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GULP Scientific References - 2001

  1. Julian D. Gale,
    Simulating the Crystal Structures and Properties of Ionic Materials From Interatomic Potentials,
    Reviews in Mineralogy and Geochemistry 42 (2001) 37–62
  2. Alain Chartier, Constantin Meis, Julian D. Gale,
    Computational study of Cs immobilization in the apatites Ca10(PO4)6F2, Ca4La6(SiO4)6F2 and Ca2La8(SiO4)6O2,
    Physical Review B 64 (2001) 085110 ( abstract )
  3. A. B. Belonoshko, G. Gutierrez, R. Ahuja, and B. Johansson,
    Molecular dynamics simulation of the structure of yttria Y2O3 phases using pairwise interactions,
    Physical Review B 64 (2001) 184103 ( abstract )
  4. Stefano Fabris and Christian Elsasser,
    Σ13 (101-4) twin in α-Al2O3: A model for a general grain boundary,
    Physical Review B 64 (2001) 245117 ( abstract )
  5. Eric J. Wu and Gerbrand Ceder,
    Computational investigation of dielectric absorption at microwave frequencies in binary oxides,
    Journal of Applied Physics 89 (2001) 5630–5636 ( abstract )
  6. Dan C. Sorescu and Donald L. Thompson,
    Classical and Quantum Mechanical Studies of Crystalline Ammonium Nitrate,
    J. Phys. Chem. A 105 (2001) 720–733 ( abstract )
  7. Marek Sierka and Joachim Sauer,
    Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations,
    J. Phys. Chem. B 105 (2001) 1603–1613 ( abstract )
  8. Petr Nachtigall, Markéta Davidová, and Dana Nachtigallová,
    Computational Study of Extraframework Cu+ Sites in Ferrierite: Structure, Coordination, and Photoluminescence Spectra,
    J. Phys. Chem. B 105 (2001) 3510–3517 ( abstract )
  9. Sean D. Fleming, Andrew L. Rohl, Steve C. Parker and Gordon M. Parkinson,
    Atomistic Modeling of Gibbsite: Cation Incorporation,
    J. Phys. Chem. B 105 (2001) 5099–5105 ( abstract )
  10. Scott M. Woodley, Peter D. Battle, C. Richard A. Catlow, and Julian D. Gale,
    Development of a New Interatomic Potential for the Modeling of Ligand Field Effects,
    J. Phys. Chem. B 105 (2001) 6824–6830 ( abstract )
  11. Julian D. Gale, Andrew L. Rohl, Victor Milman, and Michele C. Warren,
    An ab Initio Study of the Structure and Properties of Aluminum Hydroxide: Gibbsite and Bayerite,
    J. Phys. Chem. B 105 (2001) 10236–10242 ( abstract )
  12. S. Andrada Maicaneanu, Dean C. Sayle, and Graeme W. Watson,
    Structural Characterization of the CeO2/YSZ(111) Catalytic System Synthesized Using Simulated Amorphization and Recrystallization,
    J. Phys. Chem. B 105 (2001) 12481–12489 ( abstract )
  13. Thierry Loiseau et al.,
    Chemistry-Structure-Simulation or Chemistry-Simulation-Structure Sequences? The Case of MIL-34, a New Porous Aluminophosphate,
    J. Am. Chem. Soc. 123 (2001) 9642–9651 ( abstract )
  14. Gabriele Ricchiardi et al.,
    Vibrational Structure of Titanium Silicate Catalysts. A Spectroscopic and Theoretical Study,
    J. Am. Chem. Soc. 123 (2001) 11409–11419 ( abstract )
  15. Kostya O Trachenko, Martin T Dove and Ekhard K H Salje,
    Atomistic modelling of radiation damage in zircon,
    J. Phys.: Condens. Matter 13 (2001) 1947–1959 ( abstract )
  16. R A Jackson, M E G Valerio and J F de Lima,
    Computer modelling of rare-earth dopants in BaLiF3,
    J. Phys.: Condens. Matter 13 (2001) 2147–2154 ( abstract )
  17. Sadhbh O'Dwyer, Hongwei Xie, J Corish and D A Morton-Blake,
