickel Surfaces,
    Phys. Rev. Lett. 90 (2003) 116104.
  2. X. Zhao, Y. Ando, Y. Liu, M. Jinno, T. Suzuki,
    Carbon Nanowire Made of a Long Linear Carbon Chain Inserted Inside a Multiwalled Carbon Nanotube,
    Phys. Rev. Lett. 90 (2003) 187401.
  3. A. Michaelides, V. A. Ranea, P. L. de Andres, D. A. King,
    General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces,
    Phys. Rev. Lett. 90 (2003) 216102.
  4. A. Michaelides, P. Hu, M.-H. Lee, A. Alavi, D. A. King,
    Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption on W{100},
    Phys. Rev. Lett. 90 (2003) 246103.
  5. M. Huang, M. Cuma, F. Liu,
    Seeing the Atomic Orbital: First-Principles Study of the Effect of Tip Termination on Atomic Force Microscopy,
    Phys. Rev. Lett. 90 (2003) 256101.
  6. C. S. Liu, N. Kioussis, S. G. Demos, H. B. Radousky,
    Electron- or Hole-Assisted Reactions of H Defects in Hydrogen-Bonded KDP,
    Phys. Rev. Lett. 91 (2003) 015505.
  7. D. Farias, W. Kaminski, J. Lobo, J. Ortega, E. Hulpke, R. Perez, F. Flores, E. G. Michel,
    Phonon Softening, Chaotic Motion, and Order-Disorder Transition in Sn/Ge(111),
    Phys. Rev. Lett. 91 (2003) 016103.
  8. Sh. K. Shaikhutdinov, R. Meyer, D. Lahav, M. Bäumer, T. Klüner, H.-J. Freund,
    Determination of Atomic Structure of the Metal-Oxide Interface: Pd Nanodeposits on an FeO(111) Film,
    Phys. Rev. Lett. 91 (2003) 076102.
  9. A. H. Nevidomskyy, G. Csanyi, M. C. Payne,
    Chemically Active Substitutional Nitrogen Impurity in Carbon Nanotubes,
    Phys. Rev. Lett. 91 (2003) 105502.
  10. J. M. Carlsson, H. S. Domingos, P. D. Bristowe, B. Hellsing,
    An Interfacial Complex in ZnO and Its Influence on Charge Transport,
    Phys. Rev. Lett. 91 (2003) 165506.
  11. P. Dieska, I. Stich, R. Perez,
    Covalent and Reversible Short-Range Electrostatic Imaging in Noncontact Atomic Force Microscopy,
    Phys. Rev. Lett. 91 (2003) 216401.
  12. S. Zhang, L.-M. Peng, Q. Chen, G. H. Du, G. Dawson, W. Z. Zhou,
    Formation Mechanism of H2 Ti3 O7 Nanotubes,
    Phys. Rev. Lett. 91 (2003) 256103.
  13. I. V. Shvets, N. Berdunov, G. Mariotto, S. Murphy,
    Formation of the strain-induced electronic superstructure on the magnetite (111) surface,
    Europhys. Lett. 63 (2003) 867.
  14. R. Dewarrat, J. Robertson,
    Binding and surface diffusion of SiH3 radicals and the roughness of hydrogenated amorphous silicon,
    Appl. Phys. Lett. 82 (2003) 883.
  15. M. Petersen, M. T. Schulberg, L. A. Gochberg,
    Density functional theory analysis of infrared modes in carbon-incorporated SiO2 ,
    Appl. Phys. Lett. 82 (2003) 2041.
  16. D. C. Swift, G. J. Ackland,
    Quantum mechanical predictions of nonscalar equations of state and nonmonotonic elastic stress-strain relations,
    Appl. Phys. Lett. 83 (2003) 1151.
  17. P. W. Peacock, J. Robertson,
    Behavior of hydrogen in high dielectric constant oxide gate insulators,
    Appl. Phys. Lett. 83 (2003) 2025.
