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 - 2010

  1. M. Saiful Islam,
    Recent atomistic modelling studies of energy materials: batteries included,
    Phil. Trans. R. Soc. A 368 (2010) 3255–3267 ( abstract )
  2. C. R. A. Catlow et al.,
    Advances in computational studies of energy materials,
    Phil. Trans. R. Soc. A 368 (2010) 3379–3456 ( abstract )
  3. B. Xu et al.,
    Electronic and magnetic properties of zigzag graphene nanoribbon with one edge saturated,
    Applied Physics Letters 96 (2010) 163102 ( abstract )
  4. Gino Hrkac et al.,
    The role of local anisotropy profiles at grain boundaries on the coercivity of Nd2Fe14B magnets,
    Applied Physics Letters 97 (2010) 232511 ( abstract )
  5. Martijn A. Zwijnenburg, Francesc Illas, and Stefan T. Bromley,
    Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids,
    Physical Review Letters 104 (2010) 175503 ( abstract )
  6. A. Zaoui, I. Shahrour,
    Molecular dynamics study of high-pressure polymorphs of BaCO3,
    Philosophical Magazine Letters 90 (2010) 689–697 ( abstract )
  7. A. S. Barnard, C. A. Feigl and S. P. Russo,
    Morphological and phase stability of zinc blende, amorphous and mixed core-shell ZnS nanoparticles,
    Nanoscale 2 (2010) 2294–2301 ( abstract )
  8. Jin-Wu Jiang, Jian-Sheng Wang and Baowen Li,
    Thermal contraction in silicon nanowires at low temperatures,
    Nanoscale 2 (2010) 2864–2867 ( abstract )
  9. Jin-Wu Jiang, Jinghua Lan, Jian-Sheng Wang, and Baowen Li,
    Isotopic effects on the thermal conductivity of graphene nanoribbons: Localization mechanism,
    Journal of Applied Physics 107 (2010) 054314 ( abstract )
  10. Abraham Greenstein, Yeny Hudiono, Samuel Graham, and Sankar Nair,
    Effects of nonframework metal cations and phonon scattering mechanisms on the thermal transport properties of polycrystalline zeolite LTA films,
    Journal of Applied Physics 107 (2010) 063518 ( abstract )
  11. Jin-Wu Jiang and Jian-Sheng Wang ,
    Self-repairing in single-walled carbon nanotubes by heat treatment,
    Journal of Applied Physics 108 (2010) 054303 ( abstract )
  12. Andrea Sanson,
    Local dynamical properties of crystalline germanium and their effects in extended x-ray absorption fine structure,
    Physical Review B 81 (2010) 012304 ( abstract )
  13. Liliana Goncalves-Ferreira, Simon A. T. Redfern, Emilio Artacho, Ekhard Salje, and William T. Lee,
    Trapping of oxygen vacancies in the twin walls of perovskite,
    Physical Review B 81 (2010) 024109 ( abstract )
  14. P. Nerikar, C. R. Stanek, S. R. Phillpot, S. B. Sinnott, and B. P. Uberuaga,
    Intrinsic electrostatic effects in nanostructured ceramics,
    Physical Review B 81 (2010) 064111 ( abstract )
  15. M. Maczka et al.,
    Lattice dynamics and pressure-induced phase transitions in Bi2W2O9: High-pressure Raman study,
    Physical Review B 81 (2010) 104301 ( abstract )
  16. A. Chartier, L. Van Brutzel, and M. Freyss,
    Atomistic study of stability of xenon nanoclusters in uranium oxide,
    Physical Review B 81 (2010) 174111 ( abstract )
  17. Jin-Wu Jiang and Jian-Sheng Wang,
    Conditions for the existence of phonon localized edge-modes,
    Physical Review B 81 (2010) 174117 ( abstract )
  18. James Hooper, Arif Ismail, Javier B. Giorgi, and Tom K. Woo,
    Genetic algorithm based approach to investigate doped metal oxide materials: Application to lanthanide-doped ceria,
    Physical Review B 81 (2010) 224104 ( abstract )
  19. M. Maczka et al.,
    High-pressure Raman scattering study of ferroelectric K3Nb3O6(BO3)2,
    Physical Review B 82 (2010) 014106 ( abstract )
