BIOVIA Materials Studio

Solve key materials and chemical research problems with an integrated, multi-scale modeling environment that delivers a complete range of simulation methods.

GULP Scientific References - 2011

  1. Raffaella Demichelis, Paolo Raiteri, Julian D. Gale, David Quigley, Denis Gebauer,
    Stable prenucleation mineral clusters are liquid-like ionic polymers,
    Nature Communications 2 (2011) 590 ( abstract )
  2. Thomas W. Chamberlain et al.,
    Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale,
    Nature Chemistry 3 (2011) 732–737 ( abstract )
  3. A. Robert Armstrong, Christopher Lyness, Pooja M. Panchmatia, M. Saiful Islam, Peter G. Bruce,
    The lithium intercalation process in the low-voltage lithium battery anode Li1+xV1-xO2,
    Nature Materials 10 (2011) 223–229 ( abstract )
  4. Thomas W. Keal, Paul Sherwood, Gargi Dutta, Alexey A. Sokol and C. Richard A. Catlow,
    Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations,
    Proceedings of the Royal Society A 467 (2011) 1900–1924 ( abstract )
  5. Scott M. Woodley,
    Atomistic and electronic structure of (X2O3)n nanoclusters; n=1-5, X=B, Al, Ga, In and Tl,
    Proceedings of the Royal Society A 467 (2011) 2020–2042 ( abstract )
  6. Aron Walsh,
    Surface oxygen vacancy origin of electron accumulation in indium oxide,
    Applied Physics Letters 98 (2011) 261910 ( abstract )
  7. Anne Myers Kelley,
    Electron-Phonon Coupling in CdSe Nanocrystals from an Atomistic Phonon Model,
    ACS Nano 5 (2011) 5254–5262 ( abstract )
  8. Jin-Wu Jiang, Jian-Sheng Wang, and Baowen Li,
    A nonequilibrium Green's function study of thermoelectric properties in single-walled carbon nanotubes,
    Journal of Applied Physics 109 (2011) 014326 ( abstract )
  9. Tengfei Luo and John R. Lloyd,
    Molecular dynamics study of thermal transport in GaAs-self-assembly monolayer-GaAs junctions with ab initio characterization of thiol-GaAs bonds,
    Journal of Applied Physics 109 (2011) 034301 ( abstract )
  10. Changwook Jeong, Supriyo Datta, and Mark Lundstrom,
    Full dispersion versus Debye model evaluation of lattice thermal conductivity with a Landauer approach,
    Journal of Applied Physics 109 (2011) 073718 ( abstract )
  11. J. A. Dawson, C. L. Freeman, L.-B. Ben, J. H. Harding, and D. C. Sinclair,
    An atomistic study into the defect chemistry of hexagonal barium titanate,
    Journal of Applied Physics 109 (2011) 084102 ( abstract )
  12. A. P. A. Moraes et al.,
    Structural and optical properties of rare earth–doped (Ba0.77Ca0.23)1-x(Sm, Nd, Pr, Yb)xTiO3,
    Journal of Applied Physics 109 (2011) 124102 ( abstract )
  13. P. Marton and C. Elsasser,
    Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO3 from first principles,
    Physical Review B 83 (2011) 020106 ( abstract )
  14. Martijn A. Zwijnenburg and Stefan T. Bromley,
    Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide,
    Physical Review B 83 (2011) 024104 ( abstract )
  15. Bo Qiu, Lin Sun, and Xiulin Ruan,
    Lattice thermal conductivity reduction in Bi2Te3 quantum wires with smooth and rough surfaces: A molecular dynamics study,
    Physical Review B 83 (2011) 035312 ( abstract )
  16. Xiaoxi Ni, Meng Lee Leek, Jian-Sheng Wang, Yuan Ping Feng, Baowen Li,
    Anomalous thermal transport in disordered harmonic chains and carbon nanotubes,
    Physical Review B 83 (2011) 045408 ( abstract )
  17. Chengguo Zhang, X. Zhang, Yonghao Sun, and Shuyi Liu,
    Atomistic simulation of Y-site substitution in multiferroic h-YMnO3,
    Physical Review B 83 (2011) 054104 ( abstract )
  18. Pavel Marton, Takahiro Shimada, Takayuki Kitamura, and Christian Elsasser,