  18. S. Dag, O. Gulseren, S. Ciraci, T. Yildirim,
    Electronic structure of the contact between carbon nanotube and metal electrodes,
    Appl. Phys. Lett. 83 (2003) 3108.
  19. J. C. Jan, K. P. Krishna Kumar, J. W. Chiou, H. M. Tsai, H. L. Shih, H. C. Hsueh, S. C. Ray, K. Asokan, W. F. Pong, M.-H. Tsai, S. Y. Kuo, W. F. Hsieh,
    Effect of the Ca content on the electronic structure of Pb 1– x Ca x TiO3 perovskites,
    Appl. Phys. Lett. 83 (2003) 3311.
  20. P. W. Peacock, J. Robertson,
    Structure, bonding, and band offsets of (100)SrTiO3 - silicon interfaces,
    Appl. Phys. Lett. 83 (2003) 5497.
  21. H. Y. H. Chan, K. Dev, E. G. Seebauer,
    Vacancy charging on Si(100)-(2×1): Consequences for surface diffusion and STM imaging,
    Phys. Rev. B67 (2003) 035311.
  22. K. Dev, E. G. Seebauer,
    Surface vacancy charging on semiconductors at nonzero temperatures,
    Phys. Rev. B67 (2003) 035312.
  23. Z. Yang, G. Liu, R. Wu,
    Distribution and magnetization of Co impurities in anatase TiO2 ,
    Phys. Rev. B67 (2003) 060402.
  24. M. I. J. Probert, M. C. Payne,
    Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancy,
    Phys. Rev. B67 (2003) 075204.
  25. K. R. Kganyago, P. E. Ngoepe, C. R. A. Catlow,
    Voltage profile, structural prediction, and electronic calculations for MgxMo6S8 ,
    Phys. Rev. B67 (2003) 104103.
  26. U. V. Waghmare, N. A. Spaldin, H. C. Kandpal, R. Seshadri,
    First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb,
    Phys. Rev. B67 (2003) 125111.
  27. J.-C. Zheng, M. C. Payne, Y. P. Feng, A. T.-L. Lim,
    Stability and electronic properties of carbon phosphide compounds with 1:1 stoichiometry,
    Phys. Rev. B67 (2003) 153105.
  28. P. Liu, J. A. Rodriguez, J. T. Muckerman, J. Hrbek,
    Interaction of CO, O, and S with metal nanoparticles on Au(111): A theoretical study,
    Phys. Rev. B67 (2003) 155416.
  29. S. Dag, O. Gulseren, T. Yildirim, S. Ciraci,
    Oxygenation of carbon nanotubes: Atomic structure, energetics, and electronic structure,
    Phys. Rev. B67 (2003) 165424.
  30. E. Durgun, S. Dag, V. M. K. Bagci, O. Gülseren, T. Yildirim, S. Ciraci,
    Systematic study of adsorption of single atoms on a carbon nanotube,
    Phys. Rev. B67 (2003) 201401.
  31. S.-H. Cai, S. N. Rashkeev, S. T. Pantelides, K. Sohlberg,
    Phase transformation mechanism between gamma- and theta-alumina,
    Phys. Rev. B67 (2003) 224104.
  32. Q. M. Hu, R. Yang, D. S. Xu, Y. L. Hao, D. Li, W. T. Wu,
    Energetics and electronic structure of grain boundaries and surfaces of B- and H-doped Ni3Al,
    Phys. Rev. B67 (2003) 224203.
  33. A. M. Fogg, P. R. Chalker, J. B. Claridge, G. R. Darling, M. J. Rosseinsky,
    LiBC electronic, vibrational, structural, and low-temperature chemical behavior of a layered material isoelectronic with MgB2 ,
    Phys. Rev. B67 (2003) 245106.
  34. B. Akdim, R. Pachter, X. Duan, W. W. Adams,
    Comparative theoretical study of single-wall carbon and boron-nitride nanotubes,
    Phys. Rev. B67 (2003) 245404.
