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GULP Scientific References - 2004

  1. Martin D. Foster et al.,
    Chemically feasible hypothetical crystalline networks,
    Nature Materials 3 (2004) 234–238 ( abstract )
  2. Andrew M. Walker, Ben Slater, Julian D. Gale and Kate Wright,
    Predicting the structure of screw dislocations in nanoporous materials,
    Nature Materials 3 (2004) 715–720 ( abstract )
  3. Mark R. Levy, Robin W. Grimes, Kurt E. Sickafus,
    Disorder processes in A3+B3+O3 compounds: implications for radiation tolerance,
    Philosophical Magazine 84 (2004) 533–545 ( abstract )
  4. Naoya Shibata, Fumiyasu Oba, Takahisa Yamamoto, Yuichi Ikuhara,
    Structure, energy and solute segregation behaviour of [110] symmetric tilt grain boundaries in yttria-stabilized cubic zirconia,
    Philosophical Magazine 84 (2004) 2381–2415 ( abstract )
  5. N. N. Kovaleva et al.,
    c-axis lattice dynamics in Bi-based cuprate superconductors,
    Physical Review B 69 (2004) 054511 ( abstract )
  6. R. Devanathan, L. R. Corrales, W. J. Weber, A. Chartier and C. Meis,
    Molecular dynamics simulation of disordered zircon,
    Physical Review B 69 (2004) 064115 ( abstract )
  7. B. S. Thomas, N. A. Marks, and B. D. Begg,
    Empirical variable-charge models for titanium oxides: A study in transferability,
    Physical Review B 69 (2004) 144122 ( abstract )
  8. Kate Wright and Julian D. Gale,
    Interatomic potentials for the simulation of the zinc-blende and wurtzite forms of ZnS and CdS: Bulk structure, properties, and phase stability,
    Physical Review B 70 (2004) 035211 ( abstract )
  9. J. A. Chan, B. Montanari, J. D. Gale, S. M. Bennington, J. W. Taylor and N. M. Harrison,
    Magnetic properties of polymerized C60: The influence of defects and hydrogen,
    Physical Review B 70 (2004) 041403 ( abstract )
  10. Haibin Su, David O. Welch, Winnie Wong-Ng,
    Strain effects on point defects and chain-oxygen order-disorder transition in 123 cuprate compounds,
    Physical Review B 70 (2004) 054517 ( abstract )
  11. T. Trevethan and L. Kantorovich,
    Stochastic mechanism of energy dissipation in noncontact atomic force microscopy studied using molecular dynamics with Langevin boundary conditions,
    Physical Review B 70 (2004) 115411 ( abstract )
  12. Fumiyasu Oba et al.,
    Atomic structure of [0001]-tilt grain boundaries in ZnO: A high-resolution TEM study of fiber-textured thin films,
    Physical Review B 70 (2004) 125415 ( abstract )
  13. A. Hannemann, J. C. Schon, M. Jansen, H. Putz, T. Lengauer,
    Modeling amorphous Si3B3N7: Structure and elastic properties,
    Physical Review B 70 (2004) 144201 ( abstract )
  14. A. Senyshyn, H. Kraus, V. B. Mikhailik, V. Yakovyna,
    Lattice dynamics and thermal properties of CaWO4,
    Physical Review B 70 (2004) 214306 ( abstract )
  15. A. W. C. van den Berg et al.,
    Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite,
    Journal of Chemical Physics 120 (2004) 10285–10289 ( abstract )
  16. Xavier Solans-Monfort et al.,
    Electron hole formation in acidic zeolite catalysts,
    Journal of Chemical Physics 121 (2004) 6034–6041 ( abstract )
  17. Rune Kristensen, S. L. S. Stipp, Keith Refson,
    Modeling steps and kinks on the surface of calcite,
    Journal of Chemical Physics 121 (2004) 8511–8523 ( abstract )
  18. A. W. C. van den Berg, S. T. Bromley, E. Flikkema, and J. C. Jansen,
    Effect of cation distribution on self-diffusion of molecular hydrogen in Na3Al3Si3O12 sodalite: A molecular dynamics study,
    Journal of Chemical Physics 121 (2004) 10209–10216 ( abstract )
  19. Alexandra Simperler, Martin D. Foster, Robert G. Bell, and Jacek Klinowski,
