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GULP Scientific References - 2006

  1. A. Senyshyn, H. Kraus, V. B. Mikhailik, L. Vasylechko, M. Knapp,
    Thermal properties of CaMoO4: Lattice dynamics and synchrotron powder diffraction studies,
    Physical Review B 73 (2006) 014104 ( abstract )
  2. F. L. Tang and X. Zhang,
    Atomic distribution and local structure in charge-ordered La1/3Ca2/3MnO3,
    Physical Review B 73 (2006) 144401 ( abstract )
  3. A. Hallil, R. Tetot, F. Berthier, I. Braems, and J. Creuze,
    Use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutile TiO2,
    Physical Review B 73 (2006) 165406 ( abstract )
  4. Vikas Tomar and Min Zhou,
    Classical molecular-dynamics potential for the mechanical strength of nanocrystalline composite fcc Al+α-Fe2O3,
    Physical Review B 73 (2006) 174116 ( abstract )
  5. Mathew B. Watkins and Alexander L. Shluger,
    Manipulation of defects on oxide surfaces via barrier reduction induced by atomic force microscope tips,
    Physical Review B 73 (2006) 245435 ( abstract )
  6. Salah Eddine Boulfelfel, Dirk Zahn, Oliver Hochrein, Yuri Grin, and Stefano Leoni,
    Low-dimensional sublattice melting by pressure: Superionic conduction in the phase interfaces of the fluorite-to-cotunnite transition of CaF2,
    Physical Review B 74 (2006) 094106 ( abstract )
  7. B. S. Thomas, N. A. Marks, and Peter Harrowell,
    Inversion of defect interactions due to ordering in Sr1−3x/2LaxTiO3 perovskites: An atomistic simulation study,
    Physical Review B 74 (2006) 214109 ( abstract )
  8. M L Sushko, A Y Gal, M Watkins and A L Shluger,
    Modelling of non-contact atomic force microscopy imaging of individual molecules on oxide surfaces,
    Nanotechnology 17 (2006) 2062–2072 ( abstract )
  9. Jeppe V Lauritsen et al.,
    Chemical identification of point defects and adsorbates on a metal oxide surface by atomic force microscopy,
    Nanotechnology 17 (2006) 3436–3441 ( abstract )
  10. T Trevethan et al.,
    Modelling atomic scale manipulation with the non-contact atomic force microscope,
    Nanotechnology 17 (2006) 5866–5874 ( abstract )
  11. Julien Dutour, Gérard Férey and Caroline Mellot-Draznieks,
    Structures and energetics of open-framework germanates; Exploration of hypothetical zeolitic GeO2 structures based on D4R units,
    Solid State Sciences 8 (2006) 241–247 ( abstract )
  12. M.V. Patrakeev et al.,
    Oxygen nonstoichiometry and mixed conductivity of SrFe1−xMxO3−δ (M=Al, Ga): Effects of B-site doping,
    Solid State Sciences 8 (2006) 476–487 ( abstract )
  13. S.O. Yakovlev et al.,
    Defect formation and transport in La0.95Ni0.5Ti0.5O3−δ,
    Solid State Sciences 8 (2006) 1302–1311 ( abstract )
  14. Javier Carrasco, Carmen Sousa, Francesc Illas, Peter V. Sushko and Alexander L. Shluger,
    Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations,
    Journal of Chemical Physics 125 (2006) 074710 ( abstract )
  15. R. N. Mead and G. Mountjoy,
    A molecular dynamics study of densification mechanisms in calcium silicate glasses CaSi2O5 and CaSiO3 at pressures of 5 and 10  GPa,
    Journal of Chemical Physics 125 (2006) 154501 ( abstract )
  16. Marlena Sawicka, Piotr Storoniak, Jerzy Błażejowski and Janusz Rak,