  35. J. Zhao, R.-H. Xie,
    Cluster-assembled materials based on Na6Pb,
    Phys. Rev. B68 (2003) 035401.
  36. A. Ricca, C. W. Bauschlicher, Jr., A. Maiti,
    Reactivity of O2 with a (10,0) and a (9,0) carbon nanotube,
    Phys. Rev. B68 (2003) 035433.
  37. J. Olander, K. Larsson,
    Initial growth of hexagonal and cubic boron nitride: A theoretical study,
    Phys. Rev. B68 (2003) 075411.
  38. N. Daldosso, M. Luppi, S. Ossicini, E. Degoli, R. Magri, G. Dalba, P. Fornasini, R. Grisenti, F. Rocca, L. Pavesi, S. Boninelli, F. Priolo, C. Spinella, F. Iacona,
    Role of the interface region on the optoelectronic properties of silicon nanocrystals embedded in SiO2 ,
    Phys. Rev. B68 (2003) 085327.
  39. P. Jelinek, R. Perez, J. Ortega, F. Flores,
    First-principles simulations of the stretching and final breaking of Al nanowires: Mechanical properties and electrical conductance,
    Phys. Rev. B68 (2003) 085403.
  40. M. Gastreich, J. D. Gale, C. M. Marian,
    Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities,
    Phys. Rev. B68 (2003) 094110.
  41. L. Liu, Y. P. Feng, Z. X. Shen,
    Structural and electronic properties of h-BN,
    Phys. Rev. B68 (2003) 104102.
  42. O. Gulseren, T. Yildirim, S. Ciraci,
    Formation of quantum structures on a single nanotube by modulating hydrogen adsorption,
    Phys. Rev. B68 (2003) 115419.
  43. X. Zhang, A. A. Demkov, H. Li, X. Hu, Y. Wei, J. Kulik,
    Atomic and electronic structure of the Si/SrTiO3 interface,
    Phys. Rev. B68 (2003) 125323.
  44. A. A. El-Barbary, R. H. Telling, C. P. Ewels, M. I. Heggie, and P. R. Briddon,
    Structure and energetics of the vacancy in graphite,
    Phys. Rev. B68 (2003) 144107
  45. K. R. Kganyago, P. E. Ngoepe,
    Structural and electronic properties of lithium intercalated graphite LiC6 ,
    Phys. Rev. B68 (2003) 205111.
  46. S. Sen, J. E. Dickinson,
    Ab initio molecular dynamics simulation of femtosecond laser-induced structural modification in vitreous silica,
    Phys. Rev. B68 (2003) 214204.
  47. C. S. Liu, Q. Zhang, N. Kioussis, S. G. Demos, H. B. Radousky,
    Electronic structure calculations of intrinsic and extrinsic hydrogen point defects in KH2PO4 ,
    Phys. Rev. B68 (2003) 224107.
  48. Z. Lin, Z. Wang, C. Chen, S. K. Chen, M.-H. Lee,
    Mechanism for linear and nonlinear optical effects in crystals of the Sr2Be2B2O7 family,
    J. Appl. Phys. 93 (2003) 9717.
  49. M. Luppi, S. Ossicini,
    Multiple Si=O bonds at the silicon cluster surface,
    J. Appl. Phys. 94 (2003) 2130.
  50. H. K. Jeong, T. Komesu, P. A. Dowben, B. D. Schultz, C. J. Palmstrom,
    The plasmons of ErAs(100),
    Phys. Lett. A 316 (2003) 118.