  20. X. S. Xu et al.,
    Lattice dynamical probe of charge order and antipolar bilayer stacking in LuFe2O4,
    Physical Review B 82 (2010) 014304 ( abstract )
  21. Alessandro Fadda and Giuseppe Fadda,
    An evolutionary algorithm for the prediction of crystal structures,
    Physical Review B 82 (2010) 104105 ( abstract )
  22. Takashi Oyama, Nobuyuki Wada, Hiroshi Takagi and Masato Yoshiya,
    Trapping of oxygen vacancy at grain boundary and its correlation with local atomic configuration and resultant excess energy in barium titanate: A systematic computational analysis,
    Physical Review B 82 (2010) 134107 ( abstract )
  23. Sergey Lisenkov, Antonis N. Andriotis, Madhu Menon,
    Magnetic graphene: A new class of cages formed from graphene sheets and carbon nanotubes,
    Physical Review B 82 (2010) 165454 ( abstract )
  24. W. Paraguassu et al.,
    Phonon properties, polymorphism, and amorphization of Dy2Mo4O15 under high hydrostatic pressure,
    Physical Review B 82 (2010) 174110 ( abstract )
  25. Paolo Raiteri and Julian D. Gale,
    Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate,
    Journal of the Americal Chemical Society 132 (2010) 17623–17634 ( abstract )
  26. Yuriy G. Bushuev, German Sastre, and J. Vicente de Julian-Ortiz,
    The Structural Directing Role of Water and Hydroxyl Groups in the Synthesis of Beta Zeolite Polymorphs,
    J. Phys. Chem. C 114 (2010) 345–356 ( abstract )
  27. German Sastre and Avelino Corma,
    Predicting Structural Feasibility of Silica and Germania Zeolites,
    J. Phys. Chem. C 114 (2010) 1667–1673 ( abstract )
  28. Yunier Garcia-Basabe et al.,
    Locating Extra-Framework Cations in Low-Silica Zeolites by a Combinatorial Approach of the Direct Space Method and Rietveld Refinement: Application to Ni2+ and Co2+ Enriched Clinoptilolite,
    J. Phys. Chem. C 114 (2010) 5964–5974 ( abstract )
  29. Paolo Raiteri, Julian D. Gale, David Quigley and P. Mark Rodger,
    Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite,
    J. Phys. Chem. C 114 (2010) 5997–6010 ( abstract )
  30. German Sastre, Naonobu Katada, Miki Niwa,
    Computational Study of Bronsted Acidity of Mordenite. Effect of the Electric Field on the Infrared OH Stretching Frequencies,
    J. Phys. Chem. C 114 (2010) 15424–15431 ( abstract )
  31. Francois Baril-Robert et al.,
    Site-Selective Excitation of "Exciplex Tuning" for Luminescent Nanoclusters of Dicyanoargentate(I) Ions Doped in Different Alkali Halide Crystals,
    J. Phys. Chem. C 114 (2010) 17401–17408 ( abstract )
  32. Yuriy G. Bushuev and German Sastre,
    Feasibility of Pure Silica Zeolites,
    J. Phys. Chem. C 114 (2010) 19157–19168 ( abstract )
  33. H. Y. Lv et al.,
    Structural, Electronic, and Thermoelectric Properties of BiSb Nanotubes,
    J. Phys. Chem. C 114 (2010) 21234–21239 ( abstract )
  34. P. G. Krokidas, E. D. Skouras, V. Nikolakis, and V. N. Burganos,
    Lattice Dynamics Simulation of Thermal Contraction of Faujasites,
    J. Phys. Chem. C 114 (2010) 22441–22448 ( abstract )
  35. Patrice Bordat, Pierre-Andre Cazade, Isabelle Baraille, and Ross Brown,
    Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite,
    Journal of Chemical Physics 132 (2010) 094501 ( abstract )
  36. Tod A. Pascal, Naoki Karasawa, and William A. Goddard, III,
    Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite,
    Journal of Chemical Physics 133 (2010) 134114 ( abstract )
  37. Borge Holme et al.,
    Growth Mechanisms in SAPO-34 Studied by White Light Interferometry and Atomic Force Microscopy,
