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GULP Scientific References - 2007

  1. Emma Kendrick, John Kendrick, Kevin S. Knight, M. Saiful Islam & Peter R. Slater,
    Cooperative mechanisms of fast-ion conduction in gallium-based oxides with tetrahedral moieties,
    Nature Materials 6 (2007) 871–875 (abstract)
  2. Simon R. Phillpot, Susan B. Sinnott, Aravind Asthagiri,
    Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities,
    Annual Review of Materials Research 37 (2007) 239–270 (abstract)
  3. Suchitra Konduri, Sanjoy Mukherjee, and Sankar Nair,
    Controlling Nanotube Dimensions: Correlation between Composition, Diameter, and Internal Energy of Single-Walled Mixed Oxide Nanotubes,
    ACS Nano 1 (2007) 393–402 (abstract)
  4. T. Trevethan, M. Watkins, L. N. Kantorovich, and A. L. Shluger,
    Controlled Manipulation of Atoms in Insulating Surfaces with the Virtual Atomic Force Microscope,
    Physical Review Letters 98 (2007) 028101 (abstract)
  5. R. Maranganti and P. Sharma,
    Length Scales at which Classical Elasticity Breaks Down for Various Materials,
    Physical Review Letters 98 (2007) 195504 (abstract)
  6. Timothy T. Lau et al.,
    Many-Body Potential for Point Defect Clusters in Fe-C Alloys,
    Physical Review Letters 98 (2007) 215501 (abstract)
  7. M. Kilo, T. Homann, T. Bredow,
    Molecular dynamics calculations of anion diffusion in nitrogen-doped yttria-stabilized zirconia,
    Philosophical Magazine 87 (2007) 843–852 (abstract)
  8. Z M Ao, W T Zheng and Q Jiang,
    Size effects on the Kauzmann temperature and related thermodynamic parameters of Ag nanoparticles,
    Nanotechnology 18 (2007) 255706 (abstract)
  9. Yeny Hudiono et al.,
    Effects of composition and phonon scattering mechanisms on thermal transport in MFI zeolite films,
    Journal of Applied Physics 102 (2007) 053523 (abstract)
  10. M. N. Iliev et al.,
    Raman spectroscopy of ordered double perovskite La2CoMnO6 thin films,
    Physical Review B 75 (2007) 104118 (abstract)
  11. S. Sumithra, U. V. Waghmare, and A. M. Umarji,
    Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in Y2W2O12,
    Physical Review B 76 (2007) 024307 (abstract)
  12. A. Lindsay and E. P. O'Reilly,
    Theory of conduction band dispersion in dilute BxGa1-xAs alloys,
    Physical Review B 76 (2007) 075210 (abstract)
  13. E. T. Abel et al.,
    X-ray scattering study of the spin-Peierls transition and soft phonon behavior in TiOCl,
    Physical Review B 76 (2007) 214304 (abstract)
  14. M. Watkins, T. Trevethan, A. L. Shluger, and L. N. Kantorovich,
    Dynamical processes at oxide surfaces studied with the virtual atomic force microscope,
    Physical Review B 76 (2007) 245421 (abstract)
  15. E. Kendrick, J. E. H. Sansom, J. R. Tolchard, M. S. Islam and P. R. Slater,
    Neutron diffraction and atomistic simulation studies of Mg doped apatite-type oxide ion conductors,
    Faraday Discussions 134 (2007) 181–194 (abstract)
  16. Alexey A. Sokol et al.,
    Point defects in ZnO,
    Faraday Discussions 134 (2007) 267–282 (abstract)
  17. Ben Slater, Tetsu Ohsuna, Zheng Liu and Osamu Terasaki,
    Insights into the crystal growth mechanisms of zeolites from combined experimental imaging and theoretical studies,
    Faraday Discussions 136 (2007) 125–141 (abstract)
  18. David F. Plant, Guillaume Maurin, and Robert G. Bell,
    Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study,
    J. Phys. Chem. B 111 (2007) 2836–2844 (abstract)
  19. Martijn A. Zwijnenburg, Furio Cora and Robert G. Bell,
    On the Performance of DFT and Interatomic Potentials in Predicting the Energetics of (Three-Membered Ring-Containing) Siliceous Materials,
    J. Phys. Chem. B 111 (2007) 6156–6160 (abstract)
  20. Lifeng Zhao, Lianchi Liu, and Huai Sun,
    Semi-ionic Model for Metal Oxides and Their Interfaces with Organic Molecules,
    J. Phys. Chem. C 111 (2007) 10610–10617 (abstract)
  21. Patrice Bordat et al.,