    An atomistic simulation of the effect of pressure on conductive polymers,
    J. Phys.: Condens. Matter 13 (2001) 2395–2410 ( abstract )
  18. J Andriessen, M Marsman and C W E van Eijk,
    Ab initio study of the stokes shift of the ns-np transition of Tl+ and In+ in KCl, Jahn-Teller effect in the nsnp configuration,
    J. Phys.: Condens. Matter 13 (2001) 5597–5610 ( abstract )
  19. J M Carlsson, B Hellsing, H S Domingos and P D Bristowe,
    Electronic properties of a grain boundary in Sb-doped ZnO,
    J. Phys.: Condens. Matter 13 (2001) 9937–9943 ( abstract )
  20. J Andriessen, M Marsman and C W E van Eijk,
    Lattice relaxation of luminescence centres of the X-line emission of ns2 impurity ions in alkali halides; anomalous geometry of the impurity centre in the excited nsnp state,
    J. Phys.: Condens. Matter 13 (2001) 10507–10515 ( abstract )
  21. A P Ayala,
    Atomistic simulations of the pressure-induced phase transitions in BaF2 crystals,
    J. Phys.: Condens. Matter 13 (2001) 11741–11749 ( abstract )
  22. Kate Wright, Randall T. Cygan and Ben Slater,
    Structure of the (10-14) surfaces of calcite, dolomite and magnesite under wet and dry conditions,
    Phys. Chem. Chem. Phys. 3 (2001) 839–844 ( abstract )
  23. Dana Nachtigallova, Petr Nachtigall and Joachim Sauer,
    Coordination of Cu+ and Cu22+ ions in ZSM-5 in the vicinity of two framework Al atoms,
    Phys. Chem. Chem. Phys. 3 (2001) 1552–1559 ( abstract )
  24. J. Spencer Braithwaite, C. Richard A. Catlow, John H. Hardinb and Julian D. Gale,
    A theoretical study of lithium intercalation into V6O13- combined classical, quantum mechanical approach,
    Phys. Chem. Chem. Phys. 3 (2001) 4052–4059 ( abstract )
  25. Martin Silhan, Dana Nachtigallova and Petr Nachtigall,
    Characterization of Ag+ sites in ZSM-5: A combined quantum mechanics/interatomic potential function study,
    Phys. Chem. Chem. Phys. 3 (2001) 4791–4795 ( abstract )
  26. Samuel A. French et al.,
    From CO2 to Methanol by Hybrid QM/MM Embedding,
    Angewandte Chemie International Edition 40 (2001) 4437–4440 ( abstract )
  27. Gianluca Paglia, Andrew L. Rohl, Craig E. Buckley and Julian D. Gale,
    A computational investigation of the structure of κ-alumina using interatomic potentials,
    Journal of Materials Chemistry 11 (2001) 3310–3316 ( abstract )
  28. Yeong-Shyung Chou, K. Kerstetter, L.R. Pederson, R.E. Williford,
    Mechanical and thermal properties of combustion-synthesized perovskites, La1-xSrxCr0.2Fe0.8O3,
    Journal of Materials Research 16 (2001) 3545–3553 ( abstract )
  29. Chang-Xin Guo, Oliver Warschkow, Donald E. Ellis, Vinayak P. Dravid, Elizabeth C. Dickey,
    Oxide-Oxide Interfaces: Atomistic and Density Functional Study of Cubic-ZrO2 (100) || NiO (111),
    Journal of the American Ceramic Society 84 (2001) 2677–2684 ( abstract )
  30. Stéphanie Girard, Julian D. Gale, Caroline Mellot-Draznieks, and Gérard Férey,
    Derivation of Interatomic Potentials for Gallophosphates from the GaPO4-Quartz Structure: Transferability Study to Gallosilicates and Zeotype Gallophosphates,
    Chem. Mater. 13 (2001) 1732–1738 ( abstract )
  31. Maria J. Sabater and German Sastre,
    A Computational Study on the Templating Ability of the Trispyrrolidinium Cation in the Synthesis of ZSM-18 Zeolite,
    Chem. Mater. 13 (2001) 4520–4526 ( abstract )