    Hypothetical Uninodal Zeolite Structures: Comparison of AlPO4 and SiO2 Compositions Using Computer Simulation,
    J. Phys. Chem. B 108 (2004) 869–879 ( abstract )
  20. Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kalinichev,
    Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field,
    J. Phys. Chem. B 108 (2004) 1255–1266 ( abstract )
  21. G. Maurin, R. G. Bell, S. Devautour, F. Henn, and J. C. Giuntini,
    Modeling the Effect of Hydration in Zeolite Na+-Mordenite,
    J. Phys. Chem. B 108 (2004) 3739–3745 ( abstract )
  22. Annemieke W. C. van den Berg, Stefan T. Bromley, Naseem Ramsahye, and Thomas Maschmeyer,
    Diffusion of Molecular Hydrogen through Porous Materials: The Importance of Framework Flexibility,
    J. Phys. Chem. B 108 (2004) 5088–5094 ( abstract )
  23. Alexandra Simperler et al.,
    Probing the Acid Strength of Bronsted Acidic Zeolites with Acetonitrile: An Atomistic and Quantum Chemical Study,
    J. Phys. Chem. B 108 (2004) 7152–7161 ( abstract )
  24. German Sastre, Angeles Pulido, Rafael Castaneda, and Avelino Corma,
    Effect of the Germanium Incorporation in the Synthesis of EU-1, ITQ-13, ITQ-22, and ITQ-24 Zeolites,
    J. Phys. Chem. B 108 (2004) 8830–8835 ( abstract )
  25. Michael Brunsteiner and Sarah L. Price,
    Surface Structure of a Complex Inorganic Crystal in Aqueous Solution from Classical Molecular Simulation,
    J. Phys. Chem. B 108 (2004) 12537–12546 ( abstract )
  26. Markéta Davidová, Dana Nachtigallová, Petr Nachtigall, and Joachim Sauer,
    Nature of the Cu+-NO Bond in the Gas Phase and at Different Types of Cu+ Sites in Zeolite Catalysts,
    J. Phys. Chem. B 108 (2004) 13674–13682 ( abstract )
  27. Jan Kucera, Petr Nachtigall, Josef Kotrla, Gabriela Kosova, Jiri Cejka,
    Pyrrole as a Probe Molecule for Characterization of Basic Sites in ZSM-5: A Combined FTIR Spectroscopy and Computational Study,
    J. Phys. Chem. B 108 (2004) 16012–16022 ( abstract )
  28. James P. Larentzos, Abraham Clearfield, Akhilesh Tripathi, and Edward J. Maginn,
    A Molecular Modeling Investigation of Cation and Water Siting in Crystalline Silicotitanates,
    J. Phys. Chem. B 108 (2004) 17560–17570 ( abstract )
  29. V.V. Maslyuk, T. Bredow, and H. Pfnur,
    A potential model for single crystals of the Li2O-B2O3 system based on non-equivalence of boron atoms,
    European Physical Journal B 41 (2004) 281–287 ( abstract )
  30. V.V. Maslyuk, T. Bredow, and H. Pfnur,
    Phonon spectra and heat capacity of Li2B4O7 and LiB3O5 crystals,
    European Physical Journal B 42 (2004) 461–466 ( abstract )
  31. Sigrid C. Tuble, Jamshed Anwar, and Julian D. Gale,
    An Approach to Developing a Force Field for Molecular Simulation of Martensitic Phase Transitions between Phases with Subtle Differences in Energy and Structure,
    J. Am. Chem. Soc. 126 (2004) 396–405 ( abstract )
  32. Louis A. Clark, Marek Sierka, and Joachim Sauer,
    Computational Elucidation of the Transition State Shape Selectivity Phenomenon,
    J. Am. Chem. Soc. 126 (2004) 936–947 ( abstract )
  33. Hiroshi Mizoguchi, Patrick M. Woodward, Song-Ho Byeon, and John B. Parise,
    Polymorphism in NaSbO3: Structure and Bonding in Metal Oxides,
    J. Am. Chem. Soc. 126 (2004) 3175–3184 ( abstract )
  34. Suk Bong Hong et al.,
    Synthesis, Structure Solution, Characterization, and Catalytic Properties of TNU-10: A High-Silica Zeolite with the STI Topology,
    J. Am. Chem. Soc. 126 (2004) 5817–5826 ( abstract )
  35. M. Crina Frincu, Sean D. Fleming, Andrew L. Rohl, and Jennifer A. Swift,
    The Epitaxial Growth of Cholesterol Crystals from Bile Solutions on Calcite Substrates,
