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GULP Scientific References - 2003

  1. R. A. Brooker et al.,
    The "zero charge" partitioning behaviour of noble gases during mantle melting,
    Nature 423 (2003) 738–741 ( abstract )
  2. J. L. Gavartin and A. M. Stoneham,
    Quantum dots as dynamical systems,
    Phil. Trans. R. Soc. Lond. A 361 (2003) 275–290 ( abstract )
  3. Andrew L. Rohl,
    Computer prediction of crystal morphology,
    Current Opinion in Solid State and Materials Science 7 (2003) 21–26 ( abstract )
  4. Oliver Miesbauer, Martin Gotzinger and Wolfgang Peukert,
    Molecular dynamics simulations of the contact between two NaCl nano-crystals: adhesion, jump to contact and indentation,
    Nanotechnology 14 (2003) 371–376 ( abstract )
  5. M. Beggiora, I. M. Reaney, M. S. Islam,
    Structure of the nanocrystals in oxyfluoride glass ceramics,
    Applied Physics Letters 83 (2003) 467–469 ( abstract )
  6. Naoya Shibata, Fumiyasu Oba, Yamamoto, Taketo Sakuma, Yuichi Ikuhara,
    Grain-boundary faceting at a Σ = 3, [110]/112 grain boundary in a cubic zirconia bicrystal,
    Philosophical Magazine 83 (2003) 2221–2246 ( abstract )
  7. Martin Kilo, Robert Jackson, Gunter Borchardt,
    Computer modelling of ion migration in zirconia,
    Philosophical Magazine 83 (2003) 3309–3325 ( abstract )
  8. K. Matsunaga, H. Nishimura, T. Saito, T. Yamamoto, Y. Ikuhara,
    High-resolution transmission electron microscopy and computational analyses of atomic structures of [0001] symmetric tilt grain boundaries of Al2O3 with equivalent grain-boundary planes),
    Philosophical Magazine 83 (2003) 4071–4082 ( abstract )
  9. Alain Chartier, Constantin Meis, Jean-Paul Crocombette, L. Rene Corrales and William J. Weber,
    Atomistic modeling of displacement cascades in La2Zr2O7 pyrochlore,
    Physical Review B 67 (2003) 174102 ( abstract )
  10. Julian D. Gale and Andrew L. Rohl,
    The General Utility Lattice Program (GULP),
    Molecular Simulation 29 (2003) 291–341 ( abstract )
  11. Marcus Gastreich, Julian D. Gale, Christel M. Marian,
    Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities,
    Physical Review B 68 (2003) 094110 ( abstract )
  12. Alessandro Damin, Silvia Bordiga, Adriano Zecchina, Klaus Doll, Carlo Lamberti,
    Ti-chabazite as a model system of Ti(IV)in Ti-zeolites: A periodic approach,
    Journal of Chemical Physics 118 (2003) 10183–10194 ( abstract )
  13. Scott M. Woodley, Julian D. Gale, Peter D. Battle, C. Richard A. Catlow,
    Oxygen ion migration in orthorhombic LaMnO3-δ,
    Journal of Chemical Physics 119 (2003) 9737–9744 ( abstract )
  14. Ota Bludsky, Martin Silhan, Dana Nachtigallova, Petr Nachtigall,
    Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the "Near Spectroscopic Accuracy": CO Interaction with Cu+/MFI,
    J. Phys. Chem. A 107 (2003) 10381–10388 ( abstract )
  15. Vladimir A. Nasluzov et al.,
    Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method,
    J. Phys. Chem. B 107 (2003) 2228–2241 ( abstract )
  16. Markéta Davidová, Dana Nachtigallová, Roman Bulánek, and Petr Nachtigall,
    Characterization of the Cu+ Sites in High-Silica Zeolites Interacting with the CO Molecule: Combined Computational and Experimental Study,
    J. Phys. Chem. B 107 (2003) 2327–2332 ( abstract )
  17. German Sastre et al.,
    Computational and Experimental Approach to the Role of Structure-Directing Agents in the Synthesis of Zeolites: The Case of Cyclohexyl Alkyl Pyrrolidinium Salts in the Synthesis of , EU-1, ZSM-11, and ZSM-12 Zeolites,
