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GULP Scientific References - 2005

  1. A. Chartier, C. Meis, J.-P. Crocombette, W. J. Weber, and L. R. Corrales,
    Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore,
    Physical Review Letters 94 (2005) 025505 ( abstract )
  2. Julian D. Gale,
    GULP: Capabilities and prospects,
    Z. Kristallogr. 220 (2005) 552–554 ( abstract )
  3. C.R.A. Catlow, S.A. French, A.A. Sokol, J.M. Thomas,
    Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts,
    Philosophical Transactions of the Royal Society A 363 (2005) 913–936 ( abstract )
  4. P. R. Willmott, R. Herger, B. D. Patterson, and R. Windiks,
    Experimental and theoretical study of the strong dependence of the microstructural properties of SrxBa1–xNb2O6 thin films as a function of their composition,
    Physical Review B 71 (2005) 144114 ( abstract )
  5. M. H. Jhon, A. M. Glaeser, and D. C. Chrzan,
    Computational study of stacking faults in sapphire using total energy methods,
    Physical Review B 71 (2005) 214101 ( abstract )
  6. Takashi Oyama, Masato Yoshiya, Hideaki Matsubara, Katsuyuki Matsunaga,
    Numerical analysis of solute segregation at Σ5 (310)/[001] symmetric tilt grain boundaries in Y2O3-doped ZrO2,
    Physical Review B 71 (2005) 224105 ( abstract )
  7. Gianluca Paglia, Andrew L. Rohl, Craig E. Buckley, and Julian D. Gale,
    Determination of the structure of γ-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model,
    Physical Review B 71 (2005) 224115 ( abstract )
  8. Sanghamitra Mukhopadhyay, Peter V. Sushko, A. Marshall Stoneham, and Alexander L. Shluger,
    Correlation between the atomic structure, formation energies, and optical absorption of neutral oxygen vacancies in amorphous silica,
    Physical Review B 71 (2005) 235204 ( abstract )
  9. R. Senesi, D. Colognesi, A. Pietropaolo, T. Abdul-Redah,
    Deep inelastic neutron scattering from orthorhombic ordered HCl: Short-time proton dynamics and anomalous neutron cross sections,
    Physical Review B 72 (2005) 054119 ( abstract )
  10. Yukio Sato, Teruyasu Mizoguchi, Fumiyasu Oba, Yuichi Ikuhara, and Takahisa Yamamoto,
    Arrangement of multiple structural units in a [0001] Σ49 tilt grain boundary in ZnO,
    Physical Review B 72 (2005) 064109 ( abstract )
  11. 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 )
  12. A. W. C. van den Berg, S. T. Bromley, J. C. Wojdel and J. C. Jansen,
    Molecular hydrogen confined within nanoporous framework materials: Comparison of density functional and classical force-field descriptions,
    Physical Review B 72 (2005) 155428 ( abstract )
  13. S. Sen, C. A. Russell, T. Mukerji,
    Point-charge calculation of quadrupolar parameters for bridging oxygen sites in vitreous silica: Structural implications,
    Physical Review B 72 (2005) 174205 ( abstract )
  14. Miguel A. Blanco, Munima B. Sahariah, Huitian Jiang, Aurora Costales, and Ravindra Pandey,
    Energetics and migration of point defects in Ga2O3,
    Physical Review B 72 (2005) 184103 ( abstract )
  15. Andrew L. Goodwin, Matthew G. Tucker, Elizabeth R. Cope, Martin T. Dove and David A. Keen,
    Model-independent extraction of dynamical information from powder diffraction data,
    Physical Review B 72 (2005) 214304 ( abstract )
  16. L. Calderín, D. Dunfield and M. J. Stott,
    Shell-model study of the lattice dynamics of hydroxyapatite,
    Physical Review B 72 (2005) 224304 ( abstract )
  17. P. Chantrenne, J. L. Barrat, X. Blase, J. D. Gale,
    An analytical model for the thermal conductivity of silicon nanostructures,
    Journal of Applied Physics 97 (2005) 104318 ( abstract )
  18. A. W. C. van den Berg, E. Flikkema, J. C. Jansen, S. T. Bromley,
    Self-diffusion of molecular hydrogen in clathrasils compared: Dodecasil 3C versus sodalite,
    Journal of Chemical Physics 122 (2005) 204710 ( abstract )
  19. Chris E. Mohn and Svein Stølen,
    Genetic mapping of the distribution of minima on the potential energy surface of disordered systems,
    Journal of Chemical Physics 123 (2005) 114104 ( abstract )
