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GULP Scientific References - 2009

  1. Roland J.-M. Pellenq et al.,
    A realistic molecular model of cement hydrates,
    PNAS 106 (2009) 16102–16107 ( abstract )
  2. M. Saiful Islam and Peter R. Slater,
    Solid-State Materials for Clean Energy: Insights from Atomic-Scale Modeling,
    MRS Bulletin 34 (2009) 935–941 ( abstract )
  3. T. P. M. Goumans, C. Richard A. Catlow and Wendy A. Brown,
    Formation of H2 on an olivine surface: a computational study,
    Monthly Notices of the Royal Astronomical Society 393 (2009) 1403–1407 ( abstract )
  4. Xiaoxi Ni, Gengchiau Liang, Jian-Sheng Wang, and Baowen Li,
    Disorder enhances thermoelectric figure of merit in armchair graphane nanoribbons,
    Applied Physics Letters 95 (2009) 192114 ( abstract )
  5. Hauke Marquardt, Sergio Speziale, Sandro Jahn, Steffen Ganschow, and Frank R. Schilling,
    Single-crystal elastic properties of (Y,Yb)3Al5O12,
    Journal of Applied Physics 106 (2009) 093519 ( abstract )
  6. N. D. Afify and G. Mountjoy,
    Molecular-dynamics modeling of Eu3+-ion clustering in SiO2 glass,
    Physical Review B 79 (2009) 024202 ( abstract )
  7. N. N. Kovaleva et al.,
    Dipole-active optical phonons in YTiO3: Ellipsometry study and lattice-dynamics calculations,
    Physical Review B 79 (2009) 045114 ( abstract )
  8. Nicolas Combe, Pierre-Marie Chassaing, and Francois Demangeot,
    Surface effects in zinc oxide nanoparticles,
    Physical Review B 79 (2009) 045408 ( abstract )
  9. Victor L. Vinograd, Marcel H. F. Sluiter, Bjoern Winkler,
    Subsolidus phase relations in the CaCO3-MgCO3 system predicted from the excess enthalpies of supercell structures with single and double defects,
    Physical Review B 79 (2009) 104201 ( abstract )
  10. Jin-Wu Jiang, Jian-Sheng Wang, and Baowen Li,
    Thermal conductance of graphene and dimerite,
    Physical Review B 79 (2009) 205418 ( abstract )
  11. Giuseppe Fadda, Luciano Colombo, and Giovanni Zanzotto,
    First-principles study of the structural and elastic properties of zirconia,
    Physical Review B 79 (2009) 214102 ( abstract )
  12. Nicolas Combe and Lucien Saviot,
    Acoustic modes in metallic nanoparticles: Atomistic versus elasticity modeling,
    Physical Review B 80 (2009) 035411 ( abstract )
  13. J. A. Furst, J. Hashemi, T. Markussen, M. Brandbyge, A. P. Jauho, and R. M. Nieminen,
    Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations,
    Physical Review B 80 (2009) 035427 ( abstract )
  14. Jin-Wu Jiang, Jie Chen, Jian-Sheng Wang, and Baowen Li,
    Edge states induce boundary temperature jump in molecular dynamics simulation of heat conduction,
    Physical Review B 80 (2009) 052301 ( abstract )
  15. Chen W. Li, Michael M. McKerns, and B. Fultz,
    Raman spectrometry study of phonon anharmonicity of hafnia at elevated temperatures,
    Physical Review B 80 (2009) 054304 ( abstract )
  16. Yukio Sato et al.,
    Atomic-scale segregation behavior of Pr at a ZnO [0001] Σ49 tilt grain boundary,
    Physical Review B 80 (2009) 094114 ( abstract )
  17. J. Rosen and O. Warschkow,
    Electronic structure of amorphous indium oxide transparent conductors,
    Physical Review B 80 (2009) 115215 ( abstract )
  18. Anna V. Kimmel, David Munoz Ramo, Peter V. Sushko, Alexander L. Shluger, and Maija M. Kuklja,