    Structure and Dynamics of AlPO4-5 and Other Aluminophosphates: Classical Molecular Dynamics and ab initio Calculations,
    J. Phys. Chem. C 111 (2007) 10972–10981 (abstract)
  22. Colin L. Freeman et al.,
    New Forcefields for Modeling Biomineralization Processes,
    J. Phys. Chem. C 111 (2007) 11943–11951 (abstract)
  23. J. Rosen, O. Warschkow, D. R. McKenzie, and M. M. M. Bilek,
    Amorphous and crystalline phases in thermal quench simulations of alumina,
    The Journal of Chemical Physics 126 (2007) 204709 (abstract)
  24. Dean C. Sayle, Thi X. T. Sayle,
    High-Pressure Crystallisation of TiO2 Nanoparticles,
    Journal of Computational and Theoretical Nanoscience 4 (2007) 299–308 (abstract)
  25. J. He et al.,
    Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations,
    Acta Materialia 55 (2007) 4325–4337 (abstract)
  26. Maria Castro et al.,
    Co-templating and modelling in the rational synthesis of zeolitic solids,
    Chem. Commun. (2007) 3470–3472 (abstract)
  27. A. Rabdel Ruiz-Salvador, Neyvis Almora-Barrios, Ariel Gomez and Dewi W. Lewis,
    Interplay of water, extra-framework cations and framework atoms in the structure of low-silica zeolites: the case of the natural zeolite Goosecreekite as studied by computer simulation,
    Phys. Chem. Chem. Phys. 9 (2007) 521–532 (abstract)
  28. German Sastre,
    A computational chemistry insight in the role of structure directing agents in the synthesis of zeolites,
    Phys. Chem. Chem. Phys. 9 (2007) 1052–1058 (abstract)
  29. Scott M. Woodley,
    Engineering microporous architectures: combining evolutionary algorithms with predefined exclusion zones,
    Phys. Chem. Chem. Phys. 9 (2007) 1070–1077 (abstract)
  30. Gabriele Ricchiardi et al.,
    Direct observation and modelling of ordered hydrogen adsorption and catalyzed ortho-para conversion on ETS-10 titanosilicate material,
    Phys. Chem. Chem. Phys. 9 (2007) 2753–2760 (abstract)
  31. Pawel Rejmak, Marek Sierka and Joachim Sauer,
    Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide,
    Phys. Chem. Chem. Phys. 9 (2007) 5446–5456 (abstract)
  32. Romel M Araujo, Krisztián Lengyel, Robert A Jackson, László Kovács, Mário E G Valerio,
    A computational study of intrinsic and extrinsic defects in LiNbO3,
    J. Phys.: Condens. Matter 19 (2007) 046211 (abstract)
  33. F L Tang and X Zhang,
    Layer-stripes in charge-ordered La1-xCaxMnO3 (x = 1/3,1/2, and 2/3),
    J. Phys.: Condens. Matter 19 (2007) 106216 (abstract)
  34. Munima B Sahariah and Charudatt Y Kadolkar,
    Short range potential parameters and electronic polarizabilities of β-Ga2O3,
    J. Phys.: Condens. Matter 19 (2007) 156215 (abstract)
  35. Martin T Dove, Alexandra K A Pryde, Volker Heine and Kenton D Hammonds,
    Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates,
    J. Phys.: Condens. Matter 19 (2007) 275209 (abstract)
  36. J Purans, A Kuzmin, E Cazzanelli and G Mariotto,
    Disorder-induced Raman scattering in rhenium trioxide (ReO3),
    J. Phys.: Condens. Matter 19 (2007) 226206 (abstract)
  37. Yukio Sato, Takahisa Yamamoto and Yuichi Ikuhara,
    Atomic Structures and Electrical Properties of ZnO Grain Boundaries,
    Journal of the American Ceramic Society 90 (2007) 337–357 (abstract)
  38. A. Gotte, M. Baudin, A.G. Cabello-Cartagena, J. Vogt and H. Weiss,
    Theoretical and experimental studies of the structure and dynamics of the CaF2(111) surface,
    Surface Science 601 (2007) 411–418 (abstract)
  39. Maria Alfredsson et al.,
    Dopant control over the crystal morphology of ceramic materials,
    Surface Science 601 (2007) 4793–4800 (abstract)
  40. Pavlin D. Mitev and Kersti Hermansson,
    Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results,
    Surface Science 601 (2007) 5359–5367 (abstract)
  41. E.M. Diniz and C.W.A. Paschoal,
    Atomistic simulation of the crystal structure and bulk properties of RE(TiTa)O6 (RE=Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb) compounds,