    Crystal Growth and Design 10 (2010) 2824–2828 ( abstract )
  38. Francesco Roberto Massaro, Marco Rubbo and Dino Aquilano,
    Theoretical Equilibrium Morphology of Gypsum (CaSO4.2H2O). 1. A Syncretic Strategy to Calculate the Morphology of Crystals,
    Crystal Growth and Design 10 (2010) 2870–2878 ( abstract )
  39. Marco Bruno, Francesco Roberto Massaro, Marco Rubbo, Mauro Prencipe and Dino Aquilano,
    (10.4), (01.8), (01.2), and (00.1) Twin Laws of Calcite (CaCO3): Equilibrium Geometry of the Twin Boundary Interfaces and Twinning Energy,
    Crystal Growth and Design 10 (2010) 3102–3109 ( abstract )
  40. Massaro Francesco Roberto, Marco Bruno, Aquilano Dino,
    Effect of the Surface Relaxation on the Theoretical Equilibrium Shape of Calcite. 1. The [001] Zone,
    Crystal Growth and Design 10 (2010) 4096–4100 ( abstract )
  41. Shengli Zhang, Yonghong Zhang, Shiping Huang, Hui Liu, Huiping Tian,
    First-principles study of structural, electronic and vibrational properties of aluminum-doped silica nanotubes,
    Chemical Physics Letters 498 (2010) 172–177 ( abstract )
  42. Hristiyan A. Aleksandrov and Georgi N. Vayssilov,
    Theoretical investigation of ethane dehydrogenation on cationic Zn species in ZSM-5 zeolitesThe second Al center in vicinity of the cation is essential for the accomplishment of the complete catalytic cycle,
    Catalysis Today 152 (2010) 78–87 ( abstract )
  43. Dawid Toton, Christian D Lorenz, Nikolaos Rompotis, Natalia Martsinovich and Lev Kantorovich,
    Temperature control in molecular dynamic simulations of non-equilibrium processes,
    J. Phys.: Condens. Matter 22 (2010) 074205 ( abstract )
  44. M Arshad Farhan and M Javed Akhtar,
    Negative pressure driven phase transformation in Sr doped SmCoO3,
    J. Phys.: Condens. Matter 22 (2010) 075402 ( abstract )
  45. Elizabeth R Cope and Martin T Dove,
    Evaluation of domain models for β-cristobalite from the pair distribution function,
    J. Phys.: Condens. Matter 22 (2010) 125401 ( abstract )
  46. Haixuan Xu et al.,
    Structure and diffusion of intrinsic defect complexes in LiNbO3 from density functional theory calculations,
    J. Phys.: Condens. Matter 22 (2010) 135002 ( abstract )
  47. Yudong Wang and Nanxian Chen,
    Atomistic study of misfit dislocation in metal/SiC(111) interfaces,
    J. Phys.: Condens. Matter 22 (2010) 135009 ( abstract )
  48. David C Parfitt, Clare L Bishop, Mark R Wenman and Robin W Grimes,
    Strain fields and line energies of dislocations in uranium dioxide,
    J. Phys.: Condens. Matter 22 (2010) 175004 ( abstract )
  49. Ricardo Grau-Crespo, Asmaa Y Al-Baitai, Iman Saadoune and Nora H De Leeuw,
    Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation,
    J. Phys.: Condens. Matter 22 (2010) 255401 ( abstract )
  50. F H Jornada, V Gava, A L Martinotto, L A Cassol and C A Perottoni,
    Modeling of amorphous carbon structures with arbitrary structural constraints,
    J. Phys.: Condens. Matter 22 (2010) 395402 ( abstract )
  51. Chengguo Zhang and X. Zhang,
    Hole distribution in La2-xSrxCu1-yZn(Ni)yO4 (x ≤ 1/8),
    Computational Materials Science 50 (2010) 459–464 ( abstract )
  52. Grahame R. Gardiner and M. Saiful Islam,
    Anti-Site Defects and Ion Migration in the LiFe0.5Mn0.5PO4 Mixed-Metal Cathode Material,
    Chemistry of Materials 22 (2010) 1241–1248 ( abstract )
  53. Isaac Abrahams et al.,
    A Combined Total Scattering and Simulation Approach to Analyzing Defect Structure in Bi3YO6,
    Chemistry of Materials 22 (2010) 4435–4445 ( abstract )
  54. Julian Schneider, Lucio Colombi Ciacchi,
