BIOVIA Materials Studio

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CASTEP Publications - 2001

  1. G. J. Ackland,
    High-pressure phases of group IV and III-V semiconductors,
    Rep. Progr. Phys. 64 (2001) 483.
  2. M. V. Koudriachova, N. M. Harrison, S. W. de Leeuw,
    Effect of Diffusion on Lithium Intercalation in Titanium Dioxide,
    Phys. Rev. Lett. 86 (2001) 1275.
  3. M. R. Jarvis, R. Pérez, M. C. Payne,
    Can Atomic Force Microscopy Achieve Atomic Resolution in Contact Mode?
    Phys. Rev. Lett. 86 (2001) 1287.
  4. Y. Yan, S. J. Pennycook,
    Chemical Ordering in Al72Ni20Co8 Decagonal Quasicrystals,
    Phys. Rev. Lett. 86 (2001) 1542.
  5. M. Kim, G. Duscher, N. D. Browning, K. Sohlberg, S. T. Pantelides, S. J. Pennycook
    Nonstoichiometry and the Electrical Activity of Grain Boundaries in SrTiO3 ,
    Phys. Rev. Lett. 86 (2001) 4056.
  6. E. Sandre, P. Foury-Leylekian, S. Ravy, J.-P. Pouget
    Ab Initio Fermi Surface Calculation for Charge-Density Wave Instability in Transition Metal Oxide Bronzes,
    Phys. Rev. Lett. 86 (2001) 5100.
  7. G. J. Ackland
    Two Disordered Phases of the β-Tin Structure in Binary Semiconductors,
    Phys. Rev. Lett. 86 (2001) 5301.
  8. T. Klüner, N. Govind, Y. A. Wang, E. A. Carter,
    Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles,
    Phys. Rev. Lett. 86 (2001) 5954.
  9. K. Yamaguchi, K. Mizushima,
    Luminescent FeSi2 Crystal Structures Induced by Heteroepitaxial Stress on Si(111),
    Phys. Rev. Lett. 86 (2001) 6006.
  10. T. Yildirim et al.,
    Giant Anharmonicity and Nonlinear Electron-Phonon Coupling in MgB2 : A Combined First-Principles Calculation and Neutron Scattering Study,
    Phys. Rev. Lett. 87 (2001) 037001.
  11. O. Gülseren, T. Yildirim, S. Ciraci,
    Tunable Adsorption on Carbon Nanotubes,
    Phys. Rev. Lett. 87 (2001) 116802.
  12. G. Held, W. Braun, H.-P. Steinrück, S. Yamagishi, S. J. Jenkins, D. A. King
    Light-Atom Location in Adsorbed Benzene by Experiment and Theory,
    Phys. Rev. Lett. 87 (2001) 216102.
  13. F. Oba, K. Tatsumi, H. Adachi, I. Tanaka,
    n- and p-type dopants for cubic silicon nitride,
    Appl. Phys. Lett. 78 (2001) 1577.
  14. H. M. Al-Allak, S. J. Clark,
    Valence-band offset of the lattice-matched β-FeSi2 (100)/Si(001) heterostructure,
    Phys. Rev. B63 (2001) 033311.
  15. D. R. Bowler, A. J. Fisher,
    Small polaron formation in dangling-bond wires on the Si(001) surface,
    Phys. Rev. B63 (2001) 035310.
  16. P. P. Rushton, S. J. Clark, D. J. Tozer,
    Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional,
    Phys. Rev. B63 (2001) 115206.
  17. K. Suenaga, E. Sandré, C. Colliex, C. J. Pickard, H. Kataura, S. Iijima,
    Electron energy-loss spectroscopy of electron states in isolated carbon nanostructures,
    Phys. Rev. B63 (2001) 165408.
  18. B. Winkler, C. J. Pickard, M. D. Segall, V. Milman,
    Density-functional study of charge disordering in Cs2Au(I)Au(III)Cl6 under pressure,
    Phys. Rev. B63 (2001) 214103.
