BIOVIA Materials Studio

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CASTEP Publications - 2000

  1. H. Akbarzadeh, M. Dadsetani, M. Mehrani,
    Electronic and structural properties of BaTe,
    Comput. Mater. Sci. 17 (2000) 81.
  2. D. R. Allan, S. J. Clark, S. Parsons, M. Ruf,
    A high-pressure structural study of propionic acid and the application of CCD detectors in high-pressure single-crystal X-ray diffraction,
    J. Phys.: Cond. Matt. 12 (2000) L613.
  3. A. I. Al-Sharif, A. Qteish, M. Abu-Jafar,
    FP-LAPW and pseudopotential calculations of the structural phase transformations of GaN under high-pressure,
    Sol. St. Commun. 116 (2000) 389.
  4. R. Baxter, P. Reinhardt, N. López, F. Illas,
    The extent of relaxation of the alpha-Al2 O3 (0001) surface and the reliability of empirical potentials,
    Surf. Sci. 445 (2000) 448.
  5. S. Bordiga, G. T. Palomino, A. Zecchina, G. Ranghino, E. Giamello, C. Lamberti,
    Stoichiometric and sodium-doped titanium silicate molecular sieve containing atomically defined -OTiOTiO- chains: Quantum ab initio calculations, spectroscopic properties, and reactivity,
    J. Chem. Phys. 112 (2000) 3859.
  6. D. R. Bowler,
    Structure of atomically perfect lines of bismuth in the Si(001) surface,
    Phys. Rev. B62 (2000) 7237.
  7. D. R. Bowler, J. H. G. Owen, C. M. Goringe, K. Miki, G. A. D. Briggs,
    An experimental-theoretical study of the behaviour of hydrogen on the Si(001) surface,
    J. Phys.: Cond. Matt. 12 (2000) 7655.
  8. P. D. Bristowe, H. S. Domingos,
    Theoretical Investigations of Interfaces in Electroceramic Materials,
    Adv. Eng. Mater. 2 (2000) 497.
  9. J. P. Brodholt,
    Pressure-induced changes in the compression mechanism of aluminous perovskite in the Earth's mantle,
    Nature No 6804 (2000) 620.
  10. J. P. Brodholt, K. Refson,
    An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening,
    J. Geophys. Res. - Solid Earth 105 (2000) 18977.
  11. J. R. Buckland, W. Allison,
    Determination of the helium/Si(111)-(1×1)H potential,
    J. Chem. Phys. 112 (2000) 970.
  12. R. Buczko, S. J. Pennycook, S. T. Pantelides,
    Bonding Arrangements at the Si-SiO2 and SiC-SiO2 Interfaces and a Possible Origin of their Contrasting Properties,
    Phys. Rev. Lett. 84 (2000) 943.
  13. P. A. Carvalho, H. S. D. Haarsma, B. J. Kooi, P. M. Bronsveld, J. Th. M. De Hosson,
    HRTEM study of Co 7 W 6 and its typical defect structure,
    Acta Mater. Met. 48 (2000) 2703.
  14. A. Chatterjee, T. Iwasaki, T. Ebina,
    A Novel Method to Correlate Layer Charge and the Catalytic Activity of 2:1 Dioctahedral Smectite Clays in Terms of Binding the Interlayer Cation Surrounded by Monohydrate,
    J. Phys. Chem. A 104 (2000) 8216.
  15. M. Chen, C. M. Friend, E. Kaxiras,
    A density functional theory study of site-specific methyl reaction on MoO3 (010): The effects of methyl coverage,
    J. Chem. Phys. 112 (2000) 9617.
  16. C. Cheng, K. Kunc, M. H. Lee,
    Structural relaxation and longitudinal dipole moment of SrTiO3 (001)(1×1) surfaces,
    Phys. Rev. B62 (2000) 10409.
  17. J. A. Chisholm, P. D. Bristowe,
    Stacking fault energies in Si doped GaN: A first principles study,
    Appl. Phys. Lett. 77 (2000) 534.
