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GULP Scientific References - 2000

  1. Scott R. Shannon, Branton J. Campbell, Horia Metiu, Nick P. Blake,
    Cation-vacancy ordering in dehydrated Na6[AlSiO4]6,
    Journal of Chemical Physics 113 (2000) 10215–10225 ( abstract )
  2. Bartolomeo Civalleri and Piero Ugliengo,
    First Principles Calculations of the Adsorption of NH3 on a Periodic Model of the Silica Surface,
    J. Phys. Chem. B 104 (2000) 9491–9499 ( abstract )
  3. L S Barreto, K A Mort, R A Jackson and O L Alves,
    Computer modelling of solid alkali metal carboxylates,
    J. Phys.: Condens. Matter 12 (2000) 9389–9394 ( abstract )
  4. W T Lee, M T Dove and E K H Salje,
    Surface relaxations in hydroxyapatite,
    J. Phys.: Condens. Matter 12 (2000) 9829–9841 ( abstract )
  5. M. Yoshiya, I. Tanaka and H. Adachi,
    Energetical role of modeled intergranular glassy film in Si3N4-SiO2 ceramics,
    Acta Materialia 48 (2000) 4641–4645 ( abstract )
  6. T. Grey et al.,
    A computational exploration of cation locations in high-silica Ca-Chabazite,
    Studies in Surface Science and Catalysis 128 (2000) 89–98
  7. J. Sauer, M. Sierka,
    Combining Quantum Mechanics and Interatomic Potential Functions in Ab Initio Studies of Extended Systems,
    Journal of Computational Chemistry 21 (2000) 1470–1493 ( abstract )
  8. Camilla Haavik, Svein Stolen, Michael Hanfland and C. Richard A. Catlow,
    Effect of defect clustering on the high-pressure behaviour of wustite. High-pressure X-ray diffraction and lattice energy simulations,
    Phys. Chem. Chem. Phys. 2 (2000) 5333–5340 ( abstract )
  9. Ricardo Grau-Crespo, Alejandro G. Peralta, A. Rabdel Ruiz-Salvador, Ariel Gomez and Rafael Lopez-Cordero,
    A computer simulation study of distribution, structure and acid strength of active sites in H-ZSM-5 catalyst,
    Phys. Chem. Chem. Phys. 2 (2000) 5716–5722 ( abstract )
  10. E. Ghobadi and J. A. Capobianco,
    Crystal properties of α-quartz type GeO2,
    Phys. Chem. Chem. Phys. 2 (2000) 5761–5763 ( abstract )
  11. Artem R. Oganov, John P. Brodholt, G. David Price,
    Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO3 perovskite,
    Physics of the Earth and Planetary Interiors 122 (2000) 277–288 ( abstract )
  12. P. Piszora, C.R.A. Catlow, S.M. Woodley, E. Wolska,
    Relationship of crystal structure to interionic interactions in the lithium–manganese spinel oxides,
    Computers and Chemistry 24 (2000) 609–613 ( abstract )
  13. Jorge Gulin-Gonzalez, Jose la Cruz Alcaz, J. M. Lopez Nieto and Carlos de las Pozas,
    A computer simulation study of vanadium substitution in the AlPO4-5 framework,
    J. Mater. Chem. 10 (2000) 2597–2602 ( abstract )
  14. D. Visser, A.R. Monteith, H.R. Rønnow, W.J.A. Maaskant,
    Acoustic phonons in the hexagonal perovskite CsNiCl3 around the Γ-point,
    Physica B 276–278 (2000) 302–304 ( abstract )
  15. 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) 1681–1685 ( abstract )

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