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GULP Scientific References - 2002

  1. N. Shibata, Y. Ikuhara, F. Oba, T. Yamamoto, T. Sakuma,
    Atomic structure and solute segregation of a Σ = 3, [110]/{111} grain boundary in an yttria-stabilized cubic zirconia bicrystal,
    Philosophical Magazine Letters 82 (2002) 393–400 ( abstract )
  2. Joice Terra, Ming Jiang, D.E. Ellis,
    Characterization of electronic structure and bonding in hydroxyapatite: Zn substitution for Ca,
    Philosophical Magazine A 82 (2002) 2357–2377 ( abstract )
  3. Hyunju Chang, Youngmin Choi, Jae Do Lee, Hongsuk Yi,
    Atomic and electronic structures of doped grain boundaries in SrTiO3,
    Applied Physics Letters 81 (2002) 3564–3566 ( abstract )
  4. Alain Chartier, Constantin MeisWilliam J. Weber and L. Rene Corrales,
    Theoretical study of disorder in Ti-substituted La2Zr2O7,
    Physical Review B 65 (2002) 134116 ( abstract )
  5. Antoine Bere and Anna Serra,
    Structure of [0001] tilt boundaries in GaN obtained by simulation with empirical potentials,
    Physical Review B 66 (2002) 085330 ( abstract )
  6. Stefano Fabris, Stefan Nufer, Christian Elsasser, Thomas Gemming,
    Prismatic Σ3 (10-10) twin boundary in α-Al2O3 investigated by density functional theory and transmission electron microscopy,
    Physical Review B 66 (2002) 155415 ( abstract )
  7. A. Zaoui and W. Sekkal,
    Pressure-induced softening of shear modes in wurtzite ZnO: A theoretical study,
    Physical Review B 66 (2002) 174106 ( abstract )
  8. Ming Jiang et al.,
    Fe2+/Fe3+ substitution in hydroxyapatite: Theory and experiment,
    Physical Review B 66 (2002) 224107 ( abstract )
  9. J. Spencer Braithwaite, Peter V. Sushko, Kate Wright, C. Richard A. Catlow,
    Hydrogen defects in Forsterite: A test case for the embedded cluster method,
    Journal of Chemical Physics 116 (2002) 2628–2635 ( abstract )
  10. F. Pascale et al.,
    Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree-Fock and B3-LYP study,
    Journal of Chemical Physics 117 (2002) 5337–5346 ( abstract )
  11. German Sastre, Vicente Fornes, and Avelino Corma,
    On the Preferential Location of Al and Proton Siting in Zeolites: A Computational and Infrared Study,
    J. Phys. Chem. B 106 (2002) 701–708 ( abstract )
  12. C. Sweegers et al.,
    Morphology Prediction of Gibbsite Crystals - An Explanation for the Lozenge-shaped Growth Morphology,
    J. Phys. Chem. B 106 (2002) 1004–1012 ( abstract )
  13. Jose C. Conesa,
    Computer Modeling of allo-Si and allo-Ge Polymorphs,
    J. Phys. Chem. B 106 (2002) 3402–3409 ( abstract )
  14. Andrew M. Fogg, Amal J. Freij, Andrew L. Rohl, Mark I. Ogden, and Gordon M. Parkinson,
    Toward a Fundamental Understanding of Molecular Recognition: A Synthetic and Computational Study of Morphological Control of Ca3Al2(OH)12,
    J. Phys. Chem. B 106 (2002) 5820–5826 ( abstract )
  15. Said Hamad, Sylvain Cristol, and C. Richard A. Catlow,
    Surface Structures and Crystal Morphology of ZnS: Computational Study,
    J. Phys. Chem. B 106 (2002) 11002–11008 ( abstract )
  16. Stephen A Wells, Martin T Dove and Matthew G Tucker,
    Finding best-fit polyhedral rotations with geometric algebra,
    J. Phys.: Condens. Matter 14 (2002) 4567–4584 ( abstract )
  17. Erika J Palin, Kostya O Trachenko and Martin T Dove,
    Computer simulation study of low-energy excitations of silicate glasses,
    J. Phys.: Condens. Matter 14 (2002) 4857–4879 ( abstract )
  18. A Marmier and M W Finnis,
    Dynamics and free energy of α-alumina (0001) surfaces: I. Semi-empirical model,
    J. Phys.: Condens. Matter 14 (2002) 7797–7810 ( abstract )
  19. Stéphanie Girard, Julian D. Gale, Caroline Mellot-Draznieks, and Gérard Férey,
    Framework Stability of Nanoporous Inorganic Structures upon Template Extraction and Calcination: A Theoretical Study of Gallophosphate Polymorphs,
    J. Am. Chem. Soc. 124 (2002) 1040–1051 ( abstract )
  20. Dean C. Sayle, S. Andrada Maicaneanu, and Graeme W. Watson,
    Atomistic Models for CeO2(111), (110), and (100) Nanoparticles, Supported on Yttrium-Stabilized Zirconia,
    J. Am. Chem. Soc. 124 (2002) 11429–11439 ( abstract )
  21. Caroline Mellot-Draznieks, Stéphanie Girard, and Gérard Férey,