    First principles and classical modeling of the oxidized titanium (0001) surface,
    Surface Science 604 (2010) 1105–1115 ( abstract )
  55. Tengfei Luo, John R. Lloyd,
    Equilibrium Molecular Dynamics Study of Lattice Thermal Conductivity/Conductance of Au-SAM-Au Junctions,
    Journal of Heat Transfer 132 (2010) 032401 ( abstract )
  56. Z. Q. Yu et al.,
    Integrated experimental and modeling study of ionic conductivity of scandia-stabilized zirconia thin films,
    Solid State Ionics 181 (2010) 367–371 ( abstract )
  57. Haixuan Xu et al.,
    A critical assessment of interatomic potentials for ceria with application to its elastic properties,
    Solid State Ionics 181 (2010) 551–556 ( abstract )
  58. Fei Ye et al.,
    Effect of nickel diffusion on the microstructure of Gd-doped ceria (GDC) electrolyte film supported by NiGDC cermet anode,
    Solid State Ionics 181 (2010) 646–652 ( abstract )
  59. V. V. Kharton et al.,
    Oxygen nonstoichiometry, chemical expansion, mixed conductivity, and anodic behavior of Mo-substituted Sr3Fe2O7-δ,
    Solid State Ionics 181 (2010) 1052–1063 ( abstract )
  60. Stevin S. Pramana et al.,
    Crystal chemistry and optimization of conductivity in 2A, 2M and 2H alkaline earth lanthanum germanate oxyapatite electrolyte polymorphs,
    Solid State Ionics 181 (2010) 1189–1196 ( abstract )
  61. K. Govers, S. E. Lemehov, M. Verwerft,
    On the solution and migration of single Xe atoms in uranium dioxide – An interatomic potentials study,
    Journal of Nuclear Materials 405 (2010) 252–260 ( abstract )
  62. Mark S.D. Read, Robert A. Jackson,
    Derivation of enhanced potentials for uranium dioxide and the calculation of lattice and intrinsic defect properties,
    Journal of Nuclear Materials 405 (2010) 293–303 ( abstract )
  63. Nicolas Preux et al.,
    La3TaO7 derivatives with Weberite structure type: Possible electrolytes for solid oxide fuel cells and high temperature electrolysers,
    Comptes Rendus Chimie 13 (2010) 1351–1358 ( abstract )
  64. Kenichi Shiiyama et al.,
    Molecular dynamics simulations of oxygen Frenkel pairs in cerium dioxide,
    Nuclear Instruments and Methods in Physics Research Section B 268 (2010) 2980–2983 ( abstract )
  65. A.P. Patel, C.R. Stanek, M.R. Levy, A. Chroneos, R.W. Grimes,
    Defect volumes of BO2 doped Y2O3 (B = Ti, Zr, Hf and Ce) ,
    Nuclear Instruments and Methods in Physics Research Section B 268 (2010) 3111–3113 ( abstract )
  66. J. B. Keith et al.,
    AtomSim: web-deployed atomistic dynamics simulator,
    Journal of Applied Crystallography 43 (2010) 1553–1559 ( abstract )
  67. K. Krzyminski, P. Malecha, P. Storoniak, B. Zadykowicz and J. Blazejowski,
    Thermochemistry and crystal lattice energetics of phenyl acridine-9-carboxylates and 9-phenoxycarbonyl-10-methylacridinium trifluoromethanesulphonates,
    Journal of Thermal Analysis and Calorimetry 100 (2010) 207–214 ( abstract )
  68. Eli Stavitski et al.,
    Detection of Carbocationic Species in Zeolites: Large Crystals Pave the Way,
    Chemistry - A European Jourrnal 16 (2010) 9340–9348 ( abstract )
  69. E. N. Naumovich and V. V. Kharton,
    Atomic-scale insight into the oxygen ionic transport mechanisms in La2NiO4 based materials,
    Journal of Molecular Structure: THEOCHEM 946 (2010) 57–64 ( abstract )
  70. V. L. Vinograd, N. Paulsen, B. Winkler and A. van de Walle,
    Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, (CaxMgy,Mn1-x-y)CO3, from atomistic simulations,
    Calphad 34 (2010) 113–119 ( abstract )
  71. Suchaya Pongsai,