    Modeling proton transfer and polarons in a molecular crystal diamino-dinitroethylene,
    Physical Review B 80 (2009) 134108 ( abstract )
  19. Bo Qiu and Xiulin Ruan,
    Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials,
    Physical Review B 80 (2009) 165203 ( abstract )
  20. Judy N. Hart, Frederik Claeyssens, Neil L. Allan, and Paul W. May,
    Carbon nitride: Ab initio investigation of carbon-rich phases,
    Physical Review B 80 (2009) 174111 ( abstract )
  21. P. Tiwary, A. van de Walle, N. Gronbech-Jensen,
    Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances,
    Physical Review B 80 (2009) 174302 ( abstract )
  22. Jian-Sheng Wang, Xiaoxi Ni, and Jin-Wu Jiang,
    Molecular dynamics with quantum heat baths: Application to nanoribbons and nanotubes,
    Physical Review B 80 (2009) 224302 ( abstract )
  23. Benoit Coasne, Aude Mezy, R. J. M. Pellenq, D. Ravot and J. C. Tedenac,
    Zinc Oxide Nanostructures Confined in Porous Silicas,
    Journal of the American Chemical Society 131 (2009) 2185–2198 ( abstract )
  24. Luis Gomez-Hortiguela et al.,
    Molecular Insights into the Self-Aggregation of Aromatic Molecules in the Synthesis of Nanoporous Aluminophosphates: A Multilevel Approach,
    Journal of the American Chemical Society 131 (2009) 16509–16524 ( abstract )
  25. Artem R. Oganov and Mario Valle,
    How to quantify energy landscapes of solids,
    The Journal of Chemical Physics 130 (2009) 104504 ( abstract )
  26. Thomas Roussel, Christophe Bichara, Keith E. Gubbins, and Roland J.-M. Pellenq,
    Hydrogen storage enhanced in Li-doped carbon replica of zeolites: A possible route to achieve fuel cell demand,
    The Journal of Chemical Physics 130 (2009) 174717 ( abstract )
  27. Annapaola Migani, Konstantin M. Neyman, Francesc Illas, and Stefan T. Bromley,
    Exploring Ce3+/Ce4+ cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations,
    The Journal of Chemical Physics 131 (2009) 064701 ( abstract )
  28. Sung Sakong, Peter Kratzer, Xu Han, Thorsten Balgar, and Eckart Hasselbrink,
    Isotope effects in the vibrational lifetime of hydrogen on germanium(100): Theory and experiment,
    The Journal of Chemical Physics 131 (2009) 124502 ( abstract )
  29. Daniel P. Schofield and Kenneth D. Jordan,
    Molecular Dynamics Simulations of Bromine Clathrate Hydrates,
    J. Phys. Chem. A 113 (2009) 7431–7438 ( abstract )
  30. David S. Coombes, Furio Cora, Caroline Mellot-Draznieks and Robert G. Bell,
    Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis,
    J. Phys. Chem. C 113 (2009) 544–552 ( abstract )
  31. Jiri Dedecek et al.,
    Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the 27Al NMR Spectra. A Combined High-Resolution 27Al NMR and DFT/MM Study,
    J. Phys. Chem. C 113 (2009) 1447–1458 ( abstract )
  32. Zhenhai Wang et al.,
    First-Principles Study of Faceted Single-Crystalline Silicon Carbide Nanowires and Nanotubes,
    J. Phys. Chem. C 113 (2009) 856–861 ( abstract )
  33. Tanja Archipov, Shampa Santra, Augusta B. Ene, Hermann Stoll, Guntram Rauhut and Emil Roduner,
    Adsorption of Benzene to Copper in CuHY Zeolite,
    J. Phys. Chem. C 113 (2009) 4107–4116 ( abstract )
  34. Daniel R. Hummer, James D. Kubicki, Paul R. C. Kent, Jeffrey E. Post and Peter J. Heaney,
    Origin of Nanoscale Phase Stability Reversals in Titanium Oxide Polymorphs,