    Novel Inorganic Frameworks Constructed from Double-Four-Ring (D4R) Units: Computational Design, Structures, and Lattice Energies of Silicate, Aluminophosphate, and Gallophosphate Candidates,
    J. Am. Chem. Soc. 124 (2002) 15326–15335 ( abstract )
  22. Ricardo Grau-Crespo, Enrique Acuay and A. Rabdel Ruiz-Salvador,
    A free energy minimisation study of the monoclinic-orthorhombic transition in MFI zeolite,
    Chem. Commun. (2002) 2544–2545 ( abstract )
  23. Tanya Gibbs and Dewi W. Lewis,
    Simultaneous occupation of SI and SI' cation sites in dehydrated zeolite LSX,
    Chem. Commun. (2002) 2660–2661 ( abstract )
  24. S. A. French, C. R. A. Catlow, R. J. Oldman, S. C. Rogers and S. A. Axon,
    Solubility of cerium in LaCoO3-influence on catalytic activity,
    Chem. Commun. (2002) 2706–2707 ( abstract )
  25. Richard J. Harrison, Andrew Putnis and Winfried Kockelmann,
    Phase transition behaviour and equilibrium phase relations in the fast-ion conductor system Na3PO4-Na2SO4,
    Phys. Chem. Chem. Phys. 4 (2002) 3252–3259 ( abstract )
  26. Christianna Zenonos et al.,
    On the nature of iron species in iron substituted aluminophosphates,
    Phys. Chem. Chem. Phys. 4 (2002) 5421–5429 ( abstract )
  27. Stéphanie Girard, Alain Tuel, Caroline Mellot-Draznieks, Gérard Férey,
    Computational Prediction of the Phase Transformation of Two As-Synthesized Oxyfluorinated Compounds into the Zeotype CHA Forms,
    Angewandte Chemie International Edition 41 (2002) 972–975 ( abstract )
  28. Ben Slater et al.,
    Surface Structure and Crystal Growth of Zeolite Beta C,
    Angewandte Chemie International Edition 41 (2002) 1235–1237 ( abstract )
  29. German Sastre et al.,
    Preferential Location of Ge Atoms in Polymorph C of Beta Zeolite (ITQ-17) and Their Structure-Directing Effect: A Computational, XRD, and NMR Spectroscopic Study,
    Angewandte Chemie International Edition 41 (2002) 4722–4726 ( abstract )
  30. Philipp Spuhler, Max C. Holthausen, Dana Nachtigallova, Petr Nachtigall, Joachim Sauer,
    On the Existence of CuI Pairs in ZSM-5 - A Computational Study,
    Chemistry - A European Journal 8 (2002) 2099–2115 ( abstract )
  31. Caroline Mellot-Draznieks et al.,
    Computational Design and Prediction of Interesting Not-Yet-Synthesized Structures of Inorganic Materials by Using Building Unit Concepts,
    Chemistry - A European Journal 8 (2002) 4102–4113 ( abstract )
  32. Lee Whitmore, Alexey A. Sokol, C. Richard A. Catlow,
    Surface structure of zinc oxide (10-10), using an atomistic, semi-infinite treatment,
    Surface Science 498 (2002) 135–146 ( abstract )
  33. Varghese Swamy, Joseph Muscat, Julian D. Gale and Nicholas M. Harrison,
    Simulation of low index rutile surfaces with a transferable variable-charge Ti-O interatomic potential and comparison with ab initio results,
    Surface Science 504 (2002) 115–124 ( abstract )
  34. Thomas J. Grey, David Nicholson, Julian D. Gale and Brian K. Peterson,
    A simulation study of the adsorption of nitrogen in Ca-chabazite,
    Applied Surface Science 196 (2002) 105–114 ( abstract )
  35. Nora H. De Leeuw,
    Surface structures, stabilities and growth of magnesian calcites: A computational investigation from the perspective of dolomite formation,
    American Mineralogist 87 (2002) 679–689 ( abstract )
  36. L. Wondraczek et al.,
    Computer simulation of defect structure in sillimanite and mullites,
    Physics and Chemistry of Minerals 29 (2002) 341–345 ( abstract )
  37. J. Majzlan, A. Navrotsky, B. J. Evans,
    Thermodynamics and crystal chemistry of the hematite-corundum solid solution and the FeAlO3 phase,
    Physics and Chemistry of Minerals 29 (2002) 515–526 ( abstract )
  38. Ibrar Ayub et al.,
    Tin-, titanium-, and magnesium-doped α-Cr2O3: characterisation and rationalisation of the structures,
    Solid State Communications 123 (2002) 141–1456 ( abstract )
  39. M. Saiful Islam,
    Computer modelling of defects and transport in perovskite oxides,
    Solid State Ionics 154-155 (2002) 75–85 ( abstract )
  40. Donald Mkhonto and Nora H. de Leeuw,
    A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: introducing a Ca10(PO4)6F2 potential model,