    TG-FTIR, DSC, and Quantum-Chemical Studies on the Thermal Decomposition of Quaternary Ethylammonium Halides,
    J. Phys. Chem. A 110 (2006) 5066–5074 ( abstract )
  17. Annemieke W. C. van den Berg, Edwin Flikkema, Sander Lems, Stefan T. Bromley, and Jacobus C. Jansen,
    Molecular Dynamics-based Approach to Study the Anisotropic Self-Diffusion of Molecules in Porous Materials with Multiple Cage Types: Application to H2 in Losod,
    J. Phys. Chem. B 110 (2006) 501–506 ( abstract )
  18. Cristina Tealdi, Lorenzo Malavasi, Craig A. J. Fisher, and M. Saiful Islam,
    Disproportionation, Dopant Incorporation, and Defect Clustering in Perovskite-Structured NdCoO3,
    J. Phys. Chem. B 110 (2006) 5395–5402 ( abstract )
  19. Elena Bichoutskaia and Nicholas C. Pyper,
    Fundamental Global Model for the Structures and Energetics of Nanocrystalline Ionic Solids,
    J. Phys. Chem. B 110 (2006) 5936–5949 ( abstract )
  20. Filippo Maglia et al.,
    Incorporation of Trivalent Cations in Synthetic Garnets A3B5O12 (A = Y, Lu-La, B = Al, Fe, Ga),
    J. Phys. Chem. B 110 (2006) 6561–6568 ( abstract )
  21. Franca Jones, William R. Richmond, and Andrew L. Rohl,
    Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces,
    J. Phys. Chem. B 110 (2006) 7414–7424 ( abstract )
  22. A. V. Bandura, J. O. Sofo and J. D. Kubicki,
    Derivation of Force Field Parameters for SnO2-H2O Surface Systems from Plane-Wave Density Functional Theory Calculations,
    J. Phys. Chem. B 110 (2006) 8386–8397 ( abstract )
  23. Carol L. Olson, Jenny Nelson, and M. Saiful Islam,
    Defect Chemistry, Surface Structures, and Lithium Insertion in Anatase TiO2,
    J. Phys. Chem. B 110 (2006) 9995–10001 ( abstract )
  24. F. J. Torres, B. Civalleri, C. Pisani, and P. Ugliengo,
    An Ab Initio Periodic Study of Acidic Chabazite as a Candidate for Dihydrogen Storage,
    J. Phys. Chem. B 110 (2006) 10467–10474 ( abstract )
  25. Alfonso Pedone, Gianluca Malavasi, M. Cristina Menziani, Alastair N. Cormack, and Ulderico Segre,
    A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses,
    J. Phys. Chem. B 110 (2006) 11780–11795 ( abstract )
  26. Robert N. Mead and Gavin Mountjoy,
    A Molecular Dynamics Study of the Atomic Structure of (CaO)x(SiO2)1- x Glasses,
    J. Phys. Chem. B 110 (2006) 14273–14278 ( abstract )
  27. D. F. Plant, G. Maurin, H. Jobic, and P. L. Llewellyn,
    Molecular Dynamics Simulation of the Cation Motion upon Adsorption of CO2 in Faujasite Zeolite Systems,
    J. Phys. Chem. B 110 (2006) 14372–14378 ( abstract )
  28. D. F. Plant, G. Maurin, and R. G. Bell,
    Modeling the Concentration Dependence of the Methanol Self-Diffusivity in Faujasite Systems: Comparison with the Liquid Phase,
    J. Phys. Chem. B 110 (2006) 15926–15931 ( abstract )
  29. German Sastre and Avelino Corma,
    Rings and Strain in Pure Silica Zeolites,
    J. Phys. Chem. B 110 (2006) 17949–17959 ( abstract )
  30. G. Maurin, D. F. Plant, F. Henn, and Robert G. Bell,
    Cation Migration upon Adsorption of Methanol in NaY and NaX Faujasite Systems: A Molecular Dynamics Approach,
    J. Phys. Chem. B 110 (2006) 18447–18454 ( abstract )
  31. Shuji Ye and Mitsuo Koshi,