  32. Neyvis Almora-Barrios, A. Rabdel Ruiz-Salvador, Ariel Gomez, Manisha Mistry and Dewi W. Lewis,
    Understanding Si/Al distributions in Al-rich zeolites: the role of water in determining the structure of Goosecreekite,
    Chem. Commun. (2001) 531–532 ( abstract )
  33. Graeme W. Watson and David J. Willock,
    The enumeration of structures for γ-alumina based on a defective spinel structure,
    Chem. Commun. (2001) 1076–1077 ( abstract )
  34. M. J. Akhtar and S. Waseem,
    Atomistic simulation studies of zircon,
    Chemical Physics 274 (2001) 109–120 ( abstract )
  35. M. R. Aouas, W. Sekkal and A. Zaoui,
    Pressure effect on phonon modes in gallium nitride: a molecular dynamics study,
    Solid State Communications 120 (2001) 413–418 ( abstract )
  36. Caroline Pirovano, M. Saiful Islam, Rose-Noelle Vannier, Guy Nowogrocki and Gaetan Mairesse,
    Modelling the crystal structures of Aurivillius phases,
    Solid State Ionics 140 (2001) 115–123 ( abstract )
  37. M. S. Islam, R. A. Davies, C. A. J. Fisher and A. V. Chadwick,
    Defects and protons in the CaZrO3 perovskite and Ba2In2O5 brownmillerite: computer modelling and EXAFS studies,
    Solid State Ionics 145 (2001) 333–338 ( abstract )
  38. Miguel A. Camblor et al.,
    High silica zeolites with three-dimensional systems of large pore channels,
    Microporous and Mesoporous Materials 48 (2001) 11–22 ( abstract )
  39. C. Meis,
    Computational study of plutonium–neodymium fluorobritholite Ca9Nd0.5Pu0.5(SiO4)(PO4)5F2 thermodynamic properties and threshold displacement energies,
    Journal of Nuclear Materials 289 (2001) 167–176 ( abstract )
  40. R. E. Williford and W. J. Weber,
    Computer simulation of Pu3+ and Pu4+ substitutions in gadolinium zirconate,
    Journal of Nuclear Materials 299 (2001) 140–147 ( abstract )
  41. Djordje Stojakovic and Nevenka Rajic,
    Computational Studies in the AlPO4-34 System,
    Journal of Porous Materials 8 (2001) 239–242 ( abstract )
  42. A. Jones, D. Palmer, M. S. Islam, M. Mortimer,
    Ion migration in nepheline: a dielectric spectroscopy and computer modelling study,
    Physics and Chemistry of Minerals 28 (2001) 28–34 ( abstract )
  43. C. I. Sainz-Diaz, A. Hernandez-Laguna, M. T. Dove,
    Modeling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potentials,
    Physics and Chemistry of Minerals 28 (2001) 130–141 ( abstract )
  44. A. Bosenick, M. T. Dove, V. Heine, C. A. Geiger,
    Scaling of thermodynamic mixing properties in garnet solid solutions,
    Physics and Chemistry of Minerals 28 (2001) 177–187 ( abstract )
  45. C. I. Sainz-Diaz, A. Hernandez-Laguna, M. T. Dove,
    Theoretical modelling of cis-vacant and trans-vacant configurations in the octahedral sheet of illites and smectites,
    Physics and Chemistry of Minerals 28 (2001) 322–331 ( abstract )
  46. E. J. Palin et al.,
    Computational study of tetrahedral Al-Si ordering in muscovite,
    Physics and Chemistry of Minerals 28 (2001) 534–544 ( abstract )
  47. V. L. Vinograd, A. Putnis, H. Kroll,
    Structural discontinuities in plagioclase and constraints on mixing properties of the low series: a computational study,
    Mineralogical Magazine 65 (2001) 1–31 ( abstract )
  48. A. Bosenick et al.,
    Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions,
    Mineralogical Magazine 65 (2001) 193–219 ( abstract )
  49. Victor L. Vinograd and Andrew Putnis,