    Journal of Physics and Chemistry of Solids 68 (2007) 153–157 (abstract)
  42. Nasser Y. Mostafa and Paul W. Brown,
    Computer simulation of stoichiometric hydroxyapatite: Structure and substitutions,
    Journal of Physics and Chemistry of Solids 68 (2007) 431–437 (abstract)
  43. E. Kendrick, M.S. Islam and P.R. Slater,
    Investigation of the structural changes on Zn doping in the apatite-type oxide ion conductor La9.33Si6O26: A combined neutron diffraction and atomistic simulation study,
    Solid State Ionics 177 (2007) 3411–3416 (abstract)
  44. A. Gotte, D. Spangberg, K. Hermansson and M. Baudin,
    Molecular dynamics study of oxygen self-diffusion in reduced CeO2,
    Solid State Ionics 178 (2007) 1421–1427 (abstract)
  45. D.F. Plant, G. Maurin, I. Deroche and P.L. Llewellyn,
    Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+-CO2 force field,
    Microporous and Mesoporous Materials 99 (2007) 70–78 (abstract)
  46. I. Deroche, G. Maurin, P.L. Llewellyn, M. Castro and P.A. Wright,
    Silicon distribution in SAPO materials: A computational study of STA-7 Combined to i29Si MAS NMR spectroscopy,
    Microporous and Mesoporous Materials 107 (2007) 268–275 (abstract)
  47. David Plant, Herve Jobic, Philip Llewellyn and Guillaume Maurin,
    CO2 diffusivity in LiY and NaY faujasite systems: a combination of molecular dynamics simulations and quasi-elastic neutron scattering experiments,
    Adsorption 13 (2007) 209–214 (abstract)
  48. A. Kruth, R. A. Davies, M. S. Islam, and J. T. S. Irvine,
    Combined Neutron Diffraction and Atomistic Modeling Studies of Structure, Defects, and Water Incorporation in Doped Barium Cerate Perovskites,
    Chem. Mater. 19 (2007) 1239–1248 (abstract)
  49. Alfonso Pedone, Gianluca Malavasi, Alastair N. Cormack, Ulderico Segre, and M. Cristina Menziani,
    Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques,
    Chem. Mater. 19 (2007) 3144–3154 (abstract)
  50. Alexey A. Markov et al.,
    Oxygen Nonstoichiometry and Ionic Conductivity of Sr3Fe2-xScxO7-δ,
    Chem. Mater. 19 (2007) 3980–3987 (abstract)
  51. Qiaoliang Bao et al.,
    Lithium Insertion in Channel-Structured β-AgVO3: In Situ Raman Study and Computer Simulation,
    Chem. Mater. 19 (2007) 5965–5972 (abstract)
  52. B.L. Huang, A.J.H. McGaughey and M. Kaviany,
    Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations,
    International Journal of Heat and Mass Transfer 50 (2007) 393–404 (abstract)
  53. Becky A. Gee,
    Vanadium-51 solid-state NMR electric field gradient tensors: A DFT-embedded ion and isolated cluster study of crystalline vanadium oxides,
    Solid State Nuclear Magnetic Resonance 30 (2007) 171–181 (abstract)
  54. Victor L. Vinograd et al.,
    Coupled Al/Si and O/N order/disorder in BaYb[Si4-xAlxOxN7-x] sialon: neutron powder diffraction and Monte Carlo simulations,
    Zeitschrift fur Kristallographie 222 (2007) 402–415 (abstract)
  55. Victor L. Vinograd, Benjamin P. Burton, Julian D. Gale, Neil L. Allan and Bjorn Winkler,
    Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations,
    Geochimica et Cosmochimica Acta 71 (2007) 974–983 (abstract)
  56. Martin Reich, Rodney C. Ewing, Todd A. Ehlers and Udo Becker,
    Low-temperature anisotropic diffusion of helium in zircon: Implications for zircon (U.Th)/He thermochronometry,
    Geochimica et Cosmochimica Acta 71 (2007) 3119–3130 (abstract)
  57. J. N. Grima, V. Zammit, R. Gatt, A. Alderson, K. E. Evans,
    Auxetic behaviour from rotating semi-rigid units,
    physica status solidi (b) 244 (2007) 866–882 (abstract)
  58. A. C. S. de Mello et al.,
    Optical properties of pure and Cr3+M doped BGO ceramic scintillators,
    physica status solidi (c) 4 (2007) 980–983 (abstract)
  59. A. N. Blacklocks, A. V. Chadwick, R. A. Jackson and K. B. Hutton,
    Investigation into thallium sites and defects in doped scintillation crystals,