  51. E. AlShamaileh, C. J. Barnes, A. Wander,
    Cu-capped surface alloys of Pt/Cu{100},
    J. Phys.: Cond. Matt. 15 (2003) 1879.
  52. J. Y. Wang, Y. C. Zhou,
    Ab initio investigation of the electronic structure and bonding properties of the layered ternary compound Ti3SiC2 at high pressure,
    J. Phys.: Cond. Matt. 15 (2003) 1983.
  53. H. S. Domingos, P. D. Bristowe,
    On the stability of Met-Car analogue clusters in the solid state,
    J. Phys.: Cond. Matt. 15 (2003) 4341.
  54. J. Y. Wang, Y. C. Zhou,
    First-principles study of equilibrium properties and electronic structure of Ti3Si0.75Al0.25C2 solid solution,
    J. Phys.: Cond. Matt. 15 (2003) 5959.
  55. L. C. Tang, M. H. Lee, C. H. Yang, J. Y. Huang, C. S. Chang,
    Cation substitution effects on structural, electronic and optical properties of nonlinear optical AgGa(S x Se 1-x )2 crystals,
    J. Phys.: Cond. Matt. 15 (2003) 6043.
  56. K. Tatsumi, I. Tanaka, K. Tanaka, H. Inui, M. Yamaguchi, H. Adachi, M. Mizuno,
    Elastic constants and chemical bonding of LaNi5 and LaNi5H7 by first principles calculations,
    J. Phys.: Cond. Matt. 15 (2003) 6549.
  57. K. Knorr, L. Ehm, M. Hytha, B. Winkler, W. Depmeier,
    The high-pressure alpha/beta phase transition in lead sulphide (PbS). X-ray powder diffraction and quantum mechanical calculations,
    Eur. J. Phys. B 31 (2003) 297.
  58. M. I. J. Probert,
    Improved algorithm for geometry optimisation using damped molecular dynamics,
    J. Comput. Phys. 191 (2003) 130.
  59. Z. Lin, Z. Wang, C. Chen, M.-H. Lee,
    Mechanism of linear and nonlinear optical effects of KDP and urea crystals,
    J. Chem. Phys. 118 (2003) 2349.
  60. J. Bai, C.-R. Su, R. D. Parra, X. C. Zeng, H. Tanaka, K. Koga, and J.-M. Li,
    Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes,
    J. Chem. Phys. 118 (2003) 3913.
  61. S. Zhang, N.-X. Chen,
    Lattice inversion for interionic pair potentials,
    J. Chem. Phys. 118 (2003) 3974.
  62. C. Zhang, P. J. D. Lindan,
    Multilayer water adsorption on rutile TiO2 (110): A first-principles study,
    J. Chem. Phys. 118 (2003) 4620.
  63. M. P. Jigato, B. Coussens, D. A. King,
    The crystalline surfaces of β-PdH{111}: Ideal surface terminations of a stoichiometric bulk compound relevant to heterogeneous catalysis,
    J. Chem. Phys. 118 (2003) 5623.
  64. A. Aguado, L. Bernasconi, P. A. Madden,
    Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO,
    J. Chem. Phys. 118 (2003) 5704.
  65. K. M. Rosso, D. M. A. Smith, M. Dupuis,
    An ab initio model of electron transport in hematite (α-Fe2 O3 ) basal planes,
    J. Chem. Phys. 118 (2003) 6455.
  66. J. A. Rodriguez, S. Azad, L.-Q. Wang, J. Garcia, A. Etxeberria, L. Gonzalez,
    Electronic and chemical properties of mixed-metal oxides: Adsorption and reaction of NO on SrTiO3 (100),
    J. Chem. Phys. 118 (2003) 6562.
  67. H. Gronbeck, P. Broqvist,
    Pt and Pt2 on MgO(100) and BaO(100): structure, bonding, and chemical properties,
    J. Chem. Phys. 119 (2003) 3896.
  68. X. Xie, K. P. Loh, N. Yakolev, S. W. Yang, P. Wu,
    Oxidation of the 3×3 6H-SiC (0001) adatom cluster: A periodic density functional theory and dynamic rocking beam analysis,
    J. Chem. Phys. 119 (2003) 4905.
  69. J. A. Rodriguez, X. Wang, J. C. Hanson, G. Liu, A. Iglesias-Juez, M. Fernandez-Garcia,
    The behavior of mixed-metal oxides: Structural and electronic properties of Ce 1– x Ca x O2 and Ce 1– x Ca x O 2– x ,