    J. Phys. Chem. C 113 (2009) 4240–4245 ( abstract )
  35. Yuriy G. Bushuev and German Sastre,
    Atomistic Simulations of Structural Defects and Water Occluded in SSZ-74 Zeolite,
    J. Phys. Chem. C 113 (2009) 10877–10886 ( abstract )
  36. Nitin Kumar et al.,
    Hydrogen Bonds and Vibrations of Water on (110) Rutile,
    J. Phys. Chem. C 113 (2009) 13732–13740 ( abstract )
  37. Jiri Dedecek et al.,
    Effect of Al/Si Substitutions and Silanol Nests on the Local Geometry of Si and Al Framework Sites in Silicone-Rich Zeolites: A Combined High Resolution 27Al and 29Si NMR and Density Functional Theory/Molecular Mechanics Study,
    J. Phys. Chem. C 113 (2009) 14454–14466 ( abstract )
  38. Alfonso Pedone, Gianluca Malavasi and M. Cristina Menziani,
    Computational Insight into the Effect of CaO/MgO Substitution on the Structural Properties of Phospho-Silicate Bioactive Glasses,
    J. Phys. Chem. C 113 (2009) 15723–15730 ( abstract )
  39. Y. Z. Wang, E. Bevillon, A. Chesnaud, G. Geneste and G. Dezanneau,
    Atomistic Simulation of Pure and Doped BaSnO3,
    J. Phys. Chem. C 113 (2009) 20486–20492 ( abstract )
  40. Alfonso Pedone,
    Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review,
    J. Phys. Chem. C 113 (2009) 20773–20784 ( abstract )
  41. Michael W. Deem, Ramdas Pophale, Phillip A. Cheeseman,and David J. Earl,
    Computational Discovery of New Zeolite-Like Materials,
    J. Phys. Chem. C 113 (2009) 21353–21360 ( abstract )
  42. Sreelekha Benny, Ricardo Grau-Crespo and Nora H. de Leeuw,
    A theoretical investigation of α-Fe2O3-Cr2O3 solid solutions,
    Phys. Chem. Chem. Phys. 11 (2009) 808–815 ( abstract )
  43. Stepan Sklenak et al.,
    Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations,
    Phys. Chem. Chem. Phys. 11 (2009) 1237–1247 ( abstract )
  44. Bart A. De Moor, Marie-Françse Reyniers and Guy B. Marin,
    Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio.statistical thermodynamics study,
    Phys. Chem. Chem. Phys. 11 (2009) 2939–2958 ( abstract )
  45. S. M. Woodley, M. B. Watkins, A. A. Sokol, S. A. Shevlin and C. R. A. Catlow,
    Construction of nano- and microporous frameworks from octahedral bubble clusters,
    Phys. Chem. Chem. Phys. 11 (2009) 3176–3185 ( abstract )
  46. Keith P. McKenna,
    Gold nanoparticles under gas pressure,
    Phys. Chem. Chem. Phys. 11 (2009) 4145–4151 ( abstract )
  47. T. P. M. Goumans, C. Richard A. Catlow, Wendy A. Brown, Johannes Kaestner and Paul Sherwood,
    An embedded cluster study of the formation of water on interstellar dust grains,
    Phys. Chem. Chem. Phys. 11 (2009) 5431–5436 ( abstract )
  48. R. Devanathan, S. Thevuthasan and J. D. Gale,
    Defect interactions and ionic transport in scandia stabilized zirconia,
    Phys. Chem. Chem. Phys. 11 (2009) 5506–5511 ( abstract )
  49. Thomas D. Daff, Iman Saadoune, Isabelle Lisiecki, Nora H. de Leeuw,
    Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles,
    Surface Science 603 (2009) 445–454 ( abstract )
  50. F.L. Tang, M. Huang, W.J. Lu, W.Y. Yu,
    Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface,
    Surface Science 603 (2009) 949–954 ( abstract )
  51. R. R. Maphanga, S. C. Parker and P. E. Ngoepe,
    Atomistic simulation of the surface structure of electrolytic manganese dioxide,
    Surface Science 603 (2009) 3184–3190 ( abstract )