    Combination of the Metropolis Monte Carlo and Lattice Statics method for geometry optimization of H-(Al)-ZSM-5,
    Journal of Computational Chemistry 31 (2010) 1979–1985 ( abstract )
  72. Sifiso Musa Nkambule and J. E. Lowther,
    Crystalline and random "diamond-like" boron-carbon structures,
    Solid State Communications 150 (2010) 133–136 ( abstract )
  73. A. Anspoks, A. Kuzmin, A. Kalinko, J. Timoshenko,
    Probing NiO nanocrystals by EXAFS spectroscopy,
    Solid State Communications 150 (2010) 2270–2274 ( abstract )
  74. A. N. Rudenko, V. G. Mazurenko and A. V. Volkhin,
    Simulation of vibrational spectra of SiO2 nanoclusters,
    Physics of the Solid State 52 (2010) 1276–1278 ( abstract )
  75. Rodolphe Sopracase, Gisele Gruener, Enrick Olive and Jean-Claude Soret,
    Infrared study of the phonon modes in PrMnO3 and CaMnO3,
    Physica B: Condensed Matter 405 (2010) 45–52 ( abstract )
  76. F.L. Tang, X.G. Cheng, W.J. Lu, W.Y. Yu,
    Premelting of Al nonperfect (1 1 1) surface,
    Physica B: Condensed Matter 405 (2010) 1248–1252 ( abstract )
  77. Hailing Qiao, Tingyu Liu, Qiren Zhang, Fang Cheng, Xiuwen Zhou,
    Study on the electronic structures and the optical properties of the Mg-doped LiBaF3 crystal,
    Physica B: Condensed Matter 405 (2010) 1759–1762 ( abstract )
  78. X .Q. Hu, G. F. Xie, Y. Ma,
    A new optimization method for shell model interatomic potential parameters of perovskite ferroelectrics,
    Physica B: Condensed Matter 405 (2010) 2577–2580 ( abstract )
  79. R. Chowdhury, S. Adhikari, F. Scarpa,
    Elasticity and piezoelectricity of zinc oxide nanostructure,
    Physica E: Low-dimensional Systems and Nanostructures 42 (2010) 2036–2040 ( abstract )
  80. B. Steele, A. D. Burns, A. Chernatynskiy, R. W. Grimes and S. R. Phillpot,
    Anisotropic thermal properties in orthorhombic perovskites,
    Journal of Materials Science 45 (2010) 168–176 ( abstract )
  81. D. Makimura et al.,
    Combined modeling and experimental studies of hydroxylated silica nanoparticles,
    Journal of Materials Science 45 (2010) 5084–5088 ( abstract )
  82. Claudia Loyola, Eduardo Menendez-Proupin and Gonzalo Gutierrez,
    Atomistic study of vibrational properties of γ-Al2O3,
    Journal of Materials Science 45 (2010) 5094–5100 ( abstract )
  83. A. Orera, M. L. Sanjuan, E. Kendrick, V. M. Orera and P. R. Slater,
    Raman spectroscopy studies of apatite-type germanate oxide ion conductors: correlation with interstitial oxide ion location and conduction,
    Journal of Materials Chemistry 20 (2010) 2170–2175 ( abstract )
  84. Stephen J. Stokes and M. Saiful Islam,
    Defect chemistry and proton-dopant association in BaZrO3 and BaPrO3,
    Journal of Materials Chemistry 20 (2010) 6258–6264 ( abstract )
  85. E. Kendrick, K. S. Knight, M. S. Islam and P. R. Slater,
    Combined experimental and modelling studies of proton conducting La1-xBa1+xGaO4-x/2: proton location and dopant site selectivity,
    Journal of Materials Chemistry 20 (2010) 10412–10416 ( abstract )
  86. Feiwu Zhang, Andrew M. Walker, Kate Wright and Julian D. Gale,
    Defects and dislocations in MgO: atomic scale models of impurity segregation and fast pipe diffusion,
    Journal of Materials Chemistry 20 (2010) 10445–10451 ( abstract )
  87. Annapaola Migani, Georgi N. Vayssilov, Stefan T. Bromley, Francesc Illas and Konstantin M. Neyman,
    Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale,
    Journal of Materials Chemistry 20 (2010) 10535–10546 ( abstract )
  88. L. Grajciar, C. O. Arean, A. Pulido and P. Nachtigall,
    Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER,