  19. A. P. Horsfield, H. Fujitani,
    Density functional study of the initial stage of the anneal of a thin Co film on Si,
    Phys. Rev. B63 (2001) 235303.
  20. S. J. Jenkins, Q. Ge, D. A. King,
    Covalent origin of adsorbate-induced demagnetization at ferromagnetic surfaces,
    Phys. Rev. B64 (2001) 012413.
  21. T. Yildirim, O. Gülseren, S. Ciraci,
    Exohydrogenated single-wall carbon nanotubes,
    Phys. Rev. B64 (2001) 075404.
  22. M. A. Mäki-Jaskari, T. T. Rantala,
    Band structure and optical parameters of the SnO2 (110) surface,
    Phys. Rev. B64 (2001) 075407.
  23. D. Wolverson, D. M. Bird, C. Bradford, K. A. Prior, B. C. Cavenett,
    Lattice dynamics and elastic properties of zinc-blende MgS,
    Phys. Rev. B64 (2001) 113203.
  24. D. N. Jayawardane, C. J. Pickard, L. M. Brown, M. C. Payne,
    Cubic boron nitride: Experimental and theoretical energy-loss near-edge structure,
    Phys. Rev. B64 (2001) 115107.
  25. K. Tatsumi, I. Tanaka, H. Inui, K. Tanaka, M. Yamaguchi, H. Adachi,
    Atomic structures and energetics of LaNi5 -H solid solution and hydrides,
    Phys. Rev. B64 (2001) 184105.
  26. I. I. Tupitsyn, A. Deineka, V. A. Trepakov, L. Jastrabik, S. Kapphan,
    Energy structure of KTaO3 and KTaO3 :Li,
    Phys. Rev. B64 (2001) 195111.
  27. D. C. Swift, G. J. Ackland, A. Hauer, G. A. Kyrala,
    First-principles equations of state for simulations of shock waves in silicon,
    Phys. Rev. B64 (2001) 214107.
  28. T. Suzuki, M. Fujimoto,
    First-principles structural stability study of nonstoichiometry-related planar defects in SrTiO3 and BaTiO3 ,
    J. Appl. Phys. 89 (2001) 5622.
  29. K. Larsson, H. Björkman, K. Hjort,
    Role of water and oxygen in wet and dry oxidation of diamond,
    J. Appl. Phys. 90 (2001) 1026.
  30. Z. Lin, Z. Wang, C. Chen, M. H. Lee,
    Mechanism for linear and nonlinear optical effects in monoclinic bismuth borate (BiB3 O6 ) crystal,
    J. Appl. Phys. 90 (2001) 5585.
  31. S. B. Zhang, S.-H. Wei, Y. Yan,
    The thermodynamics of codoping: how does it work?,
    Physica B 302-303 (2001) 135.
  32. I. Kitagawa, T. Maruizumi,
    Theoretical study of pressure-induced negative effective U of a tungsten atom in crystalline silicon,
    Physica B 308-310 (2001) 424.
  33. Y. K. Kuo, W. W. Lin, J. Lin,
    Band-Gap Bowing Parameter of the InxGa1-xN Derived From Theoretical Simulation,
    Japan. J. Appl. Phys. 40 (2001) 3157.
  34. A. Michaelides, P. Hu,
    A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt,
    J. Chem. Phys. 114 (2001) 513.
  35. Q. Ge, D. A. King,
    Response to "Comment on `Surface Diffusion Potential Energy Surfaces from First Principles"',
    J. Chem. Phys. 114 (2001) 1053.
  36. A. Michaelides, P. Hu,
    Softened C-H modes of adsorbed methyl and their implications for dehydrogenation: An ab initio study,
    J. Chem. Phys. 114 (2001) 2523.
  37. J. A. Rodriguez, T. Jirsak, M. Pérez, L. González, A.Maiti
    Studies on the behavior of mixed-metal oxides: Adsorption of CO and NO on MgO(100), Ni x Mg 1– x O(100), and Cr x Mg 1– x O(100),