    J. Phys. Chem. B 107 (2003) 5432–5440 ( abstract )
  18. S. T. Bromley, S. A. French, A. A. Sokol, C. R. A. Catlow, and P. Sherwood,
    Metal Cluster Support Interactions in the Cu/ZnO System: A QM/MM Study,
    J. Phys. Chem. B 107 (2003) 7045–7057 ( abstract )
  19. Jose C. Conesa,
    Computer Modeling of Local Level Structures in (Ce, Zr) Mixed Oxide,
    J. Phys. Chem. B 107 (2003) 8840–8853 ( abstract )
  20. Eleonora Spano, Said Hamad, and C. Richard A. Catlow,
    Computational Evidence of Bubble ZnS Clusters,
    J. Phys. Chem. B 107 (2003) 10337–10340 ( abstract )
  21. A. V. Bandura and J. D. Kubicki,
    Derivation of Force Field Parameters for TiO2-H2O Systems from ab Initio Calculations,
    J. Phys. Chem. B 107 (2003) 11072–11081 ( abstract )
  22. Roger C. Baetzold and Hong Yang,
    Computational Study on Surface Structure and Crystal Morphology of γ-Fe2O3: Toward Deterministic Synthesis of Nanocrystals,
    J. Phys. Chem. B 107 (2003) 14357–14364 ( abstract )
  23. Louis A. Clark, Marek Sierka, and Joachim Sauer,
    Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts,
    J. Am. Chem. Soc. 125 (2003) 2136–2141 ( abstract )
  24. T. G. Cooper and N. H. de Leeuw,
    A combined ab initio and atomistic simulation study of the surface and interfacial structures and energies of hydrated scheelite: introducing a CaWO4 potential model,
    Surface Science 531 (2003) 159–176 ( abstract )
  25. Mark Calleja, Martin T Dove and Ekhard K H Salje,
    Trapping of oxygen vacancies on twin walls of CaTiO3: a computer simulation study,
    J. Phys.: Condens. Matter 15 (2003) 2301–2307 ( abstract )
  26. S. A. French, A. A. Sokol, S. T. Bromley, C. R. A. Catlow, P. Sherwood,
    Identification and Characterization of Active Sites and Their Catalytic Processes– the Cu/ZnO Methanol Catalyst: Advances in the Design, Synthesis, and Characterization of Heterogeneous Catalysts,
    Topics in Catalysis 24 (2003) 161–172 ( abstract )
  27. W. van Westrenen et al.,
    Dopant incorporation into garnet solid solutions - a breakdown of Goldschmidt's first rule,
    Chem. Commun. (2003) 786–787 ( abstract )
  28. M. Saiful Islam, Julian R. Tolchard and Peter R. Slater,
    An apatite for fast oxide ion conduction,
    Chem. Commun. (2003) 1486–1487 ( abstract )
  29. Camilla Haavik et al.,
    Heat capacity of SrFeO3-δ; δ = 0.50, 0.25 and 0.15 – configurational entropy of structural entities in grossly non-stoichiometric oxides,
    Dalton Trans. (2003) 361–368 ( abstract )
  30. Roger A. De Souza and Joachim Maier,
    A computational study of cation defects in LaGaO3,
    Phys. Chem. Chem. Phys. 5 (2003) 740–748 ( abstract )
  31. Egil Bakken et al.,
    Order–disorder in grossly non-stoichiometric SrFeO2.50 – a simulation study,
    Phys. Chem. Chem. Phys. 5 (2003) 2237–2243 ( abstract )
  32. Jan Kucera and Petr Nachtigall,
    Coordination of alkali metal ions in ZSM-5: A combined quantum mechanics/interatomic potential function study,
    Phys. Chem. Chem. Phys. 5 (2003) 3311–3317 ( abstract )
  33. Carlos Bauer Boechat, Joice Terra, Jean-Guillaume Eon, Donald E. Ellis and Alexandre Malta Rossi,
    Reduction by hydrogen of vanadium in vanadate apatite solid solutions,
    Phys. Chem. Chem. Phys. 5 (2003) 4290–4298 ( abstract )
  34. Martin D. Foster, Olaf Delgado Friedrichs, Robert G. Bell, Filipe A. Almeida Paz, Jacek Klinowski,
    Structural Evaluation of Systematically Enumerated Hypothetical Uninodal Zeolites,
