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 - 2013

  1. Matthew S. Dyer et al.,
    Computationally Assisted Identification of Functional Inorganic Materials,
    Science 340 (2013) 847–852 ( abstract )
  2. Aldo F. Combariza, Diego A. Gomez and German Sastre,
    Simulating the properties of small pore silica zeolites using interatomic potentials,
    Chemical Society Reviews 42 (2013) 114–127 ( abstract )
  3. Silvia Bordiga, Elena Groppo, Giovanni Agostini, Jeroen A. van Bokhoven, and Carlo Lamberti,
    Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques,
    Chemical Reviews 113 (2013) 1736–1850 ( abstract )
  4. Steven J. Plimpton, Julian D. Gale,
    Developing community codes for materials modeling,
    Current Opinion in Solid State and Materials Science 17 (2013) 271-276 ( abstract )
  5. Lina Yang, Nuo Yang & Baowen Li,
    Reduction of Thermal Conductivity by Nanoscale 3D Phononic Crystal,
    Scientific Reports 3 (2013) 2243 ( abstract )
  6. Xian-Wei Liu et al.,
    Phenothiazine Derivative-Accelerated Microbial Extracellular Electron Transfer in Bioelectrochemical System,
    Scientific Reports 3 (2013) 1616 ( abstract )
  7. Ilker Demiroglu and Stefan T. Bromley,
    Nanofilm versus Bulk Polymorphism in Wurtzite Materials,
    Physical Review Letters 110 (2013) 245501 ( abstract )
  8. Xiuqiang Li, Jie Chen2, Chenxi Yu, and Gang Zhang,
    Comparison of isotope effects on thermal conductivity of graphene nanoribbons and carbon nanotubes,
    Applied Physics Letters 103 (2013) 013111 ( abstract )
  9. Yi Yu et al.,
    Atomic-scale study of topological vortex-like domain pattern in multiferroic hexagonal manganites,
    Applied Physics Letters 103 (2013) 032901 ( abstract )
  10. Ken-Huang Lin et al.,
    Observation of the amorphous zinc oxide recrystalline process by molecular dynamics simulation,
    Journal of Applied Physics 113 (2013) 073512 ( abstract )
  11. Minki Hong et al.,
    The role of charge and ionic radius on fission product segregation to a model UO2 grain boundary,
    Journal of Applied Physics 113 (2013) 134902 ( abstract )
  12. Ning Jiang, X. Zhang,
    Atomistic simulation study of defects in h-HoMnO3,
    Journal of Applied Physics 113 (2013) 164104 ( abstract )
  13. Jason M. Larkin and Alan J. H. McGaughey,
    Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation,
    Journal of Applied Physics 114 (2013) 023507 ( abstract )
  14. Jin-Wu Jiang, Harold S. Park, and Timon Rabczuk,
    Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity,
    Journal of Applied Physics 114 (2013) 064307 ( abstract )
  15. Wolfgang Korner, Daniel F. Urban and Christian Elsasser,
    Origin of subgap states in amorphous In-Ga-Zn-O,
    Journal of Applied Physics 114 (2013) 163704 ( abstract )
  16. Saqib Javaid et al.,
    Pressure driven spin crossover and isostructural phase transition in LaFeO3,
    Journal of Applied Physics 114 (2013) 243712 ( abstract )
  17. Adriano Santana, Alberto Zobelli, Jani Kotakoski, Andrey Chuvilin, and Elena Bichoutskaia,
    Inclusion of radiation damage dynamics in high-resolution transmission electron microscopy image simulations: The example of graphene,
    Physical Review B 87 (2013) 094110 ( abstract )
  18. Alexander E. Thompson and C. Wolverton,
    Pathway and energetics of xenon migration in uranium dioxide,
    Physical Review B 87 (2013) 104105 ( abstract )
  19. Hyo Seok Ji et al.,
    Vacancy-suppressed lattice conductivity of high-ZT In4Se3-x,
    Physical Review B 87 (2013) 125111 ( abstract )
  20. Xiaobin Chen, Yong Xu, Xiaolong Zou, Bing-Lin Gu, and Wenhui Duan,
    Interfacial thermal conductance of partially unzipped carbon nanotubes: Linear scaling and exponential decay,
    Physical Review B 87 (2013) 155438 ( abstract )
  21. Qiang Zhu, Li Li, Artem R. Oganov, and Philip B. Allen,
    Evolutionary method for predicting surface reconstructions with variable stoichiometry,
    Physical Review B 87 (2013) 195317 ( abstract )