    J. Chem. Phys. 114 (2001) 4186.
  38. S. Yamagishi, S. J. Jenkins, D. A. King,
    Symmetry and site selectivity in molecular chemisorption: Benzene on Ni{111},
    J. Chem. Phys. 114 (2001) 5765.
  39. A. Michaelides, P. Hu,
    A density functional theory study of the reaction of C + O, C + N, and C + H on close packed metal surfaces,
    J. Chem. Phys. 114 (2001) 5792.
  40. J. Lazewski, K. Parlinski,
    Lattice dynamics and elasticity of silver thiogallate (AgGaS2 ) from ab initio calculations,
    J. Chem. Phys. 114 (2001) 6734.
  41. Z.-P. Liu, P. Hu,
    General trends in CO dissociation on transition metal surfaces,
    J. Chem. Phys. 114 (2001) 8244.
  42. Z. P. Liu, P. Hu,
    General trends in the barriers of catalytic reactions on transition metal surfaces,
    J. Chem. Phys. 115 (2001) 4977.
  43. C. J. Zhang, R. J. Baxter, P. Hu,
    A density functional theory study of carbon monoxide oxidation on the Cu3Pt(111) alloy surface: Comparison with the reactions on Pt(111) and Cu(111),
    J. Chem. Phys. 115 (2001) 5272.
  44. H. Tamura, H. Zhou, S. Takami, M. Kubo, A. Miyamoto, M. N. Gamo, T. Ando,
    Effect of S and O on the growth of chemical-vapor deposition diamond (100) surfaces,
    J. Chem. Phys. 115 (2001) 5284.
  45. J. Kua, L. J. Lauhon, W. Ho, W. A. Goddard III,
    Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments,
    J. Chem. Phys. 115 (2001) 5620.
  46. C. J. Zhang, P. Hu,
    A first principles study of methanol decomposition on Pd(111): Mechanisms for O-H bond scission and C-O bond scission,
    J. Chem. Phys. 115 (2001) 7182.
  47. A. Michaelides, P. Hu,
    Hydrogenation of S to H2 S on Pt(111): A first-principles study,
    J. Chem. Phys. 115 (2001) 8570.
  48. J. A. Rodriguez, T. Jirsak, L. González, J. Evans, M. Pérez, A. Maiti,
    Reaction of SO2 with pure and metal-doped MgO: Basic principles for the cleavage of S-O bonds ,
    J. Chem. Phys. 115 (2001) 10914.
  49. K. Sohlberg, S. T. Pantelides, S. J. Pennycook,
    Theoretical proposal: a tunable heterogeneous catalyst,
    Surf. Sci. 470 (2001) L88.
  50. J. A. Rodriguez, M. Pérez, T. Jirsak, L. González, A. Maiti,
    Coadsorption of sodium and SO2 on MgO(100): alkali promoted S-O bond cleavage,
    Surf. Sci. 477 (2001) L279.
  51. K. Johnson, Q. Ge, B. Sauerhammer, S. Titmuss, D. A. King,
    The structure of carbon adsorbed on Ir{100}: LEED I-V analysis and benchmarking of DFT,
    Surf. Sci. 478 (2001) 49.
  52. P. J. D. Lindan, N. M. Harrison,
    The structure of the reduced rutile TiO2 (100) 1 x 3 reconstruction,
    Surf. Sci. 479 (2001) L375.
  53. S. L. Molodtsov, W. Schneider, A. B. Preobrajenski, J. Boysen, M. Richter, T. Chassé, C. Laubschat,
    Electronic structure and surface reconstruction of DyNi films grown on W(110),
    Surf. Sci. 482-485 (2001) 746.
  54. S. J. Jenkins, D. A. King,
    Comparative theory of missing-row reconstructions: Pt{110}, Pt{211} and Pt{311},
    Surf. Sci. 494 (2001) 159.
  55. S. J. Jenkins, D. A. King,
    Minority metallic surface states of a half-metallic ferrimagnet,
    Surf. Sci. 494 (2001) L793.
  56. C. Engler, J. Ditmar, T. Chassé,
    Stability of sulfur induced reconstructions on InP(001) surfaces,
    Surf. Sci. 495 (2001) 55.