    First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO3,
    Physical Review B 83 (2011) 064110 ( abstract )
  19. Pratyush Tiwary, Axel van de Walle, Byoungseon Jeon and Niels Gronbech-Jensen,
    Interatomic potentials for mixed oxide and advanced nuclear fuels,
    Physical Review B 83 (2011) 094104 ( abstract )
  20. Peng Han and Gabriel Bester,
    Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures,
    Physical Review B 83 (2011) 174304 ( abstract )
  21. Aron Walsh, C. Richard A. Catlow, Alastair G. H. Smith, Alexey A. Sokol, and Scott M. Woodley,
    Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations,
    Physical Review B 83 (2011) 220301 ( abstract )
  22. Aron Walsh, Alexey A. Sokol, C. Richard A. Catlow,
    Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide,
    Physical Review B 83 (2011) 224105 ( abstract )
  23. N. D. Todorov et al.,
    Comparative Raman study of isostructural YCrO3 and YMnO3: Effects of structural distortions and twinning,
    Physical Review B 83 (2011) 224303 ( abstract )
  24. Norawit Krainara, Jumras Limtrakul, Francesc Illas, and Stefan T. Bromley,
    Structural and electronic bistability in ZnS single sheets and single-walled nanotubes,
    Physical Review B 83 (2011) 233305 ( abstract )
  25. Sabine Korbel and Christian Elsasser,
    Ab initio and atomistic study of ferroelectricity in copper-doped potassium niobate,
    Physical Review B 84 (2011) 014109 ( abstract )
  26. B. E. Hanken, C. R. Stanek, N. Gronbech-Jensen, M. Asta,
    Computational study of the energetics of charge and cation mixing in U1-xCexO2,
    Physical Review B 84 (2011) 085131 ( abstract )
  27. Yongqing Cai, Chun Zhang, and Yuan Ping Feng,
    Dielectric properties and lattice dynamics of α-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO2,
    Physical Review B 84 (2011) 094107 ( abstract )
  28. Tue Gunst, Troels Markussen, Antti-Pekka Jauho, and Mads Brandbyge,
    Thermoelectric properties of finite graphene antidot lattices,
    Physical Review B 84 (2011) 155449 ( abstract )
  29. H. Meskine and P. A. Mulheran,
    Simulation of reconstructions of the polar ZnO(0001) surfaces,
    Physical Review B 84 (2011) 165430 ( abstract )
  30. Clemens Simbrunner et al.,
    Epitaxy of Rodlike Organic Molecules on Sheet Silicates - A Growth Model Based on Experiments and Simulations,
    Journal of the American Chemical Society 133 (2011) 3056–3062 ( abstract )
  31. A. Robert Armstrong, Navaratnarajah Kuganathan, M. Saiful Islam, and Peter G. Bruce,
    Structure and Lithium Transport Pathways in Li2FeSiO4 Cathodes for Lithium Batteries,
    Journal of the American Chemical Society 133 (2011) 13031–13035 ( abstract )
  32. Qi Wang, Ricardo Grau-Crespo, and Nora H. de Leeuw,
    Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO3 Solid Solution: A Computer Simulation Study,
    The Journal of Physical Chemistry B 115 (2011) 13854–13861 ( abstract )
  33. Zak E. Hughes, Louise A. Carrington, Paolo Raiteri, and Julian D. Gale,
    A Computational Investigation into the Suitability of Purely Siliceous Zeolites as Reverse Osmosis Membranes,
    The Journal of Physical Chemistry C 115 (2011) 4063–4075 ( abstract )
  34. Andrew M. Beale et al.,
    Probing ZnAPO-34 Self-Assembly Using Simultaneous Multiple in Situ Techniques,
    The Journal of Physical Chemistry C 115 (2011) 6331–6340 ( abstract )
  35. Maxim V. Peskov and Xiaodong Zou,
    Germanates Built from Ge10(O, OH)27-28 and Ge7(O, OH, F)19 Secondary Building Units: From Systematic Study of Reported Compounds to Rational Design of Novel Structures,