    J. Chem. Phys. 119 (2003) 5659.
  70. Z.-P. Liu, P. Hu, M.-H. Lee,
    Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111),
    J. Chem. Phys. 119 (2003) 6282.
  71. X.-Q. Gong, P. Hu, R. Raval,
    The catalytic role of water in CO oxidation,
    J. Chem. Phys. 119 (2003) 6324.
  72. V. Cocula, F. Starrost, S. C. Watson, E. A. Carter,
    Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals,
    J. Chem. Phys. 119 (2003) 7659.
  73. C. Zhang, P. J. D. Lindan,
    Towards a first-principles picture of the oxide-water interface,
    J. Chem. Phys. 119 (2003) 9183.
  74. K. M. Rosso, E. S. Ilton,
    Charge transport in micas: The kinetics of Fe II/III electron transfer in the octahedral sheet,
    J. Chem. Phys. 119 (2003) 9207.
  75. D. J. Harris, J. P. Brodholt, D. M. Sherman,
    Zinc Complexation in Hydrothermal Chloride Brines: Results from ab Initio Molecular Dynamics Calculations,
    J. Phys. Chem. A 107 (2003) 1050.
  76. A. C. T. van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu, W. A. Goddard, III,
    ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems,
    J. Phys. Chem. A 107 (2003) 3803.
  77. S. Raunier, T. Chiavassa, F. Marinelli, A. Allouche, J.-P. Aycard,
    An Infrared and Theoretical Study about the "XCN" Band Formation: Reactivity of HNCO with NH3 Astrophysical Ice Laboratory Analogues and the Spontaneous Production of OCN - ,
    J. Phys. Chem. A 107 (2003) 9335.
  78. J. W. Medlin, M. D. Allendorf,
    Theoretical Study of the Adsorption of Acetylene on the (111) Surfaces of Pd, Pt, Ni, and Rh,
    J. Phys. Chem. B 107 (2003) 217.
  79. A. Kasahara, K. Nukumizu, T. Takata, J. N. Kondo, M. Hara, H. Kobayashi, K. Domen,
    LaTiO2 N as a Visible-Light (<600 nm)-Driven Photocatalyst (2),
    J. Phys. Chem. B 107 (2003) 791.
  80. S. W. Yang, X. Xie, P. Wu, K. P. Loh,
    Chemisorption of C2 Biradical and Acetylene on Reconstructed Diamond (111)-(2 × 1),
    J. Phys. Chem. B 107 (2003) 985.
  81. H. C. Greenwell, S. Stackhouse, P. V. Coveney, W. Jones,
    A Density Functional Theory Study of Catalytic trans-Esterification by tert-Butoxide MgAl Anionic Clays,
    J. Phys. Chem. B 107 (2003) 3476.
  82. J. A. Rodriguez, J. C. Hanson, J.-Y. Kim, G. Liu, A. Iglesias-Juez, M. Fernandez-Garcia,
    Properties of CeO2 and Ce1-xZrxO2 Nanoparticles: X-ray Absorption Near-Edge Spectroscopy, Density Functional, and Time-Resolved X-ray Diffraction Studies,
    J. Phys. Chem. B 107 (2003) 3535.
  83. L. C. Teague, J. J. Boland,
    STM study of multiple bonding configurations and mechanism of 1,3-cyclohexadiene attachment on Si(100)-2 x 1,
    J. Phys. Chem. B 107 (2003) 3820.
  84. J. A. Rodriguez, J.-Y. Kim, J. C. Hanson, S. J. Sawhill, M. E. Bussell,
    Physical and Chemical Properties of MoP, Ni2P, and MoNiP Hydrodesulfurization Catalysts: Time-Resolved X-ray Diffraction, Density Functional, and Hydrodesulfurization Activity Studies,
    J. Phys. Chem. B 107 (2003) 6276.
  85. J. Sato, H. Kobayashi, Y. Inoue,
    Photocatalytic Activity for Water Decomposition of Indates with Octahedrally Coordinated d 10 Configuration. II. Roles of Geometric and Electronic Structures,