    physica status solidi (c) 4 (2007) 1008–1011 (abstract)
  60. A. Chroneos, M. R. Levy, C. R. Stanek, K. McClellan and R. W. Grimes,
    Intrinsic defect processes in bixbyite sesquioxides,
    physica status solidi (c) 4 (2007) 1213–1216 (abstract)
  61. Mark R. Levy, Ankoor Patel, Christopher R. Stanek, Ken McClellan, Robin W. Grimes,
    Defect structure behaviour in metal halides,
    physica status solidi (c) 4 (2007) 1226–1229 (abstract)
  62. Teng Chen et al.,
    Computer simulation of Nb-doping PBWO4 crystal,
    Nuclear Instruments and Methods in Physics Research A 575 (2007) 390–394 (abstract)
  63. B.S. Thomas, N.A. Marks and B.D. Begg,
    Defects and threshold displacement energies in SrTiO3 perovskite using atomistic computer simulations,
    Nuclear Instruments and Methods in Physics Research B 254 (2007) 211–218 (abstract)
  64. A. Chartier and L. Van Brutzel,
    Modeling of point defects and rare gas incorporation in uranium mono-carbide,
    Nuclear Instruments and Methods in Physics Research B 255 (2007) 146–150 (abstract)
  65. E.M. Diniz and C.W.A. Paschoal,
    About the mechanism of the reconstructive structural phase transition underwent by tysonite LaF3 under pressure,
    Physica B 391 (2007) 228–230 (abstract)
  66. Aveek Chatterjee, Asha Bhat and Kevin Matocha,
    Investigation of electrically active defects of silicon carbide using atomistic scale modeling and simulation,
    Physica B 401-402 (2007) 81–84 (abstract)
  67. Teng Chen et al.,
    First-principles study on the La3+ doping PbWO4 crystal for different doping concentrations,
    Physics Letters A 363 (2007) 477–481 (abstract)
  68. G. C. Mather, M. S. Islam, F. M. Figueiredo,
    Atomistic Study of a CaTiO3-Based Mixed Conductor: Defects, Nanoscale Clusters, and Oxide-Ion Migration,
    Advanced Functional Materials 17 (2007) 905–912 (abstract)
  69. Julian R. Tolchard, Peter R. Slater, and M. Saiful Islam,
    Insight into Doping Effects in Apatite Silicate Ionic Conductors,
    Advanced Functional Materials 17 (2007) 2564–2571 (abstract)
  70. Alfonso Pedone et al.,
    An ab initio parameterized interatomic force field for hydroxyapatite,
    J. Mater. Chem. 17 (2007) 2061–2068 (abstract)
  71. Johannes Kastner, Stephan Thiel, Hans Martin Senn, Paul Sherwood, and Walter Thiel,
    Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding,
    J. Chem. Theory Comput. 3 (2007) 1064–1072 (abstract)
  72. Alexander Chroneos, Nicholas J. Ashley, Kaajal H. Desai, John F. Maguire and R. W. Grimes,
    Optimized hydrogen positions for aluminium and iron containing hydroxide minerals,
    Journal of Materials Science 42 (2007) 2024–2029 (abstract)
  73. Y.V. Pivak, V.V. Kharton, E.N. Naumovich, J.R. Frade and F.M.B. Marques,
    Ionic and electronic transport in La2Ti2SiO9-based materials,
    Journal of Solid State Chemistry 180 (2007) 1259–1271 (abstract)
  74. E. R. Cope and M. T. Dove,
    Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program,
    Journal of Applied Crystallography 40 (2007) 589–594 (abstract)
  75. Stefan T. Bromley,
    A computational study into the viability of new molecular materials polymorphs based on fully-coordinated inorganic nanoclusters,
    CrystEngComm 9 (2007) 463–466 (abstract)
  76. Anastasios Antonakos, Efthymios Liarokapia and Theodora Leventouri,
    Micro-Raman and FTIR studies of synthetic and natural apatites,
    Biomaterials 28 (2007) 3043–3054 (abstract)
  77. Xiuyan Zhang, Qiren Zhang and Tingyu Liu,
    First-principles study on the effect of the interstitial oxygen ion on the spectral properties of PWO crystal and the origin of the green luminescence band,
    Solid State Communications 142 (2007) 647–650 (abstract)
  78. Gavin Mountjoy,
    The local atomic environment of oxygen in silicate glasses from molecular dynamics,
    Journal of Non-Crystalline Solids 353 (2007) 1849–1853 (abstract)
  79. Rangmian Xie and Qiren Zhang,