    Angewandte Chemie International Edition 42 (2003) 3896–3899 ( abstract )
  35. Oliver Warschkow, Donald E. Ellis, Gabriela B. Gonzalez, Thomas O. Mason,
    Defect Structures of Tin-Doped Indium Oxide,
    Journal of the American Ceramic Society 86 (2003) 1700–1706 ( abstract )
  36. Oliver Warschkow, Donald E. Ellis, Gabriela B. Gonzalez, Thomas O. Mason,
    Defect Cluster Aggregation and Nonreducibility in Tin-Doped Indium Oxide,
    Journal of the American Ceramic Society 86 (2003) 1707–1711 ( abstract )
  37. A. Marmier, A. Lozovoi and M. W. Finnis,
    The α-alumina(0001)surface: relaxations and dynamics from shell model and density functional theory,
    Journal of the European Ceramic Society 23 (2003) 2729–2735 ( abstract )
  38. V. B. Dudnikova et al.,
    Effect of Compensation Doping on Chromium Solubility in Forsterite,
    Inorganic Materials 39 (2003) 845–850 ( abstract )
  39. David S Coombes, C Richard A Catlow and Juan M Garces,
    Computational studies of layered silicates,
    Modelling Simul. Mater. Sci. Eng. 11 (2003) 301–306 ( abstract )
  40. Scott M. Woodley, Peter D. Battle, Julian D. Gale, and C. Richard A. Catlow,
    Computer-Simulation Study of the Orthorhombic-Hexagonal Phase Change in Lanthanide Manganates (LnMnO3),
    Chem. Mater. 15 (2003) 1669–1675 ( abstract )
  41. German Sastre and Julian D. Gale,
    Derivation of an Interatomic Potential for Germanium- and Silicon-Containing Zeolites and Its Application to the Study of the Structures of Octadecasil, ASU-7, and ASU-9 Materials,
    Chem. Mater. 15 (2003) 1788–1796 ( abstract )
  42. Gabriele Balducci, M. Saiful Islam, Jan Kaspar, Paolo Fornasiero, and Mauro Graziani,
    Reduction Process in CeO2-MO and CeO2-M2O3 Mixed Oxides: A Computer Simulation Study,
    Chem. Mater. 15 (2003) 3781–3785 ( abstract )
  43. B. Civalleri et al.,
    Cation Selectivity in Alkali-Exchanged Chabazite: An ab Initio Periodic Study,
    Chem. Mater. 15 (2003) 3996–4004 ( abstract )
  44. Julian R. Tolchard, M. Saiful Islam and Peter R. Slater,
    Defect chemistry and oxygen ion migration in the apatite-type materials La9.33Si6O26 and La8Sr2Si6O26,
    J. Mater. Chem. 13 (2003) 1956–1961 ( abstract )
  45. Paul Sherwood et al.,
    QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis,
    Journal of Molecular Structure: THEOCHEMt 632 (2003) 1–28 ( abstract )
  46. M. A. Couto dos Santos, M. E. G. Valerio, R. A. Jackson and J. F. de Lima,
    Predicting the spectroscopic behaviour of Eu3+ in BaLiF3 via defect modelling and crystal field parameter calculations,
    Chemical Physics Letters 369 (2003) 90–94 ( abstract )
  47. E. Flikkema and S. T. Bromley,
    A new interatomic potential for nanoscale silica,
    Chemical Physics Letters 378 (2003) 622–629 ( abstract )
  48. Andrew L. Rohl, Kate Wright and Julian D. Gale,
    Evidence from surface phonons for the (2X1) reconstruction of the (10-14) surface of calcite from computer simulation,
    American Mineralogist 88 (2003) 921–925 ( abstract, paper)
  49. C. Ignacio Sainz-Díaz, Erika J. Palin, Martin T. Dove, and Alfonso Hernández-Laguna,
    Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites,
    American Mineralogist 88 (2003) 1033–1045 ( paper)
  50. Erika J. Palin et al.,
    Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy,
    European Journal of Mineralogy 15 (2003) 893–901 ( abstract )
  51. J. Spencer Braithwaite, Kate Wright, C. Richard A. Catlow,
    A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite,