  57. Y. Imai, M. Mukaida, T. Tsunoda,
    Calculation of electronic energy and density of state of iron-disilicides using a total-energy pseudopotential method, CASTEP,
    Thin Solid Films 381 (2001) 176.
  58. J. A. Rodriguez, J. Hrbek, J. Dvorak, T. Jirsak, A. Maiti,
    Interaction of sulfur with TiO2 (110): photoemission and density-functional studies,
    Chem. Phys. Lett. 336 (2001) 337.
  59. B. Winkler, C. J. Pickard, V. Milman, G. Thimm,
    Systematic prediction of crystal structures,
    Chem. Phys. Lett. 337 (2001) 36.
  60. B. Winkler, M. Hytha, U. Hantsch, V. Milman,
    Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4 [Si4O4N6]O,
    Chem. Phys. Lett. 343 (2001) 622.
  61. Y. Hara, N. T. Hashimoto, M. Nagaoka,
    Ab initio study of ammonia adsorption states on an ice surface I: structures, adsorption energies and linear dependences on coverage ratio,
    Chem. Phys. Lett. 348 (2001) 107.
  62. J. Choi, S. M. Lee, Y. C. Choi, Y. H. Lee, J. C. Jiang,
    Electronic band dispersion of vertically aligned multiwall-carbon nanotubes,
    Chem. Phys. Lett. 349 (2001) 185.
  63. N. T. Hashimoto, Y. Hara, M. Nagaoka,
    Ab initio study of ammonia adsorption states on an ice surface II: theoretical characterization of the surface bound state,
    Chem. Phys. Lett. 350 (2001) 141.
  64. K. Sohlberg, S. T. Pantelides, S. J. Pennycook,
    Surface Reconstruction and the Difference in Surface Acidity between gamma- and eta-Alumina,
    J. Amer. Chem. Soc. 123 (2001) 26.
  65. C. J. Zhang, P. Hu,
    CO Oxidation on Pd(100) and Pd(111): A Comparative Study of Reaction Pathways and Reactivity at Low and Medium Coverages,
    J. Amer. Chem. Soc. 123 (2001) 1166.
  66. A. Michaelides, P. Hu,
    Catalytic water formation on platinum: A first-principles study,
    J. Amer. Chem. Soc. 123 (2001) 4235.
  67. K. Sohlberg, S. T. Pantelides, S. J. Pennycook,
    Interactions of hydrogen with CeO2 ,
    J. Amer. Chem. Soc. 123 (2001) 6609.
  68. J. A. Rodriguez, T. Jirsak, G. Liu, J. Hrbek, J. Dvorak, A. Maiti,
    Chemistry of NO2 on Oxide Surfaces: Formation of NO3 on TiO2 (110) and NO2 <-> O Vacancy Interactions,
    J. Amer. Chem. Soc. 123 (2001) 9597.
  69. F. Borget, T. Chiavassa, A. Allouche, F. Marinelli, J.-P. Aycard,
    Cyanoacetylene Adsorption on Amorphous and Crystalline Water Ice Films: Investigation through Matrix Isolation and Quantum Study,
    J. Amer. Chem. Soc. 123 (2001) 10668.
  70. S. Stackhouse, P. V. Coveney, E. Sandré,
    Plane-Wave Density Functional Theoretic Study of Formation of Clay-Polymer Nanocomposite Materials by Self-Catalyzed in Situ Intercalative Polymerization,
    J. Amer. Chem. Soc. 123 (2001) 11764.
  71. Z. P. Liu, P. Hu,
    An Insight into Alkali Promotion: A Density Functional Theory Study of CO Dissociation on K/Rh(111),
    J. Amer. Chem. Soc. 123 (2001) 12596.
  72. L. Cronin, S. J. Clark, S. Parsons, T. Nakamura, N. Robertson,
    Unique structural topologies involving metal-metal and metal-sulfur interactions: salts of [Ni(C3 S5 )2 ] x- with cis - anti - cis -dicyclohexyl-18-crown-6 complexed counter ions,
    J. Chem. Soc. Dalton Trans. No. 8 (2001) 1347.
  73. M. S. Islam, R. A. Davies, J. D. Gale,
    Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide,
    Chemical Communications No. 7 (2001) 661.