  52. A Kuzmin and R A Evarestov,
    Quantum mechanics-molecular dynamics approach to the interpretation of x-ray absorption spectra,
    J. Phys.: Condens. Matter 21 (2009) 055401 ( abstract )
  53. C W A Paschoal and E M Diniz,
    Computer modeling of Ba2RE3+NbO6 (RE3+ = rare-earth and Y) compounds,
    J. Phys.: Condens. Matter 21 (2009) 075901 ( abstract )
  54. Akin Budi, David J Henry, Julian D Gale and Irene Yarovsky,
    Comparison of embedded atom method potentials for small aluminium cluster simulations,
    J. Phys.: Condens. Matter 21 (2009) 144206 ( abstract )
  55. Robert A Jackson, Jomar B Amaral, Mario E G Valerio, David P DeMille and Eric R Hudson,
    Computer modelling of thorium doping in LiCaAlF6 and LiSrAlF6: application to the development of solid state optical frequency devices,
    J. Phys.: Condens. Matter 21 (2009) 325403 ( abstract )
  56. H Libotte et al.,
    Symmetry breaking of ionic semiconductors under pressure: the case of InAs,
    J. Phys.: Condens. Matter 21 (2009) 495801 ( abstract )
  57. Dean Nevins, Frank J. Spera and Mark S. Ghiorso,
    Shear viscosity and diffusion in liquid MgSiO3: Transport properties and implications for terrestrial planet magma oceans,
    American Mineralogist 94 (2009) 975–980 ( abstract )
  58. Pavlin D. Mitev, Grzegorz Gajewski and Kersti Hermansson,
    Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 022 GPa,
    American Mineralogist 94 (2009) 1687–1697 ( abstract )
  59. C. E. A. Kirschhock et al.,
    Ordered End-Member of ZSM-48 Zeolite Family,
    Chemistry of Materials 21 (2009) 371–380 ( abstract )
  60. Emilie Bechade et al.,
    Diffusion Path and Conduction Mechanism of Oxide Ions in Apatite-Type Lanthanum Silicates,
    Chemistry of Materials 21 (2009) 2508–2517 ( abstract )
  61. Juanfang Ruan et al.,
    Structural Characterization of Interlayer Expanded Zeolite Prepared From Ferrierite Lamellar Precursor,
    Chemistry of Materials 21 (2009) 2904–2911 ( abstract )
  62. Aron Walsh, C. Richard A. Catlow, Alexey A. Sokol and Scott M. Woodley,
    Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide,
    Chemistry of Materials 21 (2009) 4962–4969 ( abstract )
  63. Ekaterina V. Tsipis et al.,
    Defect Interactions in Sr3La(Fe,Al)3O10-δ by Computer Simulations and Mossbauer Spectroscopy,
    Chemistry of Materials 21 (2009) 5072–5078 ( abstract )
  64. N. Kuganathan and M. S. Islam,
    Li2MnSiO4 Lithium Battery Material: Atomic-Scale Study of Defects, Lithium Mobility, and Trivalent Dopants,
    Chemistry of Materials 21 (2009) 5196–5202 ( abstract )
  65. Jianguo Yu, Ram Devanathan and William J. Weber,
    Unified interatomic potential for zircon, zirconia and silica systems,
    Journal of Materials Chemistry 19 (2009) 3923–3930 ( abstract )
  66. Andrew M. Beale et al.,
    Combined experimental and computational modelling studies of the solubility of nickel in strontium titanate,
    Journal of Materials Chemistry 19 (2009) 4391–4400 ( abstract )
  67. Ahmed Al-Yasari et al.,
    Preparation of high-oxygen-content apatite silicates through Ti-doping: effect of Ti-doping on the oxide ion conductivity,
    Journal of Materials Chemistry 19 (2009) 5003–5008 ( abstract )
  68. Robert B. Hammond, Michael J. Orley, Kevin J. Roberts, Robert A. Jackson and Michael J. Quayle,