    The Journal of Physical Chemistry C 115 (2011) 7729–7739 ( abstract )
  36. Shengli Zhang et al.,
    Field-Emission Mechanism of Island-Shaped Graphene-BN Nanocomposite,
    J. Phys. Chem. C 115 (2011) 9471–9476 ( abstract )
  37. Osbert Zheng Tan, Michael C. H. Wu, Viorel Chihaia, and Jer-Lai Kuo,
    Physisorption Structure of Water on the GaN Polar Surface: Force Field Development and Molecular Dynamics Simulations,
    J. Phys. Chem. C 115 (2011) 11684–11693 ( abstract )
  38. V. G. Ivanov, B. Aguilar Reyes, E. Fritsch, and E. Faulques,
    Vibrational States in Opals Revisited,
    J. Phys. Chem. C 115 (2011) 11968–11975 ( abstract )
  39. Shijun Xiao, Scott A. Edwards, and Frauke Grater,
    A New Transferable Forcefield for Simulating the Mechanics of CaCO3 Crystals,
    J. Phys. Chem. C 115 (2011) 20067–20075 ( abstract )
  40. Samuel T. Murphy, Philippe Zeller, Alain Chartier, and Laurent Van Brutzel,
    Atomistic Simulation of the Structural, Thermodynamic, and Elastic Properties of Li2TiO3,
    J. Phys. Chem. C 115 (2011) 21874–21881 ( abstract )
  41. Yuriy G. Bushuev and German Sastre,
    Atomistic Simulation of Water Intrusion-Extrusion in ITQ-4 (IFR) and ZSM-22 (TON): The Role of Silanol Defects,
    J. Phys. Chem. C 115 (2011) 21942–21953 ( abstract )
  42. Osbert Zheng Tan, K. H. Tsai, Michael C. H. Wu, and Jer-Lai Kuo,
    Structural and Dynamic Properties of Water on the GaN Polar Surface,
    J. Phys. Chem. C 115 (2011) 22444–22450 ( abstract )
  43. Cuong M. Nguyen, Bart A. De Moor, Marie-Francoise Reyniers, and Guy B. Marin,
    Physisorption and Chemisorption of Linear Alkenes in Zeolites: A Combined QM-Pot(MP2//B3LYP:GULP) - Statistical Thermodynamics Study,
    J. Phys. Chem. C 115 (2011) 23831–23847 ( abstract )
  44. Nitin Kumar et al.,
    Faster proton transfer dynamics of water on SnO2 compared to TiO2,
    Journal of Chemical Physics 134 (2011) 044706 ( abstract )
  45. John C. Duda, Christopher B. Saltonstall, Pamela M. Norris, and Patrick E. Hopkins,
    Assessment and prediction of thermal transport at solid-self-assembled monolayer junctions,
    Journal of Chemical Physics 134 (2011) 094704 ( abstract )
  46. J. Kulveit, P. Demo, K. Polak, A. M. Sveshnikov, and Z. Kozisek,
    Formation of structured nanophases in halide crystals,
    Journal of Chemical Physics 134 (2011) 144504 ( abstract )
  47. Jie Chen, Gang Zhang, and Baowen Li,
    Phonon coherent resonance and its effect on thermal transport in core-shell nanowires,
    Journal of Chemical Physics 135 (2011) 104508 ( abstract )
  48. Jie Chen, Gang Zhang, and Baowen Li,
    A universal gauge for thermal conductivity of silicon nanowires with different cross sectional geometries,
    Journal of Chemical Physics 135 (2011) 204705 ( abstract )
  49. Stefano Leoni, Salah Eddine Boulfelfel, Igor A. Baburin,
    A Walk on the Chemical Landscape: The Role of B33 along the B1-B2 Phase Transition in RbF and NaBr,
    Zeitschrift fur anorganische und allgemeine Chemie 637 (2011) 864–869 ( abstract )
  50. Rouzbeh Shahsavari, Roland J.-M. Pellenq and Franz-Josef Ulm,
    Empirical force fields for complex hydrated calcio-silicate layered materials,
    Physical Chemistry Chemical Physics 13 (2011) 1002–1011 ( abstract )
  51. Laurent A. Baumes, Frederic Kruger, Santiago Jimenez, Pierre Collet and Avelino Corma,
    Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU programming,
    Physical Chemistry Chemical Physics 13 (2011) 4674–4678 ( abstract )
  52. Arif Ismail, James Hooper, Javier B. Giorgi and Tom K. Woo,
    A DFT+U study of defect association and oxygen migration in samarium-doped ceria,