    Phys. Chem. Chem. Phys. 12 (2010) 1497–1506 ( abstract )
  89. Marta Corno, Albert Rimola, Vera Bolis and Piero Ugliengo,
    Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules,
    Phys. Chem. Chem. Phys. 12 (2010) 6309–6329 ( abstract )
  90. Shampa Santra, Hermann Stoll and Guntram Rauhut,
    Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol,
    Phys. Chem. Chem. Phys. 12 (2010) 6345–6351 ( abstract )
  91. Inge L. C. Buurmans et al.,
    Styrene oligomerization as a molecular probe reaction for zeolite acidity: a UV-Vis spectroscopy and DFT study,
    Phys. Chem. Chem. Phys. 12 (2010) 7032–7040 ( abstract )
  92. Aron Walsh and Scott M. Woodley,
    Evolutionary structure prediction and electronic properties of indium oxide nanoclusters,
    Phys. Chem. Chem. Phys. 12 (2010) 8446–8453 ( abstract )
  93. Martijn A. Zwijnenburg, Kim E. Jelfs and Stefan T. Bromley,
    An extensive theoretical survey of low-density allotropy in silicon,
    Phys. Chem. Chem. Phys. 12 (2010) 8505–8512 ( abstract )
  94. Gareth A. Tribello, Ben Slater, Martijn A. Zwijnenburg and Robert G. Bell,
    Isomorphism between ice and silica,
    Phys. Chem. Chem. Phys. 12 (2010) 8597–8606 ( abstract )
  95. Emiliano Stendardo et al.,
    Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization,
    Phys. Chem. Chem. Phys. 12 (2010) 11697–11709 ( abstract )
  96. James Hooper, Arif Ismail, Javier B. Giorgi and Tom K. Woo,
    Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study,
    Phys. Chem. Chem. Phys. 12 (2010) 12969–12972 ( abstract )
  97. Paola Hurtado, Ana R. Hortal, Francisco Gamez, Said Hamad and Bruno Martinez-Haya,
    Gas-phase complexes of cyclic and linear polyethers with alkali cations,
    Phys. Chem. Chem. Phys. 12 (2010) 13752–13758 ( abstract )
  98. Martijn A. Zwijnenburg and Stefan T. Bromley,
    Zeolite synthesis: an energetic perspective,
    Phys. Chem. Chem. Phys. 12 (2010) 14579–14584 ( abstract )
  99. Marco Bruno, Francesco Roberto Massaro, Mauro Prencipe and Dino Aquilano,
    Surface reconstructions and relaxation effects in a centre-symmetrical crystal: the {00.1} form of calcite (CaCO3),
    CrystEngComm 12 (2010) 3626–3633 ( abstract )
  100. Luis Gomez-Hortiguela, Ana B. Pinar, Furio Cora and Joaquin Perez-Pariente,
    Dopant-siting selectivity in nanoporous catalysts: control of proton accessibility in zeolite catalysts through the rational use of templates,
    Chem. Commun. 46 (2010) 2073–2075 ( abstract )
  101. Wojciech Paszkowicz et al.,
    Lattice parameters and orthorhombic distortion of CaMnO3,
    Powder Diffraction 25 (2010) 46–59 ( abstract )
  102. A. A. Artyukh, L. A. Chernozatonskii, P. B. Sorokin,
    Mechanical and electronic properties of carbon nanotube-graphene compounds,
    physica status solidi (b) 247 (2010) 2927–2930 ( abstract )
  103. Yuriy G. Bushuev, German Sastre,
    Atomistic simulations of water and organic templates occluded during the synthesis of zeolites,
    Microporous and Mesoporous Materials 129 (2010) 42–53 ( abstract )
  104. Ulrich Aschauer and Paul Bowen,
    Theoretical Assessment of Nd:YAG Ceramic Laser Performance by Microstructural and Optical Modeling,
    Journal of the American Ceramic Society 93 (2010) 814–820 ( abstract )
  105. Arnaud Metsue, Philippe Carrez, Christophe Denoual, David Mainprice and Patrick Cordier,
    Plastic deformation of wadsleyite: IV Dislocation core modelling based on the Peierls-Nabarro-Galerkin model,
    Acta Materialia 58 (2010) 1467–1478 ( abstract )
  106. P. Hirel, P. Marton, M. Mrovec, C. Elsasser,