    J. Phys. Chem. B 107 (2003) 7970.
  86. A. Ionescu, A. Allouche, J.-P. Aycard, M. Rajzmann, R. le Gall,
    Study of gamma-Alumina-Supported Hydrotreating Catalyst: I. Adsorption of Bare MoS2 Sheets on gamma-Alumina Surfaces,
    J. Phys. Chem. B 107 (2003) 8490.
  87. J. C. Conesa,
    Computer Modeling of Local Level Structures in (Ce, Zr) Mixed Oxide,
    J. Phys. Chem. B 107 (2003) 8840.
  88. D. J. Harris, J. P. Brodholt, D. M. Sherman,
    Hydration of Sr 2+ in Hydrothermal Solutions from ab Initio Molecular Dynamics,
    J. Phys. Chem. B 107 (2003) 9056.
  89. H. Sato, K. Ono, T. Sasaki, A. Yamagishi,
    First-Principles Study of Two-Dimensional Titanium Dioxides,
    J. Phys. Chem. B 107 (2003) 9824.
  90. A. V. Bandura, J. D. Kubicki,
    Derivation of Force Field Parameters for TiO2-H2O Systems from ab Initio Calculations,
    J. Phys. Chem. B 107 (2003) 11072.
  91. X. G. Xu, C. Li, J. X. Li, U. Kolb, F. Wu, G. Chen,
    Electronic Structure of Li(Co, Mg)O2 Studied by Electron Energy-Loss Spectrometry and First-Principles Calculation,
    J. Phys. Chem. B 107 (2003) 11648.
  92. H. Gronbeck, P. Broqvist,
    CO-Induced Modification of the Metal/MgO(100) Interaction,
    J. Phys. Chem. B 107 (2003) 12239.
  93. K. Refson, S.-H. Park, G. Sposito,
    Ab Initio Computational Crystallography of 2:1 Clay Minerals: 1. Pyrophyllite-1Tc,
    J. Phys. Chem. B 107 (2003) 13376.
  94. T. Lin, C. He, Y. Xiao,
    Theoretical Studies of Monosubstituted and Higher Phenyl-Substituted Octahydrosilsesquioxanes,
    J. Phys. Chem. B 107 (2003) 13788.
  95. S. Yamagishi, S. J. Jenkins, D. A. King,
    A tilt-dependent diffusional potential energy landscape: benzyne on Ir{100},
    Chem. Phys. Lett. 367 (2003) 116.
  96. M. V. Koudriachova, S. W. de Leeuw, N. M. Harrison,
    A new phase of lithiated titania predicted from first principles,
    Chem. Phys. Lett. 371 (2003) 150.
  97. C. Zhang, P. J. D. Lindan,
    A density functional theory study of sulphur dioxide adsorption on rutile TiO2 (1 1 0),
    Chem. Phys. Lett. 373 (2003) 15.
  98. X. Han, Y. Zhang, H. Xu,
    First-principles calculation on adhesions of Ni/Al2O3 and Ni/ZrO2 interfaces,
    Chem. Phys. Lett. 378 (2003) 269.
  99. U. Hantsch, B. Winkler, V. Milman,
    The isotypism of BeH2 and SiO2 : an ab initio study,
    Chem. Phys. Lett. 378 (2003) 343.
  100. A. Chatterjee, T. Ebina, T. Iwasaki, F. Mizukami,
    Chlorofluorocarbons adsorption structures and energetic over faujasite type zeolites - a first principle study,
    J. Mol. Str. Theoch. 630 (2003) 233.
  101. J. S. Lin, W.-C. Chou,
    Density functional study of gas-surface reactivity: GeH4 dissociative adsorption onto semiconductor surfaces,