    Physical Chemistry Chemical Physics 13 (2011) 6116–6124 ( abstract )
  53. Ding Rong Ou, Fei Ye and Toshiyuki Mori,
    Defect clustering and local ordering in rare earth co-doped ceria,
    Physical Chemistry Chemical Physics 13 (2011) 9554–9560 ( abstract )
  54. Ramdas Pophale, Phillip A. Cheeseman and Michael W. Deem,
    A database of new zeolite-like materials,
    Physical Chemistry Chemical Physics 13 (2011) 12407–12412 ( abstract )
  55. M. Gilbert and J. H. Harding,
    Energetics of Ce and Pu incorporation into zirconolite waste-forms,
    Physical Chemistry Chemical Physics 13 (2011) 13021–13025 ( abstract )
  56. I. D. Seymour, A. Chroneos, J. A. Kilner and R. W. Grimes,
    Defect processes in orthorhombic LnBaCo2O5.5 double perovskites,
    Physical Chemistry Chemical Physics 13 (2011) 15305–15310 ( abstract )
  57. Julian D. Gale, Paolo Raiteri and Adri C. T. van Duin,
    A reactive force field for aqueous-calcium carbonate systems,
    Physical Chemistry Chemical Physics 13 (2011) 16666–16679 ( abstract )
  58. Jamieson K. Christie, Jahangir Malik and Antonio Tilocca,
    Bioactive glasses as potential radioisotope vectors for in situ cancer therapy: investigating the structural effects of yttrium,
    Physical Chemistry Chemical Physics 13 (2011) 17749–17755 ( abstract )
  59. Thi X. T. Sayle et al.,
    Mechanical properties of ceria nanorods and nanochains; the effect of dislocations, grain-boundaries and oriented attachment,
    Nanoscale 3 (2011) 1823–1837 ( abstract )
  60. Bijay K. Agarwalla, Lifa Zhang, Jian-Sheng Wang and Baowen Li,
    Phonon Hall effect in ionic crystals in the presence of static magnetic field,
    The European Physical Journal B 81 (2011) 197–202 ( abstract )
  61. Kah Chun Lau and Brett I Dunlap,
    Molecular dynamics simulation of yttria-stabilized zirconia (YSZ) crystalline and amorphous solids,
    Journal of Physics: Condensed Matter 23 (2011) 035401 ( abstract )
  62. M Maczka et al.,
    A Raman scattering study of pressure-induced phase transitions in nanocrystalline Bi2MoO6,
    Journal of Physics: Condensed Matter 23 (2011) 045401 ( abstract )
  63. John C Duda, Timothy S English, Donald A Jordan, Pamela M Norris and William A Soffa,
    Reducing thermal conductivity of binary alloys below the alloy limit via chemical ordering,
    Journal of Physics: Condensed Matter 23 (2011) 205401 ( abstract )
  64. Andrea Sanson,
    Bond thermal expansion and effective pair potential in crystals: the case of cadmium selenide,
    Journal of Physics: Condensed Matter 23 (2011) 315401 ( abstract )
  65. K. H. L. Zhang et al.,
    Thickness dependence of the strain, band gap and transport properties of epitaxial In2O3 thin films grown on Y-stabilised ZrO2(111),
    Journal of Physics: Condensed Matter 23 (2011) 334211 ( abstract )
  66. Paolo Raiteri, Julian D Gale and Giovanni Bussi,
    Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach,
    Journal of Physics: Condensed Matter 23 (2011) 334213 ( abstract )
  67. Ilker Demiroglu, Daniele Stradi, Francesc Illas and Stefan T Bromley,
    A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport,
    Journal of Physics: Condensed Matter 23 (2011) 334215 ( abstract )
  68. Aron Walsh, C Richard A Catlow, Martina Miskufova and Alexey A Sokol,
    Electron and hole stability in GaN and ZnO,
    Journal of Physics: Condensed Matter 23 (2011) 334217 ( abstract )
  69. W Paraguassu et al.,
    Vibrational properties of RbNd(WO4)2: high pressure Raman study, structural and phonon calculations,
    Journal of Physics: Condensed Matter 23 (2011) 405901 ( abstract )
  70. Ingo Salzmann et al.,
    Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling,