    Theoretical Studies of Energy Transfer Rates of Secondary Explosives,
    J. Phys. Chem. B 110 (2006) 18515–18520 ( abstract )
  32. Marjorie Bertolus and Mireille Defranceschi,
    Toward the Comparison of Rare Earth Element and Actinide Behavior in Materials: A Computational Study of Ce- and U-Bearing Britholites,
    J. Phys. Chem. B 110 (2006) 19226–19232 ( abstract )
  33. Angeles Pulido, Avelino Corma, and German Sastre,
    Computational Study of Location and Role of Fluoride in Zeolite Structures,
    J. Phys. Chem. B 110 (2006) 23951–23961 ( abstract )
  34. Jason B. Benedict, Dawn E. Cohen, Scott Lovell, Andrew L. Rohl, and Bart Kahr,
    What is Syncrystallization? States of the pH Indicator Methyl Red in Crystals of Phthalic Acid,
    J. Am. Chem. Soc. 128 (2006) 5548–5559 ( abstract )
  35. N C Pyper, A I Kirkland and J H Harding,
    Cohesion and polymorphism in solid rubidium chloride,
    J. Phys.: Condens. Matter 18 (2006) 683–702 ( abstract )
  36. B W M Thomas, R N Mead and G Mountjoy,
    A molecular dynamics study of the atomic structure of (CaO)x(Al2O3)1-x glass with x = 0.625 close to the eutectic,
    J. Phys.: Condens. Matter 18 (2006) 4697–4708 ( abstract )
  37. F L Tang, X Zhang and Y Shao,
    Sr ion distribution and local structure in La1-xSrxMnO3,
    J. Phys.: Condens. Matter 18 (2006) 5579–5586 ( abstract )
  38. Paul Erhart et al.,
    Analytic bond-order potential for atomistic simulations of zinc oxide,
    J. Phys.: Condens. Matter 18 (2006) 6585–6605 ( abstract )
  39. E B Clark, R N Mead and G Mountjoy,
    A molecular dynamics model of the atomic structure of Tb metaphosphate glass (Tb2O3)0.25(P2O5)0.75,
    J. Phys.: Condens. Matter 18 (2006) 6815–6826 ( abstract )
  40. F L Tang and X Zhang,
    Jahn–Teller energy dependence of Curie temperature in La1-x(Ca/Sr)xMnO3,
    J. Phys.: Condens. Matter 18 (2006) 7851–7862 ( abstract )
  41. A. Wander, C. L. Bailey, S. Mukhopadhyay, B. G. Searle and N. M. Harrison,
    Ab initio studies of aluminium fluoride surfaces,
    Journal of Materials Chemistry 16 (2006) 1906–1910 ( abstract )
  42. Judy To et al.,
    QM/MM modelling of the TS-1 catalyst using HPCx,
    Journal of Materials Chemistry 16 (2006) 1919–1926 ( abstract )
  43. Annemieke W. C. van den Berg et al.,
    Comparing the influence of framework type on H2 absorption in hypothetical and existing clathrasils: a grand canonical Monte Carlo study,
    Journal of Materials Chemistry 16 (2006) 3285–3290 ( abstract )
  44. M. Javed Akhtar, C. Richard A. Catlow, Ben Slater, Andrew M. Walker, and Scott M. Woodley,
    Bulk and Surface Simulation Studies of La1-xCaxMnO3,
    Chem. Mater. 18 (2006) 1552–1560 ( abstract )
  45. J. A. L. Rabone, N. H. De Leeuw,
    Interatomic potential models for natural apatite crystals: Incorporating strontium and the lanthanides,
    Journal of Computational Chemistry 27 (2006) 253–266 ( abstract )
  46. Marlena Sawicka, Piotr Storoniak, Piotr Skurski, Jerzy Błażejowski and Janusz Rak,
    TG-FTIR, DSC and quantum chemical studies of the thermal decomposition of quaternary methylammonium halides,
    Chemical Physics 324 (2006) 425–437 ( abstract )
  47. Edmund J. Cussen,
    The structure of lithium garnets: cation disorder and clustering in a new family of fast Li+ conductors,