    Journal of Materials Chemistry 12 (2002) 2633–2642 ( abstract )
  41. John A. Purton and Neil L. Allan,
    Displacement cascades in Gd2Ti2O7 and Gd2Zr2O7: a molecular dynamics study,
    Journal of Materials Chemistry 12 (2002) 2923–2926 ( abstract )
  42. Fazrie A. Wahid, Gillian B. Thomson, Gordon M. Graham and Robert A. Jackson,
    A computational study of the effect of doping divalent cations in barite,
    Journal of Materials Chemistry 12 (2002) 3799–3802 ( abstract )
  43. Jorge Gulín-González and Carlos de las Pozas del Río,
    A Computational Study of the Symmetry of an Aluminophosphate Microporous Material. Incorporation of Iron Defects in Aluminum Tetrahedral Sites,
    Chem. Mater. 14 (2002) 2817–2825 ( abstract )
  44. Elaine A. Moore, Hisham M. Widatallah and Frank J. Berry,
    Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation,
    Journal of Physics and Chemistry of Solids 63 (2002) 519–523 ( abstract )
  45. R. A. Jackson, D. F. Plant, M. E. G. Valerio, J. B. Amaral,
    Computer modelling of defects and dopants in mixed metal fluorides,
    Radiation Effects and Defects in Solids 157 (2002) 795–798 ( abstract )
  46. J. Corish and D. A. Morton-Blake,
    A molecular dynamics study of ion migration in a doped electroactive polymer,
    Radiation Effects and Defects in Solids 157 (2002) 805–821 ( abstract )
  47. M. Kilo et al.,
    Experimental and theoretical investigation of oxygen diffusion in stabilised zirconia,
    Radiation Effects and Defects in Solids 157 (2002) 1077–1083 ( abstract )
  48. George Helffrich,
    Thermal variations in the mantle inferred from 660 km discontinuity topography and tomographic wave speed variations,
    Geophysical Journal International 151 (2002) 935–943 ( abstract )
  49. A. R. Blak, V. Gobbi Jr. and F. A. de Oliveira Neto,
    Dipole Defects in Al2O3:Mg,Cr,
    Radiation Protection Dosimetry 100 (2002) 67–69 ( abstract )
  50. E P O'Reilly, A Lindsay, S Tomic and M Kamal-Saadi,
    Tight-binding and k.p models for the electronic structure of Ga(In)NAs and related alloys,
    Semicond. Sci. Technol. 17 (2002) 870–879 ( abstract )
  51. A. L. Braybrook, B. R. Heywood, R. A. Jackson and K. Pitt,
    Parallel computational and experimental studies of the morphological modification of calcium carbonate by cobalt,
    Journal of Crystal Growth 243 (2002) 336–344 ( abstract )
  52. Kate Wright, Randall T. Cygan and Ben Slater,
    Impurities and nonstoichiometry in the bulk and on the (10-14) surface of dolomite,
    Geochimica et Cosmochimica Acta 66 (2002) 2541–2546 ( abstract )
  53. R. A. Jackson and M. E. G. Valerio,
    A computational study of the influence of oxygen incorporation on crystal growth and contamination in BaLiF3,
    Nuclear Instruments and Methods in Physics Research B 191 (2002) 32–36 ( abstract )
  54. David S. Coombes, C. Richard A. Catlow, Julian D. Gale, Martin J. Hardy, Martin R. Saunders,
    Theoretical and experimental investigations on the morphology of pharmaceutical crystals,
    Journal of Pharmaceutical Sciences 91 (2002) 1652–1658 ( abstract )
  55. Dewi W. Lewis, A. Rabdel Ruiz-Salvador, Neyvis Almora-Barrios, Ariel Gomez, Manisha Mistry,
    Modelling of hydrated Ca-rich zeolites,
    Molecular Simulation 28 (2002) 649–661 ( abstract )
  56. A. Hannemann, J. C. Schon and M. Jansen,
    A random close packing based algorithm for the generation of continuous random networks,
    Computer Physics Communications 144 (2002) 284–296 ( abstract )
  57. T. F. Veremeichik et al.,
    Vanadium in forsterite: oxidation states and structural localization in the crystals grown by the Czochralski technique,
    Optical Materials 19 (2002) 319–328 ( abstract )
  58. N. N. Kovaleva, J. L. Gavartin, A. L. Shluger, A. V. Boris and A. M. Stoneham,
    Lattice relaxation and charge-transfer optical transitions due to self-trapped holes in nonstoichiometric LaMnO3 crystal,
    Journal of Experimental and Theoretical Physics 94 (2002) 178–190 ( abstract )
  59. Oliver Warschkow et al.,
    defects and Charge Transport near the Hematite (0001) Surface: An Atomistic Study of Oxygen Vacancies,
    Journal of the American Ceramic Society 85 (2002) 213–220 ( abstract )

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