    Crystal Growth & Design 11 (2011) 600–606 ( abstract )
  71. Francesco Roberto Massaro, Marco Rubbo, and Dino Aquilano,
    Theoretical Equilibrium Morphology of Gypsum (CaSO4.2H2O). 2. The Stepped Faces of the Main [001] Zone,
    Crystal Growth & Design 11 (2011) 1607–1614 ( abstract )
  72. Hegoi Manzano et al.,
    Impact of Chemical Impurities on the Crystalline Cement Clinker Phases Determined by Atomistic Simulations,
    Crystal Growth & Design 11 (2011) 2964–2972 ( abstract )
  73. Dino Aquilano, Marco Bruno, Francesco Roberto Massaro, and Marco Rubbo,
    Theoretical Equilibrium Shape of Calcite. 2. [-441] Zone and Its Role in Biomineralization,
    Crystal Growth & Design 11 (2011) 3985–3993 ( abstract )
  74. Francesco Roberto Massaro, Massimo Moret, Marco Bruno, Marco Rubbo, and Dino Aquilano,
    Equilibrium and Growth Morphology of Oligoacenes: Periodic Bond Chains (PBC) Analysis of Tetracene Crystal,
    Crystal Growth & Design 11 (2011) 4639–4646 ( abstract )
  75. Eiken Haussuhl et al.,
    High temperature elastic properties of Mg-cordierite: experimental studies and atomistic simulations,
    Zeitschrift fur Kristallographie 226 (2011) 236–253 ( abstract )
  76. E.I. Saavedra Flores, S. Adhikari, M.I. Friswell, F. Scarpa,
    Hyperelastic finite element model for single wall carbon nanotubes in tension,
    Computational Materials Science 50 (2011) 1083–1087 ( abstract )
  77. Chengguo Zhang and X. Zhang,
    Effect of negative pressure on superconducting transition temperature of MgB2,
    Computational Materials Science 50 (2011) 1097–1101 ( abstract )
  78. Chen W. Li, Michael M. McKerns, B. Fultz,
    A Raman Spectrometry Study of Phonon Anharmonicity of Zirconia at Elevated Temperatures,
    Journal of the American Ceramic Society 94 (2011) 224–229 ( abstract )
  79. Jincheng Du et al.,
    Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulation,
    Journal of the American Ceramic Society 94 (2011) 2393–2401 ( abstract )
  80. F. Puertas et al.,
    A model for the C-A-S-H gel formed in alkali-activated slag cements,
    Journal of the European Ceramic Society 31 (2011) 2043–2056 ( abstract )
  81. S. Galmarini et al.,
    Atomistic modeling of dopant segregation in α-alumina ceramics: Coverage dependent energy of segregation and nominal dopant solubility,
    Journal of the European Ceramic Society 31 (2011) 2839–2852 ( abstract )
  82. C.W. Huang, W.C.J. Wei, C.S. Chen, J.C. Chen,
    Molecular dynamics simulation on ionic conduction process of oxygen in Ce1-xMxO2-x/2,
    Journal of the European Ceramic Society 31 (2011) 3159–3169 ( abstract )
  83. Guido Ori, Monia Montorsi, Alfonso Pedone, Cristina Siligardi,
    Insight into the structure of vanadium containing glasses: A molecular dynamics study,
    Journal of Non-Crystalline Solids 357 (2011) 2571–2579 ( abstract )
  84. A. Anspoks, A. Kuzmin,
    Interpretation of the Ni K-edge EXAFS in nanocrystalline nickel oxide using molecular dynamics simulations,
    Journal of Non-Crystalline Solids 357 (2011) 2604–2610 ( abstract )
  85. Benoit Dubacq, Olivier Vidal and Eric Lewin,
    Atomistic investigation of the pyrophyllitic substitution and implications on clay stability,
    American Mineralogist 96 (2011) 241–249 ( abstract )
  86. Rajesh Tripathi, Grahame R. Gardiner, M. Saiful Islam, and Linda F. Nazar,
    Alkali-ion Conduction Paths in LiFeSO4F and NaFeSO4F Tavorite-Type Cathode Materials,
    Chemistry of Materials 23 (2011) 2278–2284 ( abstract )
  87. Alfonso Pedone, Giacomo Prampolini, Susanna Monti, and Vincenzo Barone,
    Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties.