    Chem. Commun. (2006) 412–413 ( abstract )
  48. Naseem A. Ramsahye and Ben Slater,
    Incidence and properties of nanoscale defects in silicalite,
    Chem. Commun. (2006) 442–444 ( abstract )
  49. Bart Kahr, Brianne Chittenden, Andrew Rohl,
    Robert Boyle's chiral crystal chemistry: Computational re-evaluation of enantioselective adsorption on quartz,
    Chirality 18 (2006) 127–133 ( abstract )
  50. R.T.A. Khan and M.J. Akhtar,
    Atomistic computer simulation studies of La1−xSrxVO3,
    Solid State Communications 137 (2006) 110–114 ( abstract )
  51. Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Notker Rösch,
    Heterolytic dissociation and recombination of H2 over Zn,H-ZSM-5 zeolites— A density functional model study,
    Journal of Molecular Catalysis A 256 (2006) 149–155 ( abstract )
  52. Adrian M.L. Smith, Karen A. Hudson-Edwards, William E. Dubbin and Kate Wright,
    Defects and impurities in jarosite: A computer simulation study,
    Applied Geochemistry 21 (2006) 1251–1258 ( abstract )
  53. Martin Jansen, J. Christian Schön, Leo van Wüllen,
    The Route to the Structure Determination of Amorphous Solids: A Case Study of the Ceramic Si3B3N7,
    Angewandte Chemie International Edition 45 (2006) 4244–4263 ( abstract )
  54. Zijian Li et al.,
    Mechanical and Dielectric Properties of Pure-Silica-Zeolite Low-k Materials,
    Angewandte Chemie International Edition 45 (2006) 6329–6332 ( abstract )
  55. D.F. Plant, G. Maurin, I. Deroche, L. Gaberova and P.L. Llewellyn,
    CO2 adsorption in alkali cation exchanged Y faujasites: A quantum chemical study compared to experiments,
    Chemical Physics Letters 426 (2006) 387–392 ( abstract )
  56. Innokenty Kantor et al.,
    Pressure-induced phase transition in Mg0.8Fe0.2O ferropericlase,
    Physics and Chemistry of Minerals 33 (2006) 35–44 ( abstract )
  57. A. Gatzemeier and K. Wright,
    Computer modelling of hydrogen defects in the clinopyroxenes diopside and jadeite,
    Physics and Chemistry of Minerals 33 (2006) 115–125 ( abstract )
  58. A.-L. Auzende, R. J.-M. Pellenq, B. Devouard, A. Baronnet, O. Grauby,
    Atomistic calculations of structural and elastic properties of serpentine minerals: the case of lizardite,
    Physics and Chemistry of Minerals 33 (2006) 266–275 ( abstract )
  59. Victor L. Vinograd, Bjoern Winkler, Daniel J. Wilson, Andrew Putnis and Julian D. Gale,
    Monte Carlo simulation of mixing in Ca3Fe2Ge3O12– Ca4Ge4O12 garnets and implications for the thermodynamic stability of pyrope–majorite solid solution,
    Physics and Chemistry of Minerals 33 (2006) 533–544 ( abstract )
  60. J. Majzlan, S. Speziale, T. S. Duffy and P. C. Burns,
    Single-crystal elastic properties of alunite, KAl3(SO4)2(OH)6,
    Physics and Chemistry of Minerals 33 (2006) 567–573 ( abstract )
  61. Andrew L. Goodwin, Stephen A. Wells and Martin T. Dove,
    Cation substitution and strain screening in framework structures: The role of rigid unit modes,
    Chemical Geology 225 (2006) 213–221 ( abstract )
  62. Udo Becker, Peter Risthaus, Felix Brandt, Dirk Bosbach,
    Thermodynamic properties and crystal growth behavior of the hashemite (BaSO4-BaCrO4) solid solution,