  20. Said Hamad, C. Richard A. Catlow, Eleonora Spano M. Matxain, and Jesus M. Ugalde,
    Structure and Properties of ZnS Nanoclusters,
    J. Phys. Chem. B 109 (2005) 2703–2709 ( abstract )
  21. Naseem A. Ramsahye and Robert G. Bell,
    Cation Mobility and the Sorption of Chloroform in Zeolite NaY: Molecular Dynamics Study,
    J. Phys. Chem. B 109 (2005) 4738–4747 ( abstract )
  22. Irina Chamritski and Gary Burns,
    Infrared- and Raman-Active Phonons of Magnetite, Maghemite, and Hematite: A Computer Simulation and Spectroscopic Study,
    J. Phys. Chem. B 109 (2005) 4965–4968 ( abstract )
  23. Ota Bludský, Martin Silhan, Petr Nachtigall, T. Bucko, L. Benco, and J. Hafner,
    Theoretical Investigation of CO Interaction with Copper Sites in Zeolites: Periodic DFT and Hybrid Quantum Mechanical/Interatomic Potential Function Study,
    J. Phys. Chem. B 109 (2005) 9631–9638 ( abstract )
  24. Luis Gómez-Hortigüela, Joaquín Pérez-Pariente, Furio Corà, C. Richard A. Catlow, and Teresa Blasco,
    Structure-Directing Role of Molecules Containing Benzyl Rings in the Synthesis of a Large-Pore Aluminophosphate Molecular Sieve: An Experimental and Computational Study,
    J. Phys. Chem. B 109 (2005) 21539–21548 ( abstract )
  25. Said Hamad, Sylvain Cristol, and C. Richard A. Catlow,
    Simulation of the Embryonic Stage of ZnS Formation from Aqueous Solution,
    J. Am. Chem. Soc. 127 (2005) 2580–2590 ( abstract )
  26. May E. Chiu, Ben Slater, and Julian D. Gale,
    Simulating the Dissolution and Growth of Zeolite Beta C,
    Angewandte Chemie International Edition 44 (2005) 1213–1217 ( abstract )
  27. Ana B. Fernández, Mercedes Boronat, Teresa Blasco,
    Establishing a Molecular Mechanism for the Beckmann Rearrangement of Oximes over Microporous Molecular Sieves,
    Angewandte Chemie International Edition 44 (2005) 2370–2372 ( abstract )
  28. Juanfang Ruan, Peng Wu, Ben Slater, and Osamu Terasaki,
    Structure Elucidation of the Highly Active Titanosilicate Catalyst Ti-YNU-1,
    Angewandte Chemie International Edition 44 (2005) 6719–6723 ( abstract )
  29. Jincheng Du and Alastair N. Cormack,
    Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces,
    Journal of the American Ceramic Society 88 (2005) 2532–2539 ( abstract )
  30. C.A.J. Fisher, Y. Iwamoto, M. Asanuma, T. Anyashiki and K. Yabuta,
    Atomistic simulations of oxide ion diffusion in heavily doped lanthanum cobaltite,
    Journal of the European Ceramic Society 25 (2005) 3243–3248 ( abstract )
  31. David S. Coombes, C. Richard A. Catlow, Julian D. Gale, Andrew L. Rohl, and Sarah L. Price,
    Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction,
    Crystal Growth and Design 5 (2005) 879–885 ( abstract )
  32. Thomas C. Lewis, Derek A. Tocher, and Sarah L. Price,
    Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism,
    Crystal Growth and Design 5 (2005) 983–993 ( abstract )
  33. Jin Cai, Xiaoyan Hu, Nanxian Chen,
    Multiple lattice inversion approach to interatomic potentials for compound semiconductors,
    Journal of Physics and Chemistry of Solids 66 (2005) 1256–1263 ( abstract )
  34. Sean D. Fleming, Jonathon R. Morton, Andrew L. Rohl, Chris B. Ward,
    Interatomic Potentials for Simulating MnO2 Polymorphs,
    Molecular Simulation 31 (2005) 25–32 ( abstract )
  35. F. Jones and A. L. Rohl,
    Empirical molecular modelling of crystal growth modifiers,
    Molecular Simulation 31 (2005) 393–398 ( abstract )
  36. German Sastre, Angel Cantin, Maria Jose Diaz-Cabanos and Avelino Corma,
    Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study,
    Chem. Mater. 17 (2005) 545–552 ( abstract )
  37. German Sastre and Julian D. Gale,
    Derivation of an Interatomic Potential for Fluoride-Containing Microporous Silicates and Germanates,
    Chem. Mater. 17 (2005) 730–740 ( abstract )
  38. J. Wu, R. A. Davies, M. S. Islam, and S. M. Haile,
    Atomistic Study of Doped BaCeO3: Dopant Site-Selectivity and Cation Nonstoichiometry,
    Chem. Mater. 17 (2005) 846–851 ( abstract )
  39. M. Saiful Islam, Daniel J. Driscoll, Craig A. J. Fisher, and Peter R. Slater,
    Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO4 Olivine-Type Battery Material,
    Chem. Mater. 17 (2005) 5085–5092 ( abstract )
  40. Christine Kirschhock et al.,
    Characterization of COK-5, Member of a New Family of Zeolite Material with Multiple Channel Systems,
    Chem. Mater. 17 (2005) 5618–5624 ( abstract )
  41. Robert A Jackson and Mario E G Valerio,
    A new interatomic potential for the ferroelectric and paraelectric phases of LiNbO3,
    J. Phys.: Condens. Matter 17 (2005) 837–843 ( abstract )
  42. Asel Sartbaeva, Stephen A Wells, Simon A T Redfern, Richard W Hinton and Stephen J B Reed,
    Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations,
    J. Phys.: Condens. Matter 17 (2005) 1099–1112 ( abstract )
  43. A Senyshyn, H Ehrenberg, L Vasylechko, J D Gale and U Bismayer,
    Computational study of LnGaO3 (Ln = La–Gd) perovskites,
    J. Phys.: Condens. Matter 17 (2005) 6217–6234 ( abstract )
  44. 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 )
  45. Alexandra Simperler et al.,
    Hypothetical binodal zeolitic frameworks,
    Acta Crystallographica B 61 (2005) 263–279 ( abstract )
  46. Haibin Su and David O Welch,
    The effects of space charge, dopants, and strain fields on surfaces and grain boundaries in YBCO compounds,
    Supercond. Sci. Technol. 18 (2005) 24–34 ( abstract )
  47. 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,
    Physics and Chemistry of Minerals 31 (2005) 671–682 ( abstract )
  48. M. Blanchard, K. Wright and J. D. Gale,
    Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model,
    Physics and Chemistry of Minerals 32 (2005) 332–338 ( abstract )
  49. Maria Alfredsson, Furio Cora, John P. Brodholt, Steve C. Parker and G. David Price,
    Crystal morphology and surface structures of orthorhombic MgSiO3 in the presence of divalent impurity ions,
    Physics and Chemistry of Minerals 32 (2005) 379–389 ( abstract )
  50. M. Blanchard, K. Wright and J. D. Gale,
    A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels,
    Physics and Chemistry of Minerals 32 (2005) 585–593 ( abstract )
  51. Ute Hantsch et al.,
    Theoretical investigation of moganite,
    Eur. J. Mineral. 17 (2005) 21–30 ( abstract )
  52. K. Matsunaga et al.,
    HRTEM study on grain boundary atomic structures related to the sliding behavior in alumina bicrystals ,
    Applied Surface Science 241 (2005) 75–79 ( abstract )
  53. F. Oba et al.,
    Effect of boundary plane on the atomic structure of [0001] Σ7 tilt grain boundaries in ZnO,
    Journal of Materials Science 40 (2005) 3067–3074 ( abstract )
  54. J.B. Amaral, M.A. Couto dos Santos, M.E.G. Valerio and R.A. Jackson,
    Computer modelling of BaY2F8: defect structure, rare earth doping and optical behaviour,
    Applied Physics B 81 (2005) 841–846 ( abstract )
  55. C. Meis and A. Chartier,
    Calculation of the threshold displacement energies in UO2 using ionic potentials,
    Journal of Nuclear Materials 341 (2005) 25–30 ( abstract )
  56. B.S. Thomas, N.A. Marks, B.D. Begg,
    Developing pair potentials for simulating radiation damage in complex oxides,
    Nuclear Instruments and Methods in Physics Research B 228 (2005) 288–292 ( abstract )
  57. B.S. Thomas, N.A. Marks, L.R. Corrales and R. Devanathan,
    Threshold displacement energies in rutile TiO2: A molecular dynamics simulation study,
    Nuclear Instruments and Methods in Physics Research B 239 (2005) 191–201 ( abstract )
  58. Feiwu Zhang, Qiren Zhang, Tingyu Liu, Kun Tao,
    Computer simulation of the defect pair VPb–VO in PbWO4 crystals,
    Nuclear Instruments and Methods in Physics Research B 240 (2005) 675–680 ( abstract )
  59. Chris E. Mohn, Mikhail Yu. Lavrentiev, Neil L. Allan, Egil Bakken and Svein Stølen,
    Size mismatch effects in oxide solid solutions using Monte Carlo and configurational averaging,
    Phys. Chem. Chem. Phys. 7 (2005) 1127–1135 ( abstract )
  60. N. S. Phala, G. Klatt, E. van Steen, S. A. French, A. A. Sokol and C. R. A. Catlow,
    The nature of the oxidation states of gold on ZnO,
    Phys. Chem. Chem. Phys. 7 (2005) 2440–2445 ( abstract )