  74. D. C. Sorescu, D. L. Thompson,
    Classical and quantum mechanical studies of crystalline ammonium nitrate,
    J. Phys. Chem. A 105 (2001) 720.
  75. D. C. Sorescu, D. L. Thompson,
    Quantum mechanical studies of pressure effects in crystalline ammonium dinitramide,
    J. Phys. Chem. A 105 (2001) 7413.
  76. E. M. King, S. J. Clark, C. F. Verdozzi, G. J. Ackland,
    Interaction between Metallic p Orbitals and the pi-Orbitals of Organic Molecules: The Binding between Ethylene and Aluminum,
    J. Phys. Chem. B 105 (2001) 641.
  77. A. Chatterjee, H. Hayashi, T. Iwasaki,
    First principle study to correlate location and activity of ruthenium oxide incorporated in alkali-metal hexatitanates,
    J. Phys. Chem. B 105 (2001) 3463.
  78. J. A. Rodriguez, M. Pérez, T. Jirsak, L. González, A. Maiti, J. Z. Lareze,
    DeNO x Reactions on MgO(100), Zn x Mg 1 - x O(100), Cr x Mg 1 - x O(100), and Cr2O3 (0001): Correlation between Electronic and Chemical Properties of Mixed-Metal Oxides,
    J. Phys. Chem. B 105 (2001) 5497.
  79. J. Olander, K. Larsson,
    Influence of Adsorbed Species on the Reconstruction of 4H-SiC(0001) Surfaces,
    J. Phys. Chem. B 105 (2001) 7619.
  80. G. Liu, J. A. Rodriguez, J. Hrbek, J. Dvorak, C. H. F. Peden,
    Electronic and Chemical Properties of Ce0.8Zr0.2O2 (111) Surfaces: Photoemission, XANES, Density-Functional, and NO2 Adsorption Studies,
    J. Phys. Chem. B 105 (2001) 7762.
  81. F. Pichierri, T. Iitaka, T. Ebisuzaki, M. Kawai, D. M. Bird
    First-Principles Pseudo-Potential Study of the Pd(110)-c(2×2)-Ethylene Adsorption System,
    J. Phys. Chem. B 105 (2001) 8149.
  82. J. D. Gale, A. L. Rohl, V. Milman, M. C. Warren,
    An ab Initio Study of the Structure and Properties of Aluminum Hydroxide: Gibbsite and Bayerite,
    J. Phys. Chem. B 105 (2001) 10236.
  83. C. Manca, C. Martin, A. Allouche, P. Roubin,
    Experimental and theoretical reinvestigation of CO adsorption on amorphous ice,
    J. Phys. Chem. B 105 (2002) 12861.
  84. F. Pichierri, A. Sekine, T. Ebisuzaki,
    Pressure-induced structural change of the tetrafluoro-p-benzoquinone (p-fluoranil) crystal from ab initio total energy calculations,
    Chem. Phys. 264 (2001) 9.
  85. M. A. Neumann, M. R. Johnson, P. G. Radaelli,
    The low temperature phase transition in octane and its possible generalisation to other n -alkanes,
    Chem. Phys. 266 (2001) 53.
  86. C. Engler, A. Hofmann,
    Reaction paths in concurrence: The electro-chemical hydrogen reaction on GaAs(111)A- and GaAs(110) surfaces. A quantumchemical approach,
    Z. Phys. Chem. 215 (2001) 461.
  87. R. Tillinski, C. Näther, B. Winkler, W. Bensch,
    Synthesis and Crystal Structure of K6Ti6S18O: A New Coordination Compound Containing Discrete Ti6O Units in a Chalcogenide Environment,
    Zeit. Anorg. Allgemeine Chemie 627 (2001) 2576.