    Simulation study of the defect models of Cr-doped PbWO4 crystal and Cr, La-co-doped PbWO4 crystal,
    Journal of Alloys and Compounds 439 (2007) 326–329 (abstract)
  80. Mark R. Levy, Christopher R. Stanek, Alexander Chroneos and Robin W. Grimes,
    Defect chemistry of doped bixbyite oxides,
    Solid State Sciences 9 (2007) 588–593 (abstract)
  81. S. Yakovlev et al.,
    Mixed conductivity, thermal expansion and defect chemistry of A-site deficient LaNi0.5Ti0.5O3-δ,
    Journal of the European Ceramic Society 27 (2007) 4279–4282 (abstract)
  82. Claus H. Ruscher, Nadine Eils, Lars Robben and Hartmut Schneider,
    Hydrogen bonding and diffusion in mullite,
    Journal of the European Ceramic Society 28 (2007) 393–400 (abstract)
  83. Erika J. Palin and Richard J. Harrison,
    A Monte Carlo investigation of the thermodynamics of cation ordering in 2-3 spinels,
    American Mineralogist 92 (2007) 1334–1345 (abstract)
  84. Victor L. Vinograd, Julian D. Gale and Bjorn Winkler,
    Thermodynamics of mixing in diopside–jadeite, CaMgSi2O6–NaAlSi2O6, solid solution from static lattice energy calculations,
    Physics and Chemistry of Minerals 34 (2007) 713–725 (abstract)
  85. Cristina Tealdi et al.,
    Defect and transport properties of the NdCoO3 catalyst and sensor material,
    Progress in Solid State Chemistry 35 (2007) 491–499 (abstract)
  86. K. Govers, S. Lemehov, M. Hou and M. Verwerft,
    Comparison of interatomic potentials for UO2. Part I: Static calculations,
    Journal of Nuclear Materials 366 (2007) 161–177 (abstract)
  87. R. Maranganti and P. Sharma,
    A novel atomistic approach to determine strain-gradient elasticity constants: Tabulation and comparison for various metals, semiconductors, silica, polymers and the (Ir) relevance for nanotechnologies,
    Journal of the Mechanics and Physics of Solids 55 (2007) 1823–1852 (abstract)
  88. V. L. Vinograd et al.,
    Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites,
    Petrology 15 (2007) 427–440 (abstract)
  89. D. Terentyev,
    Molecular dynamics study of oxygen transport and thermal properties of mixed oxide fuels,
    Computational Materials Science 40 (2007) 319–326 (abstract)
  90. E.F.V. Carvalho, E.M. Diniz and C.W.A. Paschoal,
    Behavior of the elastic and mechanical properties of Ba2BiTaO6 compound under pressure changes,
    Computational Materials Science 40 (2007) 417–420 (abstract)
  91. Yajie Lei, Youping Chen and James D. Lee,
    Atomistic study of lattice structure of BiScO3,
    Computational Materials Science 41 (2007) 242–246 (abstract)
  92. Mario E.G. Valerio et al.,
    Structural and optical properties of Nd- and Tb-doped BaY2F8,
    Optical Materials 30 (2007) 184–187 (abstract)
  93. John Meurig Thomas and Jacek Klinowski,
    Systematic Enumeration of Microporous Solids: Towards Designer Catalysts,
    Angewandte Chemie International Edition 46 (2007) 7160–7163 (abstract)
  94. Stepan Sklenak et al.,
    Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution 27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5,
    Angewandte Chemie International Edition 46 (2007) 7286–7289 (abstract)
  95. Heiko Jacobsen and Mark J. Fink,
    Decomposition Cascades of Dicoordinate Copper(I) Chalcogenides,
    European Journal of Inorganic Chemistry 33 (2007) 5294–5299 (abstract)
  96. J.D. Gale, A. L. Rohl,
    An efficient technique for the prediction of solvent-dependent morphology: The COSMIC method,
    Molecular Simulation 33 (2007) 1237–1246 (abstract)
  97. M. Corno, R. Orlando, B. Civalleri, P. Ugliengo,
    Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs,
    European Journal of Mineralogy 19 (2007) 757–767 (abstract)
  98. E. J. Palin, R. J. Harrison,
    A computational investigation of cation ordering phenomena in the binary spinel system MgAl2O4-FeAl2O4,
    Mineralogical Magazine 71 (2007) 611–624 (abstract)

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