    Chemical Geology 225 (2006) 244–255 ( abstract )
  63. Anaís Dorta-Urra and Jorge Gulín-González,
    A computational investigation on substitution of magnesium for aluminium in AlPO4-5 microporous material,
    Microporous and Mesoporous Materials 92 (2006) 109–119 ( abstract )
  64. T Blesgen,
    A multiscale approach for quantitative simulations of diffusion induced segregation,
    Modelling Simul. Mater. Sci. Eng. 14 (2006) 389–408 ( abstract )
  65. Nathan Empie, Doreen Edwards,
    Phase stability and structure of alkali doped-beta-gallia rutile intergrowths,
    Solid State Ionics 177 (2006) 77–87 ( abstract )
  66. E.N. Naumovich et al.,
    Defect interactions in La0.3Sr0.7Fe(M′)O3−δ (M′ = Al, Ga) perovskites: Atomistic simulations and analysis of p(O2)-T-δ diagrams,
    Solid State Ionics 177 (2006) 457–470 ( abstract )
  67. R. Devanathan, W.J. Weber, S.C. Singhal and J.D. Gale,
    Computer simulation of defects and oxygen transport in yttria-stabilized zirconia,
    Solid State Ionics 177 (2006) 1251–1258 ( abstract )
  68. Alan Atkinson, Mark R. Levy, Severine Roche and Robert A. Rudkin,
    Defect properties of Ti-doped Cr2O3,
    Solid State Ionics 177 (2006) 1767–1770 ( abstract )
  69. H.J.J. van Dam et al.,
    Large scale electronic structure calculations in the study of the condensed phase,
    Journal of Molecular Structure: THEOCHEM 771 (2006) 33–41 ( abstract )
  70. J. Lauwaert et al.,
    Simulation of point defect diffusion in germanium,
    Physica B 376-377 (2006) 257–261 ( abstract )
  71. Jizhong Sun, T. Stirner, W.E. Hagston, A. Leyland and A. Matthews,
    A simple transferable interatomic potential model for binary oxides applied to bulk α-Al2O3 and the (0 0 0 1) α-Al2O3 surface,
    Journal of Crystal Growth 290 (2006) 235–240 ( abstract )
  72. Said Hamad, C. Richard A. Catlow,
    Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4 nm,
    Journal of Crystal Growth 294 (2006) 2–8 ( abstract )
  73. M. Stimpfl, A.M. Walker, M.J. Drake, N.H. de Leeuw and P. Deymier,
    An ångström-sized window on the origin of water in the inner solar system: Atomistic simulation of adsorption of water on olivine,
    Journal of Crystal Growth 294 (2006) 83–95 ( abstract )
  74. Timothy G. Cooper and Nora H. de Leeuw,
    A computer modelling study of the incorporation of K+, Ca2+ and Mg2+ impurities in two Na2SO4 polymorphs: Introducing a Na2SO4 potential model,
    Journal of Crystal Growth 294 (2006) 137–149 ( abstract )
  75. Frances N. Skomurski, Rodney C. Ewing, Andrew L. Rohl, Julian D. Gale and Udo Becker,
    Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100),
    American Mineralogist 91 (2006) 1761–1772 ( abstract )
  76. Victor L. Vinograd and Marcel H.F. Sluiter,
    Thermodynamics of mixing in pyrope-grossular, Mg3Al2Si3O12- Ca3Al2Si3O12, solid solution from lattice dynamics calculations and Monte Carlo simulations,
    American Mineralogist 91 (2006) 1815–1830 ( abstract )
  77. Adrian M.L. Smith, Karen A. Hudson-Edwards, William E. Dubbin, Kate Wright,
    Dissolution of jarosite [KFe3(SO4)2(OH)6] at pH 2 and 8: Insights from batch experiments and computational modelling,
    Geochimica et Cosmochimica Acta 70 (2006) 608–621 ( abstract )