  88. M. Hytha, I. Stich, J. D. Gale, K. Terakura, M. C. Payne,
    Thermodynamics of Catalytic Formation of Dimethyl Ether from Methanol in Acidic Zeolites,
    Chemistry - A European Journal 7 (2001) 2521.
  89. M. C. Payne, M. Hytha, I. Stich, J. D. Gale, K. Terakura,
    First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst,
    Microporous and Mesoporous Materials 48 (2001) 375.
  90. C. A. Cooper, C. R. Hammond, G. J. Hutchings, S. H. Taylor, D. J. Willock, K. Tabata,
    A combined experimental and theoretical approach to the study of methane activation over oxide catalysts,
    Catalysis Today 71 (2001) 3.
  91. C.-H. Yu, S. Q. Newton, D. M. Miller, B. J. Teppen, L. Schäfer,
    Ab initio study of the nonequivalence of adsorption of D- and L-peptides on clay mineral surfaces,
    Structural Chemistry 12 (2001) 393.
  92. V. Milman, M. C. Warren,
    Elasticity of hexagonal BeO,
    J. Phys.: Cond. Matt. 13 (2001) 241.
  93. V. Milman, M. C. Warren,
    Elastic properties of TiB2 and MgB2 ,
    J. Phys.: Cond. Matt. 13 (2001) 5585.
  94. A. I. Al-Sharif, M. Abu-Jafar, A. Qteish
    Structural and electronic structure properties of FeSi: the driving force behind the stability of the B20 phase,
    J. Phys.: Cond. Matt. 13 (2001) 2807.
  95. J. A. Chisholm, P. D. Bristowe,
    Computational study of the effect of Al and In on the formation energies and acceptor levels of Mg and C dopants in GaN,
    J. Phys.: Cond. Matt. 13 (2001) 8875.
  96. S. Jenkins, I. Morrison
    The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods,
    J. Phys.: Cond. Matt. 13 (2001) 9207.
  97. J. M. Carlsson, B. Hellsing, H. S. Domingos, P. D. Bristowe,
    Electronic properties of a grain boundary in Sb-doped ZnO,
    J. Phys.: Cond. Matt. 13 (2001) 9937.
  98. Y. Zhou, Z. Sun, X. Wang, S. Chen,
    Ab initio geometry optimization and ground state properties of layered ternary carbides Ti3MC2 (M = Al, Si and Ge),
    J. Phys.: Cond. Matt. 13 (2001) 10001.
  99. J. Y. Huang, L. C. Tang, M. H. Lee,
    Ab initio study of the structural and optical properties of orthorhombic ternary nitride crystals,
    J. Phys.: Cond. Matt. 13 (2001) 10417.
  100. K. Asokan et al.,
    Electronic structures of Ba1-xCaxTiO3 studied by x-ray absorption spectroscopy and theoretical calculation,
    J. Phys.: Cond. Matt. 13 (2001) 11087.
  101. Q. Chen, B. Sundman,
    Calculation of Debye temperature for crystalline structures - a case study on Ti, Zr, and Hf,
    Acta Materialia 49 (2001) 947.
  102. G. J. Ackland,
    Theory of High Pressure Phases of Group-IV and III-V Semiconductors,
    Phys. Stat. Sol. (b) 223 (2001) 361.
  103. K. Knorr, L. Ehm, M. Hytha, B. Winkler, W. Depmeier,
    The High Pressure Behaviour of SnS2 : X-Ray Powder Diffraction and Quantum Mechanical Calculations up to 10 GPa,
    Phys. Stat. Sol. (b) 223 (2001) 435.
  104. A. Demkov,
    Investigating alternative gate dielectrics: a theoretical approach,
    Phys. Stat. Sol. (b) 226 (2001) 57.
  105. J. Zhao, Q. Qiu, B. Wang, J. Wang, G. Wang,
    Geometric and electronic properties of titanium clusters studied by ultrasoft pseudopotential,
    Sol. State Commun. 118 (2001) 157.