    Theoretical investigation of {1 1 0} generalized stacking faults and their relation to dislocation behavior in perovskite oxides,
    Acta Materialia 58 (2010) 6072–6079 ( abstract )
  107. Michael W. Ammann, John P. Brodholt and David P. Dobson,
    Simulating Diffusion,
    Reviews in Mineralogy and Geochemistry 71 (2010) 201–224 ( abstract )
  108. Philippe Carrez and Patrick Cordier,
    Modeling Dislocations and Plasticity of Deep Earth Materials,
    Reviews in Mineralogy and Geochemistry 71 (2010) 225–251 ( abstract )
  109. Julian D. Gale and Kate Wright,
    Lattice Dynamics from Force-Fields as a Technique for Mineral Physics,
    Reviews in Mineralogy and Geochemistry 71 (2010) 391–411 ( abstract )
  110. D. Y. Jung et et al.,
    Thermodynamics of mixing in MgSiO3-Al2O3 perovskite and ilmenite from ab initio calculations,
    Earth and Planetary Science Letters 295 (2010) 477–486 ( abstract )
  111. Andrew M. Walker,
    Simulation of screw dislocations in wadsleyite,
    Physics and Chemistry of Minerals 37 (2010) 301–310 ( abstract )
  112. Arnaud Metsue, Philippe Carrez, Christophe Denoual, David Mainprice and Patrick Cordier,
    Peierls-Nabarro modelling of dislocations in diopside,
    Physics and Chemistry of Minerals 37 (2010) 711–720 ( abstract )
  113. A. M. Walker, P. Carrez, P. Cordier,,
    Atomic-scale models of dislocation cores in minerals: progress and prospects,
    Mineralogical Magazine 74 (2010) 381–413 ( abstract )
  114. Sergio E. Ruiz-Hernandez, Ricardo Grau-Crespo, A. Rabdel Ruiz-Salvador, Nora H. De Leeuw,
    Thermochemistry of strontium incorporation in aragonite from atomistic simulations,
    Geochimica et Cosmochimica Acta 74 (2010) 1320–1328 ( abstract )
  115. Feiwu Zhang and Kate Wright,
    Coupled (H+, M3+) substitutions in forsterite,
    Geochimica et Cosmochimica Acta 74 (2010) 5958–5965 ( abstract )
  116. Lurdes Fernandez-Diaz, Angeles Fernandez-Gonzalez, Manuel Prieto,
    The role of sulfate groups in controlling CaCO3 polymorphism,
    Geochimica et Cosmochimica Acta 74 (2010) 6064–6076 ( abstract )
  117. Ram Devanathan, William J. Weber and Julian D. Gale,
    Radiation tolerance of ceramics - insights from atomistic simulation of damage accumulation in pyrochlores,
    Energy & Environmental Science 3 (2010) 1551–1559 ( abstract )
  118. Philipp Schapotschnikow, Marijn A. van Huis, Henny W. Zandbergen, Danil Vanmaekelbergh, and Thijs J. H. Vlugt,
    Morphological Transformations and Fusion of PbSe Nanocrystals Studied Using Atomistic Simulations,
    Nano Letters 10 (2010) 3966–3971 ( abstract )
  119. E. E. Jay et al.,
    Predicted energies and structures of β-Ca3(PO4)2,
    Journal of Solid State Chemistry 183 (2010) 2261–2267 ( abstract )
  120. S. Koval, J. Lasave, J. Kohanoff, R. Migoni,
    Shell Model Study of Local and Global Energy Barriers in KDP,
    Ferroelectrics 401 (2010) 103–109 ( abstract )
  121. Stefan Adams,
    Lithium ion pathways in LiFePO4 and related olivines,
    Journal of Solid State Electrochemistry 14 (2010) 1787–1792 ( abstract )
  122. Teng Chen, Kaiyu Xu, Dongli Shi, Mingjie Wang and Tingyu Liu,
    Study on the doping mechanism and electronic structure for Nb5+ doping PbWO4 crystals,
    Current Applied Physics 10 (2010) 351–354 ( abstract )
  123. Hailing Qiao, Tingyu Liu, Qiren Zhang, Fang Cheng, Xiuwen Zhou,
    First-principles study of LiBaF3 crystals containing interstitial fluoride,
    Current Applied Physics 10 (2010) 1286–1289 ( abstract )
  124. Masato Yoshiya, Isao Tanaka, Hirohiko Adachi, Rowland M. Cannon,
    Theoretical study on the structure and energetics of intergranular glassy film in Si3N4-SiO2 ceramics,