  78. V. L. Vinograd, B. Winkler, A. Putnis, H. Kroll, V. Milman, J. D. Gale, O. B. Fabrichnaya,
    Thermodynamics of pyrope–majorite, Mg3Al2Si3O12– Mg4Si4O12, solid solution from atomistic model calculations,
    Molecular Simulation 32 (2006) 85–99 ( abstract )
  79. J. L. Lowe, A. L. Rohl, J. D. Gale, P. G. Smith, G. M. Parkinson,
    Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling,
    Molecular Simulation 32 (2006) 35–44 ( abstract )
  80. S. Khan, R. J. Oldman, F. Cora, C. R. A. Catlow, S. A. French and S. A. Axon,
    A computational modelling study of oxygen vacancies at LaCoO3 perovskite surfaces,
    Phys. Chem. Chem. Phys. 8 (2006) 5207–5222 ( abstract )
  81. Angeles Pulido, German Sastre, Avelino Corma,
    Computational Study of 19F NMR Spectra of Double Four Ring-Containing Si/Ge-Zeolites,
    ChemPhysChem 7 (2006) 1092–1099 ( abstract )
  82. Andrew M. Walker, Sylvie Demouchy, Kate Wright,
    Computer modelling of the energies and vibrational properties of hydroxyl groups in α- and β-Mg2SiO4,
    European Journal of Mineralogy 18 (2006) 529–543 ( abstract )
  83. A. M. Greenstein, S. Graham, Y. C. Hudiono, S. Nair,
    Thermal Properties and Lattice Dynamics of Polycrystalline MFI Zeolite Films,
    Nanoscale and Microscale Thermophysical Engineering 10 (2006) 321–331 ( abstract )
  84. Jizhong Sun, T. Stirner and A. Matthews,
    Calculation of native defect energies in α-A12O3 and α-Cr2O3 using a modified Matsui potential,
    Surface and Coatings Technology 201 (2006) 4201–4204 ( abstract )
  85. Dongsheng Tian, Qiren Zhang, Tingyu Liu, Teng Chen, Xiuyan Zhang and Zhijun Yi,
    Computer simulation of Nd, Th, Sb-doped lead tungstate,
    Nuclear Instruments and Methods in Physics Research A 568 (2006) 682–685 ( abstract )
  86. A. Chartier, J.-P. Crocombette, C. Meis, W.J. Weber and L.R. Corrales,
    Radiation effects in lanthanum pyrozirconate,
    Nuclear Instruments and Methods in Physics Research Section B 250 (2006) 17–23 ( abstract )
  87. Fei Gao, Ram Devanathan, Takuji Oda and William J. Weber,
    Development of partial-charge potential for GaN,
    Nuclear Instruments and Methods in Physics Research Section B 250 (2006) 50–53 ( abstract )
  88. F. Jones, A. Oliveira, A. L. Rohl, M. I. Ogden and G. M. Parkinson,
    Understanding the mechanism by which nitrilotriacetic acid interacts with precipitating barium sulfate,
    CrystEngComm 8 (2006) 869–879 ( abstract )
  89. Kate Wright,
    Atomistic Models of OH Defects in Nominally Anhydrous Minerals,
    Reviews in Mineralogy and Geochemistry 62 (2006) 67–83 ( abstract )
  90. Yuki Tokumoto et al.,
    Atomic Structure and Relaxation Behavior at AlN(0001)/Al2O3(0001) Interface,
    Journal of the Ceramic Society of Japan 114 (2006) 1018–1021 ( abstract
  91. Chen Teng et al.,
    First-Principles Study on the Electronic Structures for Y3+:PbWO4 Crystals,
    Chinese Phys. Lett. 23 (2006) 3323–3326 ( abstract )
  92. Nevenka Rajic, Natasa Zabukovec Logar, Gregor Mali, Djordje Stojakovic, Venceslav Kaucoc,
    On a Possible Role of Dicarboxylate Ions in the Formation of Open-framework Metallophosphates,
    Croatica Chemica Acta 79 (2006) 187–193 ( abstract )

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