    J. Am. Chem. Soc. 126 (2004) 7915–7924 ( abstract )
  36. Martin D. Foster, Olaf Delgado Friedrichs, Robert G. Bell, Filipe A. Almeida Paz and Jacek Klinowski,
    Chemical Evaluation of Hypothetical Uninodal Zeolites,
    J. Am. Chem. Soc. 126 (2004) 9769–9775 ( abstract )
  37. Marek Colligan et al.,
    Synchrotron X-ray Powder Diffraction and Computational Investigation of Purely Siliceous Zeolite Y under Pressure,
    J. Am. Chem. Soc. 126 (2004) 12015–12022 ( abstract )
  38. Teresa Blasco et al.,
    Synthesis, Characterization, and Framework Heteroatom Localization in ITQ-21,
    J. Am. Chem. Soc. 126 (2004) 13414–13423 ( abstract )
  39. A. Senyshyn et al.,
    The crystal structure and thermal expansion of the perovskite-type Nd0.75Sm0.25GaO3: powder diffraction and lattice dynamical studies,
    J. Phys.: Condens. Matter 16 (2004) 253–265 ( abstract )
  40. J M Vail et al.,
    Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN,
    J. Phys.: Condens. Matter 16 (2004) 3371–3378 ( abstract )
  41. G Auffermann et al.,
    Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering,
    J. Phys.: Condens. Matter 16 (2004) 5731–5743 ( abstract )
  42. Asel Sartbaeva, Stephen A Wells and Simon A T Redfern,
    Li+ ion motion in quartz and β-eucryptite studied by dielectric spectroscopy and atomistic simulations,
    J. Phys.: Condens. Matter 16 (2004) 8173–8189 ( abstract )
  43. R A Jackson and M E G Valerio,
    A computational study of the structure, lattice and defect properties of pure and doped F- and OH--topaz,
    J. Phys.: Condens. Matter 16 (2004) S2771–S2779 ( abstract )
  44. D J Wilson, A A Sokol, S A French and C R A Catlow,
    Defect structures in silver chloride,
    J. Phys.: Condens. Matter 16 (2004) S2827–S2838 ( abstract )
  45. E P O'Reilly, A Lindsay and S Fahy,
    Theory of the electronic structure of dilute nitride alloys: beyond the band-anti-crossing model,
    J. Phys.: Condens. Matter 16 (2004) S3257–S3276 ( abstract )
  46. M. Saiful Islam, Peter R. Slater, Julian R. Tolchard and Tim Dinges,
    Doping and defect association in AZrO3(A = Ca, Ba) and LaMO3(M = Sc, Ga) perovskite-type ionic conductors,
    Dalton Trans. (2004) 3061–3066 ( abstract )
  47. Ana M. Ruiz, G. Dezanneau, J. Arbiol, A. Cornet, and Joan R. Morante,
    Insights into the Structural and Chemical Modifications of Nb Additive on TiO2 Nanoparticles,
    Chem. Mater. 16 (2004) 862–871 ( abstract )
  48. Chiara Milanese, Vincenzo Buscaglia, Filippo Maglia, and Umberto Anselmi-Tamburini,
    Disorder and Nonstoichiometry in Synthetic Garnets A3B5O12 (A = Y, Lu-La, B = Al, Fe, Ga). A Simulation Study,
    Chem. Mater. 16 (2004) 1232–1239 ( abstract )
  49. Ricardo Grau-Crespo, Nora H. de Leeuw, and C. Richard A. Catlow,
    Distribution of Cations in FeSbO4: A Computer Modeling Study,
    Chem. Mater. 16 (2004) 1954–1960 ( abstract )
  50. Martijn A. Zwijnenburg et al.,
    Toward Understanding the Thermodynamic Viability of Zeolites and Related Frameworks through a Simple Topological Model,
    Chem. Mater. 16 (2004) 3809–3820 ( abstract )
  51. A. Senyshyn et al.,
    Thermal expansion of the perovskite-type NdGaO3,
    Journal of Alloys and Compounds 382 (2004) 84–91 ( abstract )
  52. Jorge Gulin-Gonzalez and G. B. Suffritti,
    Amorphization of calcined LTA zeolites at high pressure: a computational study,
    Microporous and Mesoporous Materials 69 (2004) 127–134 ( abstract )
  53. Inmaculada Peral, Camille Y. Jones, Saji P. Varkey and Raul F. Lobo,
    Structural comparison of two EUO-type zeolites investigated by neutron diffraction,
    Microporous and Mesoporous Materials 71 (2004) 125–133 ( abstract )