    Chemistry of Materials 23 (2011) 5016–5023 ( abstract )
  88. P. Shukla, A. Chernatynskiy, J. C. Nino, S. B. Sinnott and S. R. Phillpot,
    Effect of inversion on thermoelastic and thermal transport properties of MgAl2O4 spinel by atomistic simulation,
    Journal of Materials Science 46 (2011) 55–62 ( abstract )
  89. Masato Yoshiya and Takashi Oyama,
    Impurity and vacancy segregation at symmetric tilt grain boundaries in Y2O3-doped ZrO2,
    Journal of Materials Science 46 (2011) 4176–4190 ( abstract )
  90. Eleanor E. Jay, Phillip M. Mallinson, Shirley K. Fong, Brian L. Metcalfe and Robin W. Grimes,
    Divalent cation diffusion in calcium fluorapatite,
    Journal of Materials Science 46 (2011) 7459–7465 ( abstract )
  91. Shani Sperinck, Paolo Raiteri, Nigel Marks and Kate Wright,
    Dehydroxylation of kaolinite to metakaolin - a molecular dynamics study,
    Journal of Materials Chemistry 21 (2011) 2118–2125 ( abstract )
  92. Martijn A. Zwijnenburg and Stefan T. Bromley,
    Structure direction in zinc oxide and related materials by cation substitution: an analogy with zeolites,
    Journal of Materials Chemistry 21 (2011) 15255–15261 ( abstract )
  93. Bu Wang, Raymond J. Lewis, Alastair N. Cormack,
    Computer simulations of large-scale defect clustering and nanodomain structure in gadolinia-doped ceria,
    Acta Materialia 59 (2011) 2035–2045 ( abstract )
  94. Tsubasa Nakagawa et al.,
    Grain boundary character dependence of oxygen grain boundary diffusion in α-Al2O3 bicrystals,
    Scripta Materialia 65 (2011) 544–547 ( abstract )
  95. M. Rubbo, F. R. Massaro, D. Aquilano, W. Vanzetti,
    Morphology of gypsum: a case study,
    Crystal Research and Technology 46 (2011) 779–783 ( abstract )
  96. E. Kendrick et al.,
    Novel Aspects of the Conduction Mechanisms of Electrolytes Containing Tetrahedral Moieties,
    Fuel Cells 11 (2011) 38–43 ( abstract )
  97. Bu Wang, Raymond J. Lewis, Alastair N. Cormack,
    Atomistic simulation of B-type-fluorite structural relationship and B-type large defect clusters in gadolinia-doped ceria,
    Solid State Ionics 182 (2011) 8–12 ( abstract )
  98. Aron Walsh, Scott M. Woodley, C. Richard A. Catlow, Alexey A. Sokol,
    Potential energy landscapes for anion Frenkel-pair formation in ceria and india,
    Solid State Ionics 184 (2011) 52–56 ( abstract )
  99. Stefan Adams, R. Prasada Rao,
    Simulated defect and interface engineering for high power Li electrode materials,
    Solid State Ionics 184 (2011) 57–61 ( abstract )
  100. A. Kuzmin et al.,
    Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations,
    Solid State Ionics 188 (2011) 21–24 ( abstract )
  101. Yongkai Zhou, R. Prasada Rao and Stefan Adams,
    Intrinsic polyatomic defects in Sc2(WO4)3,
    Solid State Ionics 192 (2011) 34–37 ( abstract )
  102. A.A. Yaremchenko, A.V. Kovalevsky, E.N. Naumovich, V.V. Kharton, J.R. Frade,
    High-temperature electrical properties of magnesiowustite Mg1 - xFexO and spinel Fe3 - x - yMgxCryO4 ceramics,
    Solid State Ionics 192 (2011) 252–258 ( abstract )
  103. H. Ceric and S. Selberherr,
    Electromigration in submicron interconnect features of integrated circuits,
    Materials Science and Engineering: R: Reports 71 (2011) 53–86 ( abstract )
  104. Karen A. Hudson-Edwards and Kate Wright,
    Computer simulations of the interactions of the (0 1 2) and (0 0 1) surfaces of jarosite with Al, Cd, Cu2+ and Zn,
    Geochimica et Cosmochimica Acta 75 (2011) 52–62 ( abstract )
  105. V. S. Urusov and V. B. Dudnikova,
    Modeling the structure, properties, and point defects of forsterite in the ionic-covalent approximation,
    Geochemistry International 49 (2011) 1035–1042 ( abstract )