  18. S. J. Clark, P. R. L. Markwick, G. J. Ackland, J. Crain,
    Short-Time Reorientational Processes in Molecular Fluids,
    Europhys. Lett. 49 (2000) 34.
  19. E. Cockayne, K. M. Rabe,
    Pressure Dependence of Instabilities in Perovskite PbZrO3 ,
    J. Phys. Chem. Sol. 61 (2000) 305.
  20. G. Duscher, J. Buban, N. D. Browning, M. F. Chisholm, S. J. Pennycook,
    The Electronic Structure of Pristine and Doped (100) Tilt Grain Boundaries in SrTiO3 ,
    Interface Sci. 8 (2000) 199.
  21. A. Esteve, M. Djafari Rouhani, Ph. Farous, D. Esteve,
    Modeling of the silicon (100) thermal oxidation: from quantum to macroscopic formulation,
    Mater. Sci. Semicond. Process. 3 (2000) 47.
  22. S. Fleming, A. Rohl, M.-Y. Lee, J. Gale, G. Parkinson,
    Atomistic modelling of gibbsite: surface structure and morphology,
    J. Cryst. Growth 209 (2000) 159.
  23. Q. Ge, R. Kose, D. A. King,
    Adsorption energetics and bonding from femtomole calorimetry and from first principles theory,
    Adv. Catalysis 45 (2000) 207.
  24. Q. Ge, S. J. Jenkins, D. A. King,
    Localisation of adsorbate-induced demagnetisation: CO chemisorbed on Ni{110},
    Chem. Phys. Lett. 327 (2000) 125.
  25. P. Ghozes, K. M. Rabe,
    Microscopic model of ferroelectricity in stress-free PbTiO3 ultrathin films,
    Appl. Phys. Lett. 76 (2000) 2767.
  26. N. A. Hill, U. Waghmare,
    First-principles study of strain-electronic interplay in ZnO: Stress and temperature dependence of the piezoelectric constants,
    Phys. Rev. B62 (2000) 8802.
  27. H. C. Hsueh, C. C. Lee, C. W. Wang, J. Crain,
    Compression Mechanisms in the Anisotropically Bonded Elements Se and Te,
    Phys. Rev. B62 (2000) 3851.
  28. Y. Imai, M. Mukaida, T. Tsunoda,
    Comparison of density of states of transition metal disilicides and their related compounds systematically calculated by a first-principle pseudopotential method using plane-wave basis,
    Intermetallics 8 (2000) 381.
  29. S. Jenkins, I. Morrison,
    The chemical character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities,
    Chem. Phys. Lett. 317 (2000) 97.
  30. S. J. Jenkins, D. A. King,
    Adsorbate/substrate bonding in Co{10-10}/K-c(2×2) elucidated through first-principles theory,
    Chem. Phys. Lett. 317 (2000) 372.
  31. S. Jenkins, I. Morrison, D. K. Ross,
    Symmetry classification of the projected vibrational density of states in ice VIII from ab initio methods,
    J. Phys.: Cond. Matt. 12 (2000) 815.
  32. S. J. Jenkins, D. A. King,
    A Role for Induced Molecular Polarization in Catalytic Promotion: CO Coadsorbed with K on Co{10-10},
    J. Amer. Chem. Soc. 122 (2000) 10610.
  33. P. T. Jochym, K. Parlinski,
    Ab initio lattice dynamics and elastic constants of ZrC,
    Eur. Phys. J. B15 (2000) 265.
  34. M. R. Johnson, G. J. Kearley,
    Quantitative atom-atom potentials from rotational tunneling: Their extraction and their use,
    Ann. Rev. Phys. Chem. 51 (2000) 297.
  35. K. Johnson, Q. Ge, S. Titmuss, D. A. King,
    Unusual bridged site for adsorbed oxygen adatoms: Theory and experiment for Ir{100}-(1×2)-O,
    J. Chem. Phys. 112 (2000) 10460.
  36. A. Kahle, B. Winkler, C. Griewatsch, V. Milman,
    Experimental and Theoretical High Pressure Study of beta-Cs2SO4 ,
    Z. Kristallogr. 215 (2000) 17.
  37. L. N. Kantorovich, A. L. Shluger, P. V. Sushko, A. M. Stoneham,
    The prediction of metastable impact electronic spectra (MIES): perfect and defective MgO(001) surfaces by state-of-the-art methods,
    Surf. Sci. 444 (2000) 31.