    Journal of Geophysical Research 108 (2003) 2284 ( abstract )
  52. W. van Westrenen et al.,
    Trace element incorporation into pyrope-grossular solid solutions: an atomistic simulation study,
    Physics and Chemistry of Minerals 30 (2003) 217–229 ( abstract )
  53. E. J. Palin, M. T. Dove, S. A. T. Redfern, C. I. Sainz-Diaz, W. T. Lee,
    Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite,
    Physics and Chemistry of Minerals 30 (2003) 293–304 ( abstract )
  54. C. I. Sainz-Diaz, E. J. Palin, A. Hernandez-Laguna, M. T. Dove,
    Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations,
    Physics and Chemistry of Minerals 30 (2003) 382–392 ( abstract )
  55. T. D. Archer et al.,
    An interatomic potential model for carbonates allowing for polarization effects,
    Physics and Chemistry of Minerals 30 (2003) 416–424 ( abstract )
  56. A. M. Walker, K. Wright and B. Slater,
    A computational study of oxygen diffusion in olivine,
    Physics and Chemistry of Minerals 30 (2003) 536–545 ( abstract )
  57. H.M. Sithole, P.E. Ngoepe and K. Wright,
    Atomistic simulation of the structure and elastic properties of pyrite (FeS2) as a function of pressure,
    Physics and Chemistry of Minerals 30 (2003) 615–619 ( abstract )
  58. M. Javed Akhtar and Shabana Waseem,
    Computational study of scheelite (ZrSiO4) by employing static simulation techniques,
    Solid State Sciences 5 (2003) 541–548 ( abstract )
  59. Craig D. Adam,
    Atomistic modelling of the hydration of CaSO4,
    Journal of Solid State Chemistry 174 (2003) 141–151 ( abstract )
  60. Furio Cora et al.,
    Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes,
    Journal of Solid State Chemistry 176 (2003) 496–529 ( abstract )
  61. R. Shaheen, M. J. Akhtar, M. Nadeem and M. N. Haque,
    Atomistic computer simulation studies of Sr2RuO4 and Ca2RuO4,
    Journal of Physics and Chemistry of Solids 64 (2003) 237–245 ( abstract )
  62. J. Z. Tao and A. W. Sleight,
    Free energy minimization calculations of negative thermal expansion in AlPO4-17,
    Journal of Physics and Chemistry of Solids 64 (2003) 1473–1479 ( abstract )
  63. Neil L. Allan et al.,
    Atomistic simulation of mineral-melt trace-element partitioning,
    Physics of The Earth and Planetary Interiors 139 (2003) 93–111 ( abstract )
  64. Alexandre Corgne, Neil L. Allan and Bernard J. Wood,
    Atomistic simulations of trace element incorporation into the large site of MgSiO3 and CaSiO3 perovskites,
    Physics of The Earth and Planetary Interiors 139 (2003) 113–127 ( abstract )
  65. Edwin A. Schauble, George R. Rossman, and H. P. Taylor, Jr.,
    Theoretical estimates of equilibrium chlorine-isotope fractionations,
    Geochimica et Cosmochimica Acta 67 (2003) 3267–3281 ( abstract )
  66. H. Donald B. Jenkins and David Tudela,
    New Methods To Estimate Lattice Energies: Application to the Relative Stabilities of Bisulfite (HSO3-) and Metabisulfite (S2O52-) Salts,
    J. Chem. Educ. 80 (2003) 1482–1487 ( abstract )
  67. Damien J. Carter, Mark I. Ogden and Andrew L. Rohl,
    Incorporation of Cyano Transition Metal Complexes in KCl Crystals.Experimental and Computational Studies,
    Australian Journal of Chemistry 56 (2003) 675–678 ( abstract )
  68. Iman Saadoune, C. Richard A. Catlow and Furio Cora,
    Site ordering of dopant ions in microporous aluminophosphates - size effects,
    Microporous and Mesoporous Materials 59 (2003) 161–165 ( abstract )

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