  61. Andrew M. Walker, Julian D. Gale, Ben Slater and Kate Wright,
    Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology,
    Phys. Chem. Chem. Phys. 7 (2005) 3227–3234 ( abstract )
  62. Andrew M. Walker, Julian D. Gale, Ben Slater and Kate Wright,
    Atomic scale modelling of the cores of dislocations in complex materials part 2: applications,
    Phys. Chem. Chem. Phys. 7 (2005) 3235–3242 ( abstract )
  63. Adrian Wander, Christine L. Bailey, Barry G. Searle, Sanghamitra Mukhopadhyay and Nicholas M. Harrison,
    Identification of possible Lewis acid sites on the β-AlF3(100) surface: an ab initio total energy study,
    Phys. Chem. Chem. Phys. 7 (2005) 3989–3993 ( abstract )
  64. Kat F. Austen, Kate Wright, Ben Slater and Julian D. Gale,
    The interaction of dolomite surfaces with metal impurities: a computer simulation study,
    Phys. Chem. Chem. Phys. 7 (2005) 4150–4156 ( abstract )
  65. Francois Bonhomme, James P. Larentzos, Todd M. Alam, Edward J. Maginn, and May Nyman,
    Synthesis, Structural Characterization, and Molecular Modeling of Dodecaniobate Keggin Chain Materials,
    Inorg. Chem. 44 (2005) 1774–17853 ( abstract )
  66. Tom Baikie, M. Saiful Islam and M. Grazia Francesconi,
    Defects in the new oxide-fluoride Ba2PdO2F2: the search for fluoride needles in an oxide haystack,
    J. Mater. Chem. 15 (2005) 119–123 ( abstract )
  67. Craig A. J. Fisher and M. Saiful Islam,
    Mixed ionic/electronic conductors Sr2Fe2O5 and Sr4Fe6O13: atomic-scale studies of defects and ion migration,
    J. Mater. Chem. 15 (2005) 3200–3207 ( abstract )
  68. María M. Martínez-Iñesta, Inmaculada Peral, Thomas Proffen, Raúl F. Lobo,
    A pair distribution function analysis of zeolite beta,
    Microporous and Mesoporous Materials 77 (2005) 55–66 ( abstract )
  69. German Sastre, Angeles Pulido and Avelino Corma,
    An attempt to predict and rationalize relative stabilities and preferential germanium location in Si/Ge zeolites,
    Microporous and Mesoporous Materials 82 (2005) 159–163 ( abstract )
  70. M.L. Maloncy, A.W.C. van den Berg, L. Gora and J.C. Jansen,
    Preparation of zeolite beta membranes and their pervaporation performance in separating di- from mono-branched alkanes,
    Microporous and Mesoporous Materials 85 (2005) 96–103 ( abstract )
  71. Ota Bludský, Petr Nachtigall, avel Čičmanec, Petr Knotek and Roman Bulánek,
    Characterization of the Cu+ sites in MFI zeolites: combined computational and experimental study,
    Catalysis Today 100 (2005) 385–389 ( abstract )
  72. Ville Nieminen, Marek Sierka, Dmitry Yu. Murzin and Joachim Sauer,
    Stabilities of C3-C5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study,
    Journal of Catalysis 231 (2005) 393–404 ( abstract )
  73. E.M. Diniz and C.W.A. Paschoal,
    Structural phase transitions under pressure in rare earth triuorides compounds with tysonite structure,
    Solid State Communications 136 (2005) 538–542 ( abstract )
  74. Mercedes Boronat, Avelino Corma, Michael Renz, German Sastre, Pedro M. Viruela,
    A Multisite Molecular Mechanism for Baeyer-Villiger Oxidations on Solid Catalysts Using Environmentally Friendly H2O2 as Oxidant,
    Chemistry - A European Journal 11 (2005) 6905–6915 ( abstract )
  75. Daniel J. Driscoll, M. Saiful Islam and Peter R. Slater,
    Simulation and conductivity studies of defects and ion transport in Sc2(WO4)3,
    Solid State Ionics 176 (2005) 539–546 ( abstract )
  76. Feiwu Zhang, Qiren Zhang, Yuanyuan Sun, Kun Tao,
    Influence in the absorption spectrum of PbWO4 crystal by K+ doping,
    Physica B 355 (2005) 427–431 ( abstract )
  77. Hou Huai-Yu, Chen Guo-Liang and Chen Guang,
    Investigation of multicomponent chemical short-range order in NiZr2,
    Chinese Physics 14 (2005) 802–807 ( abstract )
  78. Joseph N. Grima, Ruben Gatt, Victor Zammit, Andrew Alderson, Kenneth E. Evans,
    On the suitability of empirical models to simulate the mechanical properties of α-cristobalite,
    Xjenza 10 (2005) 24-31 ( article )

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