  106. Samuel A. French, Rosie Coates, Dewi W. Lewis, C. Richard A. Catlow,
    Probing the structure of complex solids using a distributed computing approach: Applications in zeolite science,
    Journal of Solid State Chemistry 184 (2011) 1484–1491 ( abstract )
  107. Marcos V. dos S. Rezende, Mario E.G. Valerio and Robert A. Jackson,
    Computer modelling of the reduction of rare earth dopants in barium aluminate,
    Journal of Solid State Chemistry 184 (2011) 1903–1908 ( abstract )
  108. M. Maczka et al.,
    Pressure-induced phase transitions in multiferroic RbFe(MoO4)2 - Raman scattering study,
    Journal of Solid State Chemistry 184 (2011) 2812–2817 ( abstract )
  109. D. Chicot et al.,
    Mechanical properties of magnetite (Fe3O4), hematite (α-Fe2O3) and goethite (α-FeO.OH) by instrumented indentation and molecular dynamics analysis,
    Materials Chemistry and Physics 129 (2011) 862–870 ( abstract )
  110. E. Menendez-Proupin et al.,
    Computer simulation of elastic constants of hydroxyapatite and fluorapatite,
    Journal of the Mechanical Behavior of Biomedical Materials 4 (2011) 1011–1020 ( abstract )
  111. Aaron Oaks, Di Yun, Bei Ye, Wei-Ying Chen and James F. Stubbins,
    Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO2,
    Journal of Nuclear Materials 414 (2011) 145–149 ( abstract )
  112. E.E. Jay, P.M. Mallinson, S.K. Fong, B.L. Metcalfe, R.W. Grimes,
    Partitioning of dopant cations between β-tricalcium phosphate and fluorapatite,
    Journal of Nuclear Materials 414 (2011) 367–373 ( abstract )
  113. A. Jelea, M. Colbert, F. Ribeiro, G. Treglia, R.J.-M. Pellenq,
    An atomistic modelling of the porosity impact on UO2 matrix macroscopic properties,
    Journal of Nuclear Materials 415 (2011) 210–216 ( abstract )
  114. Yuichi Ikuhara,
    Grain boundary atomic structures and light-element visualization in ceramics: combination of Cs-corrected scanning transmission electron microscopy and first-principles calculations,
    Journal of Electron Microscopy 60 (2011) S173–S188 ( abstract )
  115. Ngoc Ha Nguyen, Anming Hu, John Persic and John Z. Wen,
    Molecular dynamics simulation of energetic aluminum/palladium core-shell nanoparticles,
    Chemical Physics Letters 503 (2011) 112–117 ( abstract )
  116. David Welch, Francois Baril-Robert, Xiaobo Li and Howard H. Patterson,
    Luminescence and simulation of mixed metal nanoclusters of dicyanoargentate(I) and dicyanoaurate(I) in alkali halides,
    Inorganica Chimica Acta 370 (2011) 279–285 ( abstract )
  117. E. Broclawik, J. Zalucka, P. Kozyra, M. Mitoraj, J. Datka,
    Formaldehyde activation by Cu(I) and Ag(I) sites in ZSM-5: ETS-NOCV analysis of charge transfer processes,
    Catalysis Today 169 (2011) 45–51 ( abstract )
  118. W.J. Lu, Y. Xie, G.B. Chen and F.L. Tang,
    Thermal properties of (LaMnO3)m/(SrMnO3)n superlattice,
    Physica B: Condensed Matter 406 (2011) 1289–1294 ( abstract )
  119. Julian Schneider and Lucio Colombi Ciacchi,
    A Classical Potential to Model the Adsorption of Biological Molecules on Oxidized Titanium Surfaces,
    Journal of Chemical Theory and Computation 7 (2011) 473–484 ( abstract )
  120. Heiko Jacobsen,
    A Failure of DFT Is Not Necessarily a DFT Failure - Performance Dependencies on Model System Choices,
    Journal of Chemical Theory and Computation 7 (2011) 3019–3025 ( abstract )
  121. V. L. Vinograd, A. M. Dymshits, B. Winkler and A. V. Bobrov,
    Computer simulation of Na-bearing majoritic garnet,
    Doklady Earth Sciences 441 (2011) 1508–1511 ( abstract )
  122. N. A. Gromalova, N. N. Eremin and V. S. Urusov,
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