  38. T. Kaplan, F. Liu, M. Mostoller, M. F. Chisholm, V. Milman,
    First-principles Study of Impurity Segregation in Edge Dislocations in Si,
    Phys. Rev. B61 (2000) 1674.
  39. A. A. Kelsey, G. J. Ackland,
    Computational analysis of the high-pressure structures of InSb,
    J. Phys.: Cond. Matt. 12 (2000) 7161.
  40. S. D. Kenny, J. D.C. McConnell, K. Refson,
    The ab initio study of the stability of low temperature Al/Si ordered albite, NaAlSi3O8,
    Amer. Mineralogist 85 (2000) 1681.
  41. S. D. Kenny, I. Goldfarb, E. Akhmatskaya, G. A. D. Briggs,
    Surface reconstructions on the (100) CoSi2 surface,
    Surf. Sci. 465 (2000) 259.
  42. Ç. Kiliç, S. Ciraci, O. Gülseren, T. Yildirim,
    Variable and reversible quantum structures on a single carbon nanotube,
    Phys. Rev. B62 (2000) 16345.
  43. M. Kim, N. D. Browning, K. Sohlberg, S. J. Pennycook, S. T. Pantelides,
    Z-contrast STEM imaging and ab-initio calculations of grain boundaries in SrTiO3 ,
    MRS Proceedings "Interfacial Engineering for Optimized Properties II" 586 (2000) 37, Eds. C. B. Carter, E. L. Hall, S. R. Nutt, C. L. Briant.
  44. Y. Koyama, I. Tanaka, H. Adachi,
    New fluoride cathodes for rechargeable lithium batteries,
    J. Electrochem. Soc. 147 (2000) 3633.
  45. Z. Lin, J. Lin, Z. Wang, C. Chen, M. H. Lee,
    Mechanism for linear and nonlinear optical effects in LiB3O5 , CsB3O5 , and CsLiB6O10 crystals,
    Phys. Rev. B62 (2000) 1757.
  46. J. S. Lin, Y. T. Kuo, M. H. Lee, K. H. Lee, J. C. Chen,
    Density Functional Study of Structural and Electronic Properties of Silane Adsorbed Si(100) Surface,
    J. Mol. Struct. Theochem 469 (2000) 163.
  47. J. S. Lin, Y. T. Kuo, J. C. Chen, M. H. Lee,
    Total energy calculations for silane dissociative chemisorption onto Si(100) and Si(111) surfaces,
    J. Chinese Chem. Soc. 47 (2000) 887
  48. J. S. Lin, Y. T. Kuo,
    Density functional study of silane adsorption onto Si(100) surface,
    Thin Solid Films 370 (2000) 192.
  49. P. J. D. Lindan,
    Water chemistry at the SnO2 (110) surface: the role of inter-molecular interactions and surface geometry,
    Chem. Phys. Lett. 328 (2000) 325.
  50. Z. Lodziana, K. Parlinski, W. Schranz,
    Ab initio calculations of the phase-transition mechanism in potassium thiocyanate,
    Phys. Rev. B62 (2000) 3083.
  51. M. Lynch, P. Hu,
    A density functional theory study of CO and atomic oxygen chemisorption on Pt(111),
    Surf. Sci. 458 (2000) 1.
  52. N. D. McClenaghan, P. Hu, C. Hardacre,
    A density functional theory study of the surface relaxation and reactivity of Cu2O(100),
    Surf. Sci. 464 (2000) 223.
  53. M. Marlo, V. Milman,
    Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals,
    Phys. Rev. B62 (2000) 2899.
  54. P. Mårtensson, K. Larsson, J.-O. Carlsson,
    Atomic layer epitaxy of copper: an ab initio investigation of the CuCl/H2 process. III. Reaction barriers,
    Appl. Surf. Sci. 157 (2000) 92.