  54. M.M.J. Treacy, I. Rivin, E. Balkovsky, K.H. Randall, M.D. Foster,
    Enumeration of periodic tetrahedral frameworks. II. Polynodal graphs,
    Microporous and Mesoporous Materials 74 (2004) 121–132 ( abstract )
  55. Francisco J. Llopis, German Sastre and Avelino Corma,
    Xylene isomerization and aromatic alkylation in zeolites NU-87, SSZ-33, β, and ZSM-5: molecular dynamics and catalytic studies,
    Journal of Catalysis 227 (2004) 227–241 ( abstract )
  56. G. Maurin, R. G. Bell, S. Devautour, F. Henn and J. C. Giuntini,
    Theoretical prediction of low-frequency vibrations of extra-framework cations in mordenite zeolites,
    Phys. Chem. Chem. Phys. 6 (2004) 182–187 ( abstract )
  57. Scott M. Woodley, Peter D. Battle, Julian D. Gale and C. Richard A. Catlow,
    Prediction of inorganic crystal framework structures. Part 1: Using a genetic algorithm and an indirect approach to exclusion zones,
    Phys. Chem. Chem. Phys. 6 (2004) 1815–1822 ( abstract )
  58. Scott M. Woodley,
    Prediction of inorganic crystal framework structures. Part 2: Using a genetic algorithm and a direct approach to exclusion zones,
    Phys. Chem. Chem. Phys. 6 (2004) 1823–1829 ( abstract )
  59. Roman Bulanek, Pavel Cicmanec, Petr Knotek, Dana Nachtigallova, Petr Nachtigall,
    Localization of Cu+ sites and framework Al positions in high-silica zeolites: Combined experimental and theoretical study,
    Phys. Chem. Chem. Phys. 6 (2004) 2003–2007 ( abstract )
  60. M. T. Buscaglia et al.,
    Amphoteric behaviour of Er3+ dopants in BaTiO3: an Er–LIII edge EXAFS assessment,
    Phys. Chem. Chem. Phys. 6 (2004) 3710–3713 ( abstract )
  61. D. Nachtigallova, P. Nachtigall and O. Bludsky,
    Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5,
    Phys. Chem. Chem. Phys. 6 (2004) 5580–5587 ( abstract )
  62. M. Saiful Islam and R. Andrew Davies,
    Atomistic study of dopant site-selectivity and defect association in the lanthanum gallate perovskite,
    Journal of Materials Chemistry 14 (2004) 86–93 ( abstract )
  63. Catherine L. I. M. White, A. Rabdel Ruiz-Salvador, Dewi W. Lewis,
    Pressure-Induced Hydration Effects in the Zeolite Laumontite,
    Angewandte Chemie International Edition 43 (2004) 469–472 ( abstract )
  64. Antonio Barbon et al.,
    Luminescent Probes of Crystal Growth: Surface Charge and Polar Axis Sense in Dye-Doped Potassium Hydrogen Phthalate,
    Angewandte Chemie International Edition 43 (2004) 5328–5221 ( abstract )
  65. Tetsu Ohsuna et al.,
    Fine Structures of Zeolite-Linde-L (LTL): Surface Structures, Growth Unit and Defects,
    Chemistry - A European Journal 10 (2004) 5031–5040 ( abstract )
  66. Erika J. Palin, Martin T. Dove, Alfonso Hernandez-Laguna, and C. Ignacio Sainz-Diaz,
    A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates,
    American Mineralogist 89 (2004) 164–175 ( abstract )
  67. Erika J. Palin, Martin T. Dove,
    Investigation of Al/Si ordering in tetrahedral phyllosilicate sheets by Monte Carlo simulations,
    American Mineralogist 89 (2004) 176–184 ( abstract )
  68. A. Jones, D. Palmer, M. S. Islam and M. Mortimer,
    Alkali ion migration in albite and K-feldspar,
    Physics and Chemistry of Minerals 31 (2004) 313–320 ( abstract )
  69. V. L. Vinograd et al.,
    Thermodynamics of mixing and ordering in pyrope-grossular solid solution,
    Mineralogical Magazine 68 (2004) 101–121 ( abstract )
  70. Mark R. Levy, Brian C.H. Steel and Robin W. Grimes,
    Divalent cation solution in A3+B3+O3 perovskites,
    Solid State Ionics 175 (2004) 349–352 ( abstract )
  71. H. M. Widatallah and E. A. Moore,
    Defect clusters in titanium-substituted spinel-related lithium ferrite,