  22. Huaqing Huang, Yong Xu, Xiaolong Zou, Jian Wu, and Wenhui Duan,
    Tuning thermal conduction via extended defects in graphene,
    Physical Review B 87 (2013) 205415 ( abstract )
  23. Hong Fang and Martin T. Dove,
    Pressure-induced softening as a common feature of framework structures with negative thermal expansion,
    Physical Review B 87 (2013) 214109 ( abstract )
  24. J. Buckeridge, D. O. Scanlon, A. Walsh, C. R. A. Catlow, and A. A. Sokol,
    Dynamical response and instability in ceria under lattice expansion,
    Physical Review B 87 (2013) 214304 ( abstract )
  25. Hong Fang, Martin T. Dove, Leila H. N. Rimmer, and Alston J. Misquitta,
    Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)2,
    Physical Review B 88 (2013) 104306 ( abstract )
  26. Sung Sakong, Peter Kratzer, Simone Wall, Annika Kalus, and Michael Horn-von Hoegen,
    Mode conversion and long-lived vibrational modes in lead monolayers on silicon (111) after femtosecond laser excitation: A molecular dynamics simulation,
    Physical Review B 88 (2013) 115419 ( abstract )
  27. Samuel C. Huberman, Jason M. Larkin, Alan J. H. McGaughey, and Cristina H. Amon,
    Disruption of superlattice phonons by interfacial mixing,
    Physical Review B 88 (2013) 155311 ( abstract )
  28. Aron Walsh, David O. Scanlon,
    Polymorphism of indium oxide: Materials physics of orthorhombic In2O3,
    Physical Review B 88 (2013) 161201 ( abstract )
  29. Paul C. M. Fossati, Laurent Van Brutzel, Alain Chartier, and Jean-Paul Crocombette,
    Simulation of uranium dioxide polymorphs and their phase transitions,
    Physical Review B 88 (2013) 214112 ( abstract )
  30. Sabine Korbel and Christian Elsasser,
    Alignment of ferroelectric polarization and defect complexes in copper-doped potassium niobate,
    Physical Review B 88 (2013) 214114 ( abstract )
  31. A. E. Grechanovsky, N. N. Eremin, V. S. Urusov,
    Molecular dynamics study of radiation damage in lakargiite Ca(Zr,Ti,Sn)O3,
    Doklady Physics 58 (2013) 371–374 ( abstract )
  32. Daniele Colognesi, Milva Celli, Lorenzo Ulivi, Minzhong Xu, and Zlatko Bacic,
    Neutron Scattering Measurements and Computation of the Quantum Dynamics of Hydrogen Molecules Trapped in the Small and Large Cages of Clathrate Hydrates,
    J. Phys. Chem. A 117 (2013) 7314–7326 ( abstract )
  33. Gianluca Malavasi, Alfonso Pedone, and Maria Cristina Menziani,
    Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations,
    J. Phys. Chem. B 117 (2013) 4142–4150 ( abstract )
  34. Jahangir Malik and Antonio Tilocca,
    Hydration Effects on the Structural and Vibrational Properties of Yttrium Aluminosilicate Glasses for in Situ Radiotherapy,
    J. Phys. Chem. B 117 (2013) 14518-14528 ( abstract )
  35. Bu Wang and Alastair N. Cormack,
    Strain Modulation of Defect Structure in Gadolinia-Doped Ceria,
    J. Phys. Chem. C 117 (2013) 146–151 ( abstract )
  36. Kisaburo Azuma et al.,
    Scanning Tunneling Microscopy and Molecular Dynamics Study of the Li2TiO3(001) Surface,
    J. Phys. Chem. C 117 (2013) 5126–5131 ( abstract )
  37. Pawel Kozyra, Ewa Broclawik, Mariusz Pawel Mitoraj, and Jerzy Datka,
    C-C, C=C, and C-O Bond Activation by Coinage Metal Cations in ZSM-5 Zeolites: Quantitative Charge Transfer Resolution,
    J. Phys. Chem. C 117 (2013) 7511–7518 ( abstract )
  38. Pawel Rejmak, Jorge S. Dolado, Malcolm J. Stott, and Andres Ayuela,
    29Si Chemical Shift Anisotropies in Hydrated Calcium Silicates: A Computational Study,
    J. Phys. Chem. C 117 (2013) 8374–8380 ( abstract )
  39. S. R. G. Balestra, J. J. Gutierrez-Sevillano, P. J. Merkling, D. Dubbeldam, and S. Calero,
    Simulation Study of Structural Changes in Zeolite RHO,
    J. Phys. Chem. C 117 (2013) 11592–11599 ( abstract )
  40. T. H. Wang, Y. F. Zhu, and Q. Jiang,
    Bandgap Opening of Bilayer Graphene by Dual Doping from Organic Molecule and Substrate,
    J. Phys. Chem. C 117 (2013) 12873–12881 ( abstract )
  41. Raffaella Demichelis, Paolo Raiteri, Julian D. Gale, and