  55. Y. Matsuo, M. Nimura, A. Koukitu, Y. Kumagai, H. Seki, S. Takami, M. Kubo, A. Miyamoto,
    Investigation of hydrogen chemisorption on GaAs (111)A Ga surface by in situ monitoring and ab initio calculation,
    Japan. J. Appl. Phys. 39 (2000) 6174.
  56. A. Michaelides, P. Hu,
    A density functional theory study of CH2 and H adsorption on Ni(111),
    J. Chem. Phys. 112 (2000) 6006.
  57. A. Michaelides, P. Hu,
    A first principles study of CH3 dehydrogenation on Ni(111),
    J. Chem. Phys. 112 (2000) 8120.
  58. A. Michaelidis, P. Hu,
    Insight into microscopic reaction pathways in heterogeneous catalysis,
    J. Amer. Chem. Soc. 122 (2000) 9866.
  59. V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya, R. H. Nobes,
    Electronic structure, properties and phase stability of inorganic crystals: A pseudopotential plane-wave study,
    Int. J. Quant. Chem. 77 (2000) 895.
  60. V. Milman, B. Winkler, R. H. Nobes, E. V. Akhmatskaya, C. J. Pickard, J. A. White,
    Garnets: Structure, compressibility, dynamics and disorder,
    J. Metals Mater. No. 7 (2000) 22.
  61. V. Milman, R. H. Nobes, L. V. Akhmatskaya, B. Winkler, C. J. Pickard, J. A. White,
    Ab initio study of structure and compressibility of garnets,
    Properties of Complex Inorganic Solids 2 , Kluwer Academic/Plenum, N.Y. (2000), pp. 417-427, Proc. 2nd International Alloy Conference, Davos, ed. A. Meike, A.Gonis, P. E. A. Turchi, and K. Rajan
  62. L. Mitas, J. C. Grossman, I. Stich, J. Tobik,
    Silicon Clusters of Intermediate Size: Energetics, Dynamics, and Thermal Effects,
    Phys. Rev. Lett. 84 (2000) 1479.
  63. B. Molina, L. E. Sansores,
    Electronic structure of Ge3N4 possible structures,
    Int. J. Quant. Chem. 80 (2000) 249.
  64. K. Moriguchi, M. Yonemura, A. Shintani, S. Yamanaka,
    Electronic structures of Na 8 Si 46 and Ba 8 Si 46 ,
    Phys. Rev. B61 (2000) 9859.
  65. M. Nimura, A. Yamada, S. Takami, M. Kubo, A. Miyamoto,
    Ab Initio Study for Si-H Bond Vibration on the Surface of Silicon Vacancy,
    Japan. J. Appl. Phys. 39 (2000) 4292.
  66. Y. M. Niquet, G. Allan, C. Delerue, M. Lannoo,
    Quantum confinement in germanium nanocrystals,
    Appl. Phys. Lett. 77 (2000) 1182.
  67. R. H. Nobes, E. V. Akhmatskaya, V. Milman, B. Winkler, C. J. Pickard,
    Structure and properties of aluminosilicate garnets and katoite: An ab initio study,
    Comput. Mater. Sci. 17 (2000) 141.
  68. R. H. Nobes, E. V. Akhmatskaya, V. Milman, J. A. White, B. Winkler, C. J. Pickard,
    An ab initio study of hydrogarnets,
    Amer. Mineralogist 85 (2000) 1706.
  69. I. I. Oleinik, E. Yu. Tsymbal, D. G. Pettifor,
    Structural and electronic properties of Co/Al2O3/Co magnetic tunnel junction from first principles,
    Phys. Rev. B62 (2000) 3952.
  70. K. Parlinski, J. Lazewski, Y. Kawazoe,
    Ab initio studies of phonons in MgO by the direct method including LO mode,
    J. Phys. Chem. Sol. 61 (2000) 87.
  71. R. Pérez, P. Gumbsch,
    Directional Anisotropy in the Cleavage Fracture of Silicon,
    Phys. Rev. Lett. 84 (2000) 5347.