    A two-dimensional spin model of Al/Si order in feldspars: visualization of short-range and long-range order,
    European Journal of Mineralogy 13 (2001) 273–288 ( abstract )
  50. E. S. Ferrari, K. J. Roberts, G. B. Thomson, J. D. Gale and C. R. A. Catlow,
    Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations,
    Acta Crystallographica A 57 (2001) 264–271 ( abstract )
  51. A. R. Oganov, G. D. Price and J. P. Brodholt,
    Theoretical investigation of metastable Al2SiO5 polymorphs,
    Acta Crystallographica A 57 (2001) 548–557 ( abstract )
  52. R. A. Jackson, M. E. G. Valerio, J. F. De Lima,
    Computer modelling of materials for solid state laser applications,
    Radiation Effects and Defects in Solids 154 (2001) 243–247 ( abstract )
  53. M. E. G. Valerio, J. F. D. Lima, A. P. Ayala,
    Computer modelling of intrinsic defects and migration processes in KY3F10,
    Radiation Effects and Defects in Solids 155 (2001) 397–401 ( abstract )
  54. A. V. Chadwick, F. Colombo, G. E. Rush, R. A. Davies, M. S. Islam,
    EXAFS studies of ceramic proton conductors,
    Radiation Effects and Defects in Solids 155 (2001) 421–424 ( abstract )
  55. J. P. R. De Villiers,
    Polytypism and mixed layering in minerals,
    Radiation Effects and Defects in Solids 156 (2001) 281–287 ( abstract )
  56. S. S. De Souza, F. Ayres, A. R. Blak,
    Simulation models of defects in MgAl2O4:Fe2, Fe3 spinels,
    Radiation Effects and Defects in Solids 156 (2001) 311–316 ( abstract )
  57. Hongwei Xie, Sadhbh O.Dwyer, J. Corish and D. A. Morton-Blake,
    The thermochromism of poly(3-alkylthiophene)s: the role of the side chains,
    Synthetic Metals 122 (2001) 287–296 ( abstract )
  58. R. E. Williford, J. W. Stevenson, S. -Y. Chou and L. R. Pederson ,
    Computer Simulations of Thermal Expansion in Lanthanum-Based Perovskites,
    Journal of Solid State Chemistry 156 (2001) 394–399 ( abstract )
  59. Ibrar Ayub et al.,
    Influence of Zinc Doping on the Structural and Magnetic Properties of α-Fe2O3,
    Journal of Solid State Chemistry 156 (2001) 408–414 ( abstract )
  60. N. N. Eremin, L. I. Leonyuk and V. S. Urusov,
    Interatomic Potentials for Structure Simulation of Alkaline-Earth Cuprates,
    Journal of Solid State Chemistry 158 (2001) 162–168 ( abstract )
  61. . Swamy, J. D. Gale and L. S. Dubrovinsky,
    Atomistic simulation of the crystal structures and bulk moduli of TiO2 polymorphs,
    Journal of Physics and Chemistry of Solids 62 (2001) 887–895 ( abstract )
  62. E. A. Moore, A. Bohorquez, F. J. Berry, O. Helgason and J. F. Marco,
    Investigation of defect structures formed by doping tetravalent ions into inverse spinel-related iron oxides using atomistic simulation calculations,
    Journal of Physics and Chemistry of Solids 62 (2001) 1277–1284 ( abstract )
  63. Teruyasu Mizoguchi et al.,
    Electron-energy-loss near edge structures of six-fold-coordinated Zn in MgO,
    Ultramicroscopy 86 (2001) 363–370 ( abstract )
  64. B. Winkler, M. Hytha, M. C. Warren, V. Milman, J. Gale, J. Shreuer,
    Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite,
    Z. Kristallogr. 216 (2001) 67–70 ( abstract )
  65. P. Botella, A. Corma and G. Sastre,
    Al-ITQ-7, a Shape-Selective Zeolite for Acylation of 2-Methoxynaphthalene,
    Journal of Catalysis 197 (2001) 81–90 ( abstract )

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