    J. Mol. Str. Theoch. 635 (2003) 115.
  102. J. A. Rodriguez, J. Dvorak, T. Jirsak, G. Liu, J. Hrbek, Y. Aray, C. Gonzalez,
    Coverage Effects and the Nature of the Metal-Sulfur Bond in S/Au(111): High-Resolution Photoemission and Density-Functional Studies,
    J. Amer. Chem. Soc. 125 (2003) 276.
  103. A. Michaelides, A. Alavi, D. A. King,
    Different Surface Chemistries of Water on Ru{0001}: From Monomer Adsorption to Partially Dissociated Bilayers,
    J. Amer. Chem. Soc. 125 (2003) 2746.
  104. J. Y. Kim, J. A. Rodriguez, J. C. Hanson, A. I. Frenkel, P. L. Lee,
    Reduction of CuO and Cu2O with H2 : H Embedding and Kinetic Effects in the Formation of Suboxides,
    J. Amer. Chem. Soc. 125 (2003) 10684.
  105. Z.-P. Liu, S. J. Jenkins, D. A. King,
    Step-Enhanced Selectivity of NO Reduction on Platinum-Group Metals,
    J. Amer. Chem. Soc. 125 (2003) 14660.
  106. M. Luppi, S. Ossicini,
    Oxygen role on the structural and optoelectronic properties of silicon nanodots,
    Phys. Stat. Sol. A 197 (2003) 251.
  107. S. D. Kenny, J. B. Pethica, R. G. Edgell,
    A density functional study of Br on Cu(100) at low coverages,
    Surf. Sci. 524 (2003) 141.
  108. A. Wander, N. M. Harrison,
    The structure of higher defective ZnO (1 0 -1 0),
    Surf. Sci. 529 (2003) L281.
  109. S. J. Jenkins, D. A. King,
    Theory of NO/K phase mixing, separation and catalytic promoter action on Co{1 0 -1 0},
    Surf. Sci. 529 (2003) 312.
  110. P. Liu, J. A. Rodriguez, J. T. Muckerman, J. Hrbek,
    The deposition of Mo nanoparticles on Au(1 1 1) from a Mo(CO)6 precursor: effects of CO on Mo-Au intermixing,
    Surf. Sci. 530 (2003) L313.
  111. P. Cabrera Sanfelix, S. Holloway, K. W. Kolasinski, G. R. Darling,
    The structure of water on the (0 0 0 1) surface of graphite,
    Surf. Sci. 532 (2003) 166.
  112. M. Serrano, G. R. Darling,
    The potential energy surface for dissociation of N2 on W(1 0 0),
    Surf. Sci. 532 (2003) 206.
  113. M. A. Maki-Jaskari, T. T. Rantala,
    Density functional study of Pd adsorbates at SnO2 (110) surfaces,
    Surf. Sci. 537 (2003) 168.
  114. D. I. Sayago, M. Kittel, J. T. Hoeft, M. Polcik, M. Pascal, C. L. A. Lamont, R. L. Toomes, J. Robinson, D. P. Woodruff,
    The structure of the Ni(1 0 0)c(2 × 2)–N2 surface: a chemical-state-specific scanned-energy mode photoelectron diffraction determination,
    Surf. Sci. 538 (2003) 59.
  115. K. Dev, E. G. Seebauer,
    Vacancy charging on Si(1 1 1)-(7 × 7) investigated by density functional theory,
    Surf. Sci. 538 (2003) L495.
  116. J. T. Hoeft, M. Polcik, D. I. Sayago, M. Kittel, R. Terborg, R. L. Toomes, J. Robinson, D. P. Woodruff, M. Pascal, G. Nisbet, C. L. A. Lamont,
    Local adsorption sites and bondlength changes in Ni(1 0 0)/H/CO and Ni(1 0 0)/CO,
    Surf. Sci. 540 (2003) 441.
  117. S. Yamagishi, S. J. Jenkins, D. A. King,
    First principles studies of chemisorbed O on Ni{1 1 1},
    Surf. Sci. 543 (2003) 12.