    An Examination of the Influence of Divalent Cationic Dopants on the Bulk and Surface Properties of Ba(NO3)2 Associated with Crystallization,
    Crystal Growth and Design 9 (2009) 2588–2594 ( abstract )
  69. Jincheng Du,
    Molecular Dynamics Simulations of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses,
    chael J. OrleyJournal of the American Ceramic Society 92 (2009) 87–95 ( abstract )
  70. Salvador Eslava et al.,
    Characterization of spin-on zeolite films prepared from Silicalite-1 nanoparticle suspensions,
    Microporous and Mesoporous Materials 118 (2009) 458–466 ( abstract )
  71. J. Gulin-Gonzalez, A. Dorta-Urra, P. Demontis, G.B. Suffritti,
    A study of the pressure-induced reversible amorphization of Xe containing-LTA zeolites by energy minimization technique,
    Microporous and Mesoporous Materials 123 (2009) 30–38 ( abstract )
  72. Frederic Bejina, Marc Blanchard, Kate Wright, G. David Price,
    A computer simulation study of the effect of pressure on Mg diffusion in forsterite,
    Physics of the Earth and Planetary Interiors 172 (2009) 13–19 ( abstract )
  73. Andrew M. Walker, Scott M. Woodley, Ben Slater, Kate Wright,
    A computational study of magnesium point defects and diffusion in forsterite,
    Physics of the Earth and Planetary Interiors 172 (2009) 20–27 ( abstract )
  74. Pankaj Nerikar, Taku Watanabe, James S. Tulenko, Simon R. Phillpot and Susan B. Sinnott,
    Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations,
    Journal of Nuclear Materials 384 (2009) 61–69 ( abstract )
  75. H. Tsuchihira, T. Oda, S. Tanaka,
    Derivation of potential model for LiAlO2 by simple and effective optimization of model parameters,
    Journal of Nuclear Materials 395 (2009) 112–119 ( abstract )
  76. G. Stenuit and S. Fahy,
    Optical transitions in dilute GaNxAs1-x nitrides: A comparison between ab initio and empirical pseudopotentials,
    Journal of Physics and Chemistry of Solids 70 (2009) 769–777 ( abstract )
  77. B. Liu, J. Y. Wang, F. Z. Li, Q. F. Tong, Y. C. Zhou,
    Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride,
    Journal of Physics and Chemistry of Solids 70 (2009) 982–988 ( abstract )
  78. G. Zhao, P.R. Buseck, A. Rougee and M.M.J. Treacy,
    Medium-range order in molecular materials: Fluctuation electron microscopy for detecting fullerenes in disordered carbons,
    Ultramicroscopy 109 (2009) 177–188 ( abstract )
  79. Timothy T. Lau, Xi Lin, Sidney Yip and Krystyn J. Van Vliet,
    Atomistic examination of the unit processes and vacancy-dislocation interaction in dislocation climb,
    Scripta Materialia 60 (2009) 399–402 ( abstract )
  80. S. M. Woodley,
    Structure Prediction of Ternary Oxide Sub-Nanoparticles,
    Materials and Manufacturing Processes 24 (2009) 255–264 ( abstract )
  81. S. M. Woodley, C. R. A. Catlow,
    Structure prediction of titania phases: Implementation of Darwinian versus Lamarckian concepts in an Evolutionary Algorithm,
    Computational Materials Science 45 (2009) 84–95 ( abstract )
  82. A. Oila and S. J. Bull,
    Atomistic simulation of Fe.C austenite,
    Computational Materials Science 45 (2009) 235–239 ( abstract )
  83. H. Manzano, J.S. Dolado, A. Ayuela,
    Elastic properties of the main species present in Portland cement pastes,
    Acta Materialia 57 (2009) 1666–1674 ( abstract )
  84. Xi Wei, Wei Pan, Laifei Cheng, Bin Li,
    Atomistic calculation of association energy in doped ceria,