  72. R. Pérez, P. Gumbsch,
    An ab initio study of the cleavage anisotropy in silicon,
    Acta Mater. Met. 48 (2000) 4517.
  73. C. J. Pickard, B. Winkler, R. K. Chen, M. C. Payne, M. H. Lee, J. S. Lin, J. A. White, V. Milman, D. Vanderbilt,
    Structural properties of lanthanide and actinide compounds within the planewave pseudopotential approach,
    Phys. Rev. Lett. 85 (2000) 5122.
  74. A. B. Preobrajenski, T. Chassé,
    Atomic and electronic structure of epitaxial PbS on InP(110) and InP(001),
    Appl. Surf. Sci. 166 (2000) 201.
  75. A. Qteish, A. Munoz,
    Ab Initio Study of the Phase Transformations of ZnSe under High Pressure: Stability of the Cinnabar and SC16 Phases,
    J. Phys.: Cond. Matt. 12 (2000) 1705.
  76. K. M. Rabe, P. Ghozes,
    Ferroelectricity in PbTiO3 thin films: A first principles approach,
    J. Electroceramics 4 (2000) 379.
  77. T. T. Rantala, T. S. Rantala, V. Lantto,
    Electronic structure of SnO2 (110) surface,
    Mater. Sci. Semicond. Process. 3 (2000) 103.
  78. S. K. Reed, G. J. Ackland,
    Theoretical and computational study of high-pressure structures in barium,
    Phys. Rev. Lett. 84 (2000) 5580.
  79. A. P. Rendell, A. Bliznyuk, T. Huber, R. H. Nobes, E. V. Akhmatskaya, H. A. Früchtl, P. W. C. Kung, V. Milman, H. Lung,
    Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software,
    Parallel Computing 26 (2000) 887.
  80. P. R. Richardson, S. P. Bates, J. Crain, A. C. Jones,
    Structure and properties of isolated liquid crystal molecules: jet spectroscopy and ab initio calculations of 4-cyanobiphenyl,
    Liquid Crystals 27 (2000) 845.
  81. J. A. Rodriguez, J. C. Hanson, S. Chaturvedi, A. Maiti, J. L. Brito,
    Phase Transformations and Electronic Properties in Mixed-Metal Oxides: Experimental and Theoretical Studies on the Behavior of NiMoO4 and MgMoO4 ,
    J. Chem. Phys. 112 (2000) 935.
  82. J. A. Rodriguez, T. Jirsak, S. Sambasivan, D. Fischer, A. Maiti,
    Chemistry of NO2 on CeO2 and MgO: Experimental and theoretical studies on the formation of NO3 ,
    J. Chem. Phys. 112 (2000) 9929.
  83. J. A. Rodriguez, J. Hrbek, M. Kuhn, T. Jirsak, S. Chaturvedi, A. Maiti,
    Interaction of sulfur with Pt(111) and Sn/Pt(111): Effects of coverage and metal-metal bonding on reactivity toward sulfur,
    J. Chem. Phys. 113 (2000) 11284.
  84. J. A. Rodriguez, T. Jirsak, J.-Y. Kim, J. Z. Larese, A. Maiti,
    Interaction of NO and NO2 with MgO(100): photoemission and density-functional studies,
    Chem. Phys. Lett. 330 (2000) 475.
  85. J. A. Rodriguez, T. Jirsak, M. Pérez, S. Chaturvedi, M. Kuhn, L. González, A. Maiti,
    Studies on the Behavior of Mixed-Metal Oxides and Desulfurization: Reaction of H2S and SO2 with Cr2O3 (0001), MgO(100), and CrxMg1-xO(100),
    J. Amer. Chem. Soc. 122 (2000) 12362.
  86. J. A. Rodriguez, A. Maiti,
    Adsorption and decomposition of H2S on MgO(100), NiMgO(100), and ZnO(0001) surfaces: A first-principles density functional study,