  118. D. P. Woodruff, J. Robinson,
    Some structural issues in surface alloys and alloy surfaces: rumpling, stacking faults and disorder,
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    Structure and stability of α- and β-Ti2Se. Electron diffraction versus density-functional theory calculations,
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    Substitutional n-type doping of diamond,
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    Fabrication of bipolar CuInO2 with delafossite structure,
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    First principles calculations of the formation energy of Cr/Al vacancies in spinel-type MgCr2O4 and MgAl2O4 ,
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    DFT study of 1-D Li6Gd(BO3)3 ,
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    Binary phosphorus-carbon compounds: The series P4C3+8n,
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    Multipoles and interaction potentials in ionic materials from planewave-DFT calculations,
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    Understanding the interface between oxides and metals,
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    Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure,
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    The Low-Temperature Structure of LiSH,
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    Comparison of electronic structures of doped ZnS and ZnO calculated by a first-principle pseudopotential method,
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    Ab initio investigation of the structures of NaOH hydrates and their Na + and OH - coordination polyhedra,
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    Theoretical studies of cation adsorption on hydroxylated α-Al2 O3 (corundum): electronic structure calculations,
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    Determining the strengths of hydrogen bonds in solid-state ammonia and urea: Insight from periodic DFT calculations,
    Chemistry 9 (2003) 628.
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    Topochemically Controlled Redox Reactions in the System In/Sn/Cl,
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    A System for Tracking Down Hydrogen Positions in Crystal Structures,
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    Proximity effects on semiconducting mineral surfaces II: Distance dependence of indirect interactions,
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    The structure of hematite α-Fe2 O3 ) (001) surfaces in aqueous media: scanning tunneling microscopy and resonant tunneling calculations of coexisting O and Fe terminations,
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    Substitution mechanism of Al ions in MgSiO3 perovskite under high pressure conditions from first-principles calculations,
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    Prediction of the structure of LaF3 at high pressures,
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    First-principle study of native point defects in β-FeSi2 ,
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    Electronic structures of semiconducting alkaline-earth metal silicides,
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    Electronic structures of PbBi4Te7 and GeBi4Te7 calculated by a first-principle pseudopotential method,
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    Surface diffusion of SiH3 radicals and growth mechanism of a-Si:H and microcrystalline Si,
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    Ab-initio density-functional lattice-dynamics studies of ice,
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    Interaction of thiophene with stoichiometric and reduced rutile TiO2 (1 1 0) surfaces: role of Ti 3+ sites in desulfurization activity,
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    Structural and Electronic Properties of the Layered LiNi0.5Mn0.5O2 Lithium Battery Material,
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    Synthesis, structure and thermal transformations of aluminophosphates containing the nickel complex [Ni(diethylenetriamine)2] 2+ as a structure directing agent,
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    Diffusion of Li-ions in rutile. An ab initio study,
    Solid State Ionics 157 (2003) 35.
  156. K. R. Kganyago, P. E. Ngoepe, C. R. A. Catlow,
    Ab initio calculation of the voltage profile for LiC6 ,
    Solid State Ionics 159 (2003) 21.
  157. H. Yoshida, T. Inagaki, K. Miura, M. Inaba, Z. Ogumi,
    Density functional theory calculation on the effect of local structure of doped ceria on ionic conductivity,
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  158. M. Yoshino, Y. Liu, K. Tatsumi, I. Tanaka, M. Morinaga, H. Adachi,
    Local geometries and energetics of hydrogen in acceptor-doped SrZrO3 ,
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    Crystal structures of curium compounds: an ab initio study,
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    Self-assembled CoAs nanostructures,
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    Crystal and electronic structures of superstructural Li1-x[Co1/3Ni1/3Mn1/3]O2 ,
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    Oxygen role on the optoelectronic properties of silicon nanodots,
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    Ab initio calculations of dimensional and adsorbate effects on the workfunction of single-walled carbon nanotube,
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    Photocatalytic activities for water decomposition of RuO2 -loaded AInO2 (A=Li, Na) with d 10 configuration,
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    UPS Study on the Interaction of Hydrogen Isotopes with Li2O Surface,
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