    Solid State Ionics 180 (2009) 13–17 ( abstract )
  85. Fei Ye, Toshiyuki Mori, Ding Rong Ou, Alastair N. Cormack,
    Dopant type dependency of domain development in rare-earth-doped ceria: An explanation by computer simulation of defect clusters,
    Solid State Ionics 180 (2009) 1127–1132 ( abstract )
  86. Fei Ye, Toshiyuki Mori, Ding Rong Ou, Jin Zou, John Drennan,
    A structure model of nano-sized domain in Gd-doped ceria,
    Solid State Ionics 180 (2009) 1414–1420 ( abstract )
  87. Philippe Carrez, Denise Ferre and Patrick Cordier,
    Peierls-Nabarro modelling of dislocations in MgO from ambient pressure to 100 GPa,
    Modelling Simul. Mater. Sci. Eng. 17 (2009) 035010 ( abstract )
  88. Maria L. Sushko, Alexander L. Shluger,
    Rough and Fine Tuning of Metal Work Function via Chemisorbed Self-Assembled Monolayers,
    Advanced Materials 21 (2009) 1111–1114 ( abstract )
  89. Celine Chizallet, Pascal Raybaud,
    Pseudo-Bridging Silanols as Versatile Bronsted Acid Sites of Amorphous Aluminosilicate Surfaces,
    Angewandte Chemie International Edition 48 (2009) 2891–2893 ( abstract )
  90. Li Zhang and Andreas Luttge,
    Theoretical approach to evaluating plagioclase dissolution mechanisms,
    Geochimica et Cosmochimica Acta 73 (2009) 2832–2849 ( abstract )
  91. Koichi Momma, Toshiro Nagase, Yasuhiro Kudoh, Takahiro Kuribayashi,
    Computational simulations of the structure of Japan twin boundaries in quartz,
    European Journal of Mineralogy 21 (2009) 373–ndash;383 ( abstract )
  92. Fan Qun-bo, Zhang Feng, Wang Fu-chi, Wang Lu,
    Molecular dynamics calculation of thermal expansion coefficient of a series of rare-earth zirconates,
    Computational Materials Science 46 (2009) 716–719 ( abstract )
  93. Uldis Rogulis, Roger C. Baetzold, Johann-Martin Spaeth,
    Luminescence-detected EPR of oxygen-fluorine vacancy complexes in CaF2,
    physica status solidi (b) 246 (2009) 1099–1104 ( abstract )
  94. Cheng Yan, Hu Cui-E, Zeng Zhao-Yi, Gong Min and Gou Qing-Quan,
    Phonon Dispersion and Thermodynamics Properties of CaF2 via Shell Model Molecular Dynamics Simulations,
    Communications in Theoretical Physics 51 (2009) 904–908 ( abstract )
  95. Iman Saadoune and Nora H. de Leeuw,
    A computer simulation study of the accommodation and diffusion of He in uranium- and plutonium-doped zircon (ZrSiO4),
    Geochimica et Cosmochimica Acta 73 (2009) 3880–3893 ( abstract )
  96. Kate Wright,
    The incorporation of cadmium, manganese and ferrous iron in sphalerite: insights from computer simulations,
    The Canadian Mineralogist 47 (2009) 615–623 ( abstract )
  97. Hailing Qiao, Tingyu Liu, Qiren Zhang, Fan Cheng, Xiuwen Zhou,
    Study of the electronic structures of oxygen doped in LiBaF3 crystal,
    Nuclear Instruments and Methods in Physics Research Section B 267 (2009) 2467–2470 ( abstract )
  98. F. L. Tang et al.,
    Surface structure and solidification morphology of aluminum nanoclusters,
    Physica B: Condensed Matter 404 (2009) 2489–2494 ( abstract )
  99. J. Lasave, J. Kohanoff, R.L. Migoni and S. Koval,
    A shell model for the H-bonded ferroelectric KH2PO4,
    Physica B: Condensed Matter 404 (2009) 2736–2738 ( abstract )
  100. Onyekwelu U. Okeke and J.E. Lowther,
    Molecular dynamics of binary metal nitrides and ternary oxynitrides,