    J. Phys. Chem. B 104 (2000) 3630.
  87. J. A. Rodriguez, T. Jirsak, A. Freitag, J. Z. Larese, A. Maiti,
    Interaction of SO2 with MgO(100) and Cu/MgO(100): Decomposition reactions and the formation of SO3 and SO4 ,
    J. Phys. Chem. B 104 (2000) 7439.
  88. J. A. Rodriguez, J. C. Hanson, S. Chaturvedi, A. Maiti, J. L. Brito,
    Studies on the behavior of mixed-metal oxides: Structural, electronic, and chemical properties of β-FeMoO4 ,
    J. Phys. Chem. B 104 (2000) 8145.
  89. E. Ruiz, P. Alemany, J. Llanos, S. Alvarez,
    The coloring problem in Ba2Cu3VS6,
    J. Chem. Soc. Dalton Trans. No. 7 (2000) 1009.
  90. É. Sandré, C. J. Pickard, C. Colliex,
    What are the possible structures for CNx compounds? The example of C3N,
    Chem. Phys. Lett. 325 (2000) 53.
  91. K. Sakata, T. Sato, K. Nakamura, A. Osamura, A. Tachibana,
    Quantum chemical mechanism of oxidation of the hydrogen-terminated Si surface by oxygen anion,
    Appl. Surf. Sci. 159-160 (2000) 392.
  92. S. B. Sinnott, R. F. Wood, J.-H. Cho, Z. Zhang,
    Quantum Size Effects in Metallic Overlayer Epitaxy,
    Japan. J. Appl. Phys. 39 (2000) 4302.
  93. S. B. Sinnott, R. F. Wood, S. J. Pennycook,
    Ab initio calculations of rigid-body displacements at the Sigma5 (210) tilt grain boundary in TiO2 ,
    Phys. Rev. B61 (2000) 15645.
  94. K. Sohlberg, S. J. Pennycook, S. T. Pantelides,
    The bulk and surface structure of gamma-alumina,
    Chem. Eng. Commun. 181 (2000) 107.
  95. D. C. Sorescu, C. N. Rusu, J. T. Yates, Jr.,
    Adsorption of NO on the TiO2 (110) surface: An experimental and theoretical study,
    J. Phys. Chem. B 104 (2000) 4408.
  96. I. Stich, J. Tobik, R. Perez, K. Terakura, S. H. Ke,
    Tip-surface interactions in noncontact atomic force microscopy on reactive surfaces,
    Progr. Surf. Sci. 64 (2000) 179.
  97. K. Suzuki, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kikuchi, N. Yamazaki, M. Mita,
    Structural Properties of LixMn2O4 as Investigated by Molecular Dynamics and Density Functional Theory,
    Japan. J. Appl. Phys. 39 (2000) 4318.
  98. A. Tachibana, K. Nakamura,
    Quantum chemical study of aluminum CVD reaction for titanium nitride (111) surface with terminal fluorine,
    J. Mol. Struct. Theochem 506 (2000) 273.
  99. H. Tamura, H. Zhou, K. Sugisako, Y. Yokoi, S. Takami, M. Kubo, K. Teraishi, A. Miyamoto, A. Imamura, M. N. Gamo, T. Ando,
    Periodic density-functional study on oxidation of diamond (100) surfaces,
    Phys. Rev. B61 (2000) 11025.
  100. H. Tamura, H. Zhou, Y. Hirano, S. Takami, M. Kubo, R. V. Belosludov, A. Miyamoto, A. Imamura, M. N. Gamo, T. Ando,
    First-principle study on reactions of diamond (100) surfaces with hydrogen and methyl radicals,
    Phys. Rev. B62 (2000) 16995.
  101. L.-C. Tang, C.-S. Chang, L.-C. Tang, J. Y. Huang,
    Electronic structure and optical properties of rhombohedral CsGeI3 crystal,
    J. Phys.: Cond. Matt. 12 (2000) 9129.
  102. R. H. Telling, C. J. Pickard, M. C. Payne, J. E. Field,
    Theoretical Strength and Cleavage of Diamond,
    Phys. Rev. Lett. 84 (2000) 5160.