    International Journal of Materials Research 101 (2010) 57–65 ( abstract )
  125. B. Zadykowicz, K. Krzyminski, P. Storoniak and J. Blazejowski,
    Lattice energetics and thermochemistry of phenyl acridine-9-carboxylates and 9-phenoxycarbonyl-10-methylacridinium trifluoromethanesulphonates,
    Journal of Thermal Analysis and Calorimetry 101 (2010) 429–437 ( abstract )
  126. Mirjam van Kan Parker et al.,
    Experimental and computational study of trace element distribution between orthopyroxene and anhydrous silicate melt: substitution mechanisms and the effect of iron,
    Contributions to Mineralogy and Petrology 159 (2010) 459–473 ( abstract )
  127. V. L. Vinograd et al.,
    Atomistic model of diopside-K-jadeite (CaMgSi2O6-KAlSi2O6) solid solution,
    Petrology 18 (2010) 447–459 ( abstract )
  128. M. V. Ryzhkov, A. L. Ivanovskii, A. V. Porotnikov, Yu. V. Shchapova, and S. L. Votyakov,
    Electronic structure of Pu3+ and Pu4+ impurity centers in zircon,
    Journal of Structural Chemistry 51 (2010) 1–8 ( abstract )
  129. Alexey K. Shaytan, Alexei R. Khokhlov and Pavel G. Khalatur,
    Large-scale atomistic simulation of a nanosized fibril formed by thiophenepeptide molecular chimeras,
    Soft Matter 6 (2010) 1453–1461 ( abstract )
  130. B. Fongang, Y. Labaye, F. Calvayrac, J. M. Greneche, S. Zekeng,
    Coupled structural and magnetic properties of ferric fluoride nanostructures part I: A Metropolis atomistic study,
    Journal of Magnetism and Magnetic Materials 322 (2010) 2888–2892 ( abstract )
  131. A. V. Knot'ko, A. A. Meledin, A. V. Garshev and V. I. Putlyaev,
    Estimation of the possibility of internal solid-phase reactions to occur in some oxide systems,
    Russian Journal of Inorganic Chemistry 55 (2010) 1014–1019 ( abstract )
  132. Li Li-Juan, Zhao Ming-Wen, Ji Yan-Ju, Li Feng and Liu Xiang-Dong,
    Energetic Evolution of Single-Crystalline ZnO Nanowires and Nanotubes,
    Chinese Physics Letters 27 (2010) 086105 ( abstract )
  133. Wang Han-Fu, Chu Wei-Guo, Guo Yan-Jun and Jin Hao,
    Thermal transport property of Ge34 and d-Ge investigated by molecular dynamics and the Slack's equation,
    Chinese Physics B 19 (2010) 076501 ( abstract )
  134. Sheng-li Zhang, Yong-hong Zhang, Shi-ping Huang, Peng Wang and Hui-ping Tian,
    Molecular Dynamics Simulations of Silica Nanotube: Structural and Vibrational Properties Under Different Temperatures,
    Chinese Journal of Chemical Physics 23 (2010) 497–503 ( abstract )
  135. H. Manzano, R. Gonzalez-Teresa, J. S. Dolado, A. Ayuela,
    X-ray spectra and theoretical elastic properties of crystalline calcium silicate hydrates: comparison with cement hydrated gels,
    Materiales de Construccion 60 (2010) 7–19 ( article )
  136. A. G. Kvashnin, P. B. Sorokin, D. G. Kvashnin,
    The Theoretical Study of Mechanical Properties of Graphene Membranes,
    Fullerenes, Nanotubes and Carbon Nanostructures 18 (2010) 497–500 ( abstract )
  137. Jianyu Chen, Guangjun Zhao, Tingyu Liu,
    Optical polarized properties of the F2 center in YAlO3 crystal,
    Journal of Electron Spectroscopy and Related Phenomena 182 (2010) 47–50 ( abstract )
  138. Cristina Tealdi, Piercarlo Mustarelli, M. Saiful Islam,
    Layered LaSrGa3O7-Based Oxide-Ion Conductors: Cooperative Transport Mechanisms and Flexible Structures,
    Advanced Functional Materials 20 (2010) 3874–3880 ( article )
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    Journal of Superhard Materials 32 (2010) 143–147 ( article )

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