  106. M. Brunelli, A. N. Fitch, A. Jouanneaux, A. J. Mora,
    Crystal and molecular structures of norbornene,
    Z. Kristallogr. 216 (2001) 51.
  107. B. Winkler, M. Hytha, M. C. Warren, V. Milman, J. Gale, J. Shreuer,
    Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite,
    Z. Kristallogr. 216 (2001) 67.
  108. V. Milman, B. Winkler,
    Prediction of hydrogen positions in complex structures,
    Z. Kristallogr. 216 (2001) 99.
  109. K. Knorr, B. Winkler, V. Milman,
    Compression mechanism of cubic silica sodalite [Si12O24]: a first principles study of the I m 3 m to I 143 m phase transition,
    Z. Kristallogr. 216 (2001) 495.
  110. V. Milman, E. V. Akhmatskaya, R. H. Nobes, B. Winkler, C. J. Pickard, J. A. White,
    Systematic ab initio study of the compressibility of silicate garnets,
    Acta Crystallogr. B 57 (2001) 163.
  111. J. A. Kaduk, J. A. Hanko,
    Salts of aromatic carboxylates: the crystal structures of nickel(II) and cobalt(II) 2,6-naphthalenedicarboxylate tetrahydrate,
    J. Appl. Crystallogr. 34 (2001) 710.
  112. K. M. Rosso, J. R. Rustad,
    Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations,
    Amer. Mineralogist 86 (2001) 312.
  113. B. Winkler, V. Milman, R. H. Nobes,
    A theoretical investigation of the relative stabilities of Fe-free clinozoisite and orthozoisite,
    Phys. Chem. Minerals 28 (2001) 471.
  114. B. Winkler, M. Hytha, C. J. Pickard, V. Milman, M. C. Warren, M. D. Segall,
    Theoretical investigation of bonding in diaspore,
    Eur. J. Mineralogy 13 (2001) 343.
  115. A. Bosenick, M. T. Dove, E. R. Myers, E. J. Palin, C. I. Sainz-Diaz, B. S. Guiton, M. C. Warren, M. S. Craig, S. A. T. Redfern,
    Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions,
    Mineralog. Mag. 65 (2002) 193.
  116. G. J. Ackland, S. J. Clark,
    Ab initio molecular dynamics of liquid carbon disulphide,
    Mol. Phys. 99 (2001) 855.
  117. H. S. Domingos, P. D. Bristowe,
    Electronic structure of twist grain-boundaries in ZnO and the effect of Sb doping,
    Comput. Mater. Sci. 22 (2001) 38.
  118. J. A. Chisholm, P. D. Bristowe,
    Formation energies of metal impurities in GaN,
    Comput. Mater. Sci. 22 (2001) 73.
  119. R. Astala, P. D. Bristowe,
    Ab initio and classical simulations of defects in SrTiO3 ,
    Comput. Mater. Sci. 22 (2001) 81.
  120. L. Bernasconi, M. Wilson, P. A. Madden,
    Cation polarizability from first-principles: Sn 2+ ,
    Comput. Mater. Sci. 22 (2001) 94.
  121. C. J. Pickard, B. Winkler, V. Milman,
    Is there theoretical evidence for a metallic carbon polymorph with space group symmetry Fm-3m at ambient conditions?,
    Diamond and Related Materials 10 (2001) 2225.
  122. M. Ishikawa et al.,
    Nanosized, Starlike Silicon Compounds. Synthesis and Optical Properties of Tris[(tert-butyldimethylsilyl)oligo-thienylenedimethylsilyl] methylsilanes,
    Organometallics 25 (2001) 5331.
  123. M. S. Islam, R. A. Davies, J. D. Gale,
    Proton Migration and Defect Interactions in the CaZrO3 Orthorhombic Perovskite: A Quantum Mechanical Study,
    Chemistry of Materials 13 (2001) 2049.
  124. T. Yildirim, B. Reisner, T. J. Udovic, D. A. Neumann,
    The combined neutron scattering and first-principles study of solid state protonic conductors,
    Solid State Ionics 145 (2001) 429.
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