    Physica B: Condensed Matter 404 (2009) 3577–3581 ( abstract )
  101. Avelino Corma, Francisco J. Llopisb Cristina Martinez, German Sastre and Susana Valencia,
    The benefit of multipore zeolites: Catalytic behaviour of zeolites with intersecting channels of different sizes for alkylation reactions,
    Journal of Catalysis 268 (2009) 9–17 ( abstract )
  102. Nicola Ballarini et al.,
    Phenol methylation over nanoparticulate CoFe2O4 inverse spinel catalysts: The effect of morphology on catalytic performance,
    Applied Catalysis A: General 366 (2009) 184–192 ( abstract )
  103. L. A. Chernozatonskii, P. B. Sorokin, A. G. Kvashnin and D. G. Kvashnin,
    Diamond-like C2H nanolayer, diamane: Simulation of the structure and properties,
    JETP Letters 90 (2009) 134–138 ( abstract )
  104. N. N. Eremin, N. A. Gromalova, and V. S. Urusov,
    Atomic modeling and prediction of the structure, energy characteristics of point defects, and thermodynamic and elastic properties of the simple and complex beryllium oxides,
    Glass Physics and Chemistry 35 (2009) 613–619 ( abstract )
  105. Alexei Kuzmin and Robert A Evarestov,
    Quantum mechanics-classical molecular dynamics approach to EXAFS,
    Journal of Physics: Conference Series 190 (2009) 012024 ( abstract )
  106. A Kalinko, R A Evarestov, A Kuzmin and J Purans,
    Interpretation of EXAFS in ReO3 using molecular dynamics simulations,
    Journal of Physics: Conference Series 190 (2009) 012080 ( abstract )
  107. Said Hamad, Juan Ramon Sanchez-Valencia, Angel Barranco, Jose Antonio Mejias, Agustin R. Gonzalez-Elipe,
    Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2 hydroxylated surfaces,
    Molecular Simulation 35 (2009) 1140–1151 ( abstract )
  108. J. A. Lima et al.,
    Lattice dynamics and low-temperature Raman spectroscopy studies of PMN-PT relaxors,
    Journal of Raman Spectroscopy 40 (2009) 1144–1149 ( abstract )
  109. Manoel Carvalho Castro Jr et al.,
    Temperature-dependent Raman spectra of Ba2BiSbO6 ceramics,
    Journal of Raman Spectroscopy 40 (2009) 1205–1210 ( abstract )
  110. S. K. Sundaram et al.,
    An Integrated Approach to Coal Gasifier Testing, Modeling, and Process Optimization,
    Energy Fuels 23 (2009) 4748–4754 ( abstract )
  111. A. Pulido et al.,
    Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER,
    Energy Environ. Sci. 2 (2009) 1187–1195 ( abstract )
  112. Roger A. De Souza and Manfred Martin,
    An atomistic simulation study of oxygen-vacancy migration in perovskite electrolytes based on LaGaO3,
    Monatsch. Chemie 140 (2009) 1011–1015 ( abstract )
  113. Hanfu Wang and Weiguo Chu,
    Thermal conductivity of ZnTe investigated by molecular dynamics,
    Journal of Alloys and Compounds 485 (2009) 488–492 ( abstract )
  114. M. Vaida and C.N. Avram,
    Exchange Charge Model for Fe3+:LiAl5O8,
    Acta Physica Polonica A 116 (2009) 541–543 ( abstract )
  115. M. L. Stanciu, M. G. Ciresan and N. M. Avram,
    Crystal Field Analysis of Cr3+ Doped SrAl2O4 Spinel,
    Acta Physica Polonica A 116 (2009) 544–546 ( abstract )
  116. Zaki Shakir Seddigi,
    Investigation of the Role of Cations in the Effective Aromatization of N-Hexane Over Zeolite L Using Molecular Dynamics Simulation,
    The Arabian Journal for Science and Engineering A 34 (2009) 7–20 ( abstract )

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