    Journal of Physics and Chemistry of Solids 65 (2004) 1663–1667 ( abstract )
  72. Jorg-R. Hill, Clive M. Freeman and Margaretha H. Rossouw,
    Understanding γ-MnO2 by molecular modeling,
    Journal of Solid State Chemistry 177 (2004) 165–175 ( abstract )
  73. Alan Snedden, Philip Lightfoot, Tim Dinges and M. Saiful Islam,
    Defect and dopant properties of the Aurivillius phase Bi4Ti3O12,
    Journal of Solid State Chemistry 177 (2004) 3660–3665 ( abstract )
  74. Cristina Tealdi, M. Saiful Islam, Lorenzo Malavasi, and Giorgio Flor,
    Defect and dopant properties of MgTa2O6,
    Journal of Solid State Chemistry 177 (2004) 4359–4367 ( abstract )
  75. L. Wondraczek, G. Heide and J. Deubener,
    Force-field simulated stability of nanoscopic SiO2 and MgO clusters,
    Journal of Non-Crystalline Solids 345-346 (2004) 738–741 ( abstract )
  76. Alexey A. Sokol, Stefan T. Bromley, Samuel A. French, C. Richard A. Catlow, Paul Sherwood,
    Part IV. Atomic and Molecular Complexes and Clusters - Surfaces and Interfaces Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials,
    International Journal of Quantum Chemistry 99 (2004) 695–712 ( abstract )
  77. Anders Gotte, Kersti Hermansson and Micael Baudin,
    Molecular dynamics simulations of reduced CeO2: bulk and surfaces,
    Surface Science 552 (2004) 273–280 ( abstract )
  78. Julien Dutour, Caroline Mellot-Draznieks, Gerard Ferey,
    Computational Study of Germanate Frameworks,
    Molecular Simulation 30 (2004) 579–585 ( abstract )
  79. G. Maurin, R. G. Bell, P. Senet, S. Devautour-Vinot,
    Static and Dynamic Properties of the Nonframework Cations in Na-Mordenites Zeolite,
    Molecular Simulation 30 (2004) 587–592 ( abstract )
  80. Martijn A. Zwijnenburg, Stefan T. Bromley, Edwin Flikkema and Thomas Maschmeyer,
    Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: from siloxane to silica,
    Chemical Physics Letters 385 (2004) 389–393 ( abstract )
  81. Hyunju Chang, Youngmin Choi, Kijeong Kong and Beyong-Hwan Ryu,
    Atomic and electronic structures of amorphous Al2O3,
    Chemical Physics Letters 391 (2004) 293–296 ( abstract )
  82. C. I. Sainz-Diaz, E. J. Palin, A. Hernandez-Laguna, M. T. Dove,
    Effect of the Tetrahedral Charge on the Order-disorder of the Cation Distribution in the Octahedral Sheet of Smectites and Illites by Computational Methods,
    Clays and Clay Minerals 52 (2004) 357–374 ( abstract )
  83. Jomar B. Amaral, Mario E. G. Valerio, Marcos A. Couto dos Santos and Robert A. Jackson,
    Defect simulation and crystal field studies of Ln3+:LiCaAlF6 and LiSrAlF6,
    Nuclear Instruments and Methods in Physics Research B 218 (2004) 232–235 ( abstract )
  84. Edwin Schauble, George R. Rossman and Hugh P. Taylor, Jr.,
    Theoretical estimates of equilibrium chromium-isotope fractionations,
    Chemical Geology 205 (2004) 99–114 ( abstract )
  85. A. Lindsay and E. P. O'Reilly,
    A tight-binding-based analysis of the band anti-crossing model in GaNxAs1−x,
    Physica E 21 (2004) 901–906 ( abstract )
  86. Sofia Akber-Knutson and Mark S. T. Bukowinski,
    The energetics of aluminum solubility into MgSiO3 perovskite at lower mantle conditions,
    Earth and Planetary Science Letters 220 (2004) 317–330 ( abstract )
  87. K. L. Carter, T. A. Siddiquee, K. L. Murphy and D. W. Bennett,
    The surprisingly elusive crystal structure of sodium metabisulfite,
    Acta Crystallographica B 60 (2004) 155–162 ( abstract )
  88. Craig A. J. Fisher,
    Molecular dynamics simulations of reconstructed NiO surfaces,
    Scripta Materialia 50 (2004) 1045–1049 ( abstract )

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