  103. D. I. Thomson, V. Heine, M. C. Payne, N. Marzari, M. W. Finnis,
    Insight into gallium behavior in aluminum grain boundaries from calculation on Sigma=11(113) boundary,
    Acta Mater. Met. 48 (2000) 3623.
  104. E. Y. Tsymbal, I. I. Oleinik, D. G. Pettifor,
    Oxygen-induced positive spin polarization from Fe into the vacuum barrier,
    J. Appl. Phys. 87 (2000) 5230.
  105. I. I. Tupitsyn, A. Deineka, V. Trepakov, L. Jastrabik, S. Kapphan,
    Li-doping effect on the energy structure of KTaO3 ,
    Ferroelectrics 237 (2000) 313.
  106. Y. Wang, K. Scheerschmidt, U. Gösele,
    Theoretical investigations of bond properties in graphite and graphitic silicon,
    Phys. Rev. B61 (2000) 12864.
  107. M. C. Warren, M. T. Dove, S. A. T. Redfern,
    Ab initio simulations of cation ordering in oxides: application to spinel,
    J. Phys.: Cond. Matt. 12 (2000) L43.
  108. M. C. Warren, M. T. Dove, S. A. T. Redfern,
    Disordering of MgAl2O4 spinel from first principles,
    Mineralog. Mag. 64 (2000) 311.
  109. A. Wierzbicki, H. S. Cheung,
    Molecular modeling of inhibition of hydroxyapatite by phosphocitrate,
    J. Mol. Struct. Theochem 529 (2000) 73.
  110. B. Winkler, V. Milman, R. H. Nobes, E. V. Akhmatskaya,
    Bonding and dynamics of Mg in pyrope: A theoretical investigation,
    Amer. Mineralogist 85 (2000) 608.
  111. B. Winkler, M. Chall, C. J. Pickard, V. Milman, J. A. White,
    Structure of Cu 6 PbO 8 ,
    Acta Crystallogr. B 56 (2000) 22.
  112. B. Winkler, J. Zemann, V. Milman,
    Aplanarity of CO3 groups: a theoretical investigation,
    Acta Crystallogr. B 56 (2000) 648.
  113. B. Winkler, M. Chall, C. J. Pickard, V. Milman,
    A computer simulation study of domain walls in NH4Cl,
    J. Phys.: Cond. Matt. 12 (2000) 2093.
  114. D. P. Woodruff, J. Robinson,
    Sb-induced surface stacking faults at Ag(111) and Cu(111) surfaces: density-functional theory results,
    J. Phys.: Cond. Matt. 12 (2000) 7699.
  115. T. Yildirim, S. Ciraci, Ç. Kiliç, A. Buldum,
    First-principles investigation of structural and electronic properties of solid cubane and its doped derivatives,
    Phys. Rev. B62 (2000) 7625.
  116. T. Yildirim,
    Structure and dynamics from combined neutron scattering and first-principles studies,
    Chem. Phys. 261 (2000) 205.
  117. T. Yildirim, O. Gülseren, Ç. Kiliç, S. Ciraci,
    Pressure-induced interlinking of carbon nanotubes,
    Phys. Rev. B62 (2000) 12648.
  118. K. Yoshizawa, T. Yumura, T. Yamabe, S. Bandow,
    The Role of Orbital Interactions in Determining the Interlayer Spacing in Graphite Slabs,
    J. Amer. Chem. Soc. 122 (2000) 11871.
  119. Y. Zhou, Z. Sun,
    Electronic structure and bonding properties of layered machinable Ti2AlC and Ti2AlN ceramics,
    Phys. Rev. B61 (2000) 12570.
  120. H. Zhou, H. Tamura, S. Takami, M. Kubo, R. Belosloudov, N. Zhanpeisov, A. Miyamoto,
    Periodic density functional study on adsorption properties of organic molecules on clean Al (111) surface,
    Appl. Surf. Sci. 158 (2000) 38.
  121. Y. Zhou, Z. Sun,
    Electronic structure and bonding properties in layered ternary carbide Ti3SiC2 ,
    J. Phys.: Cond. Matt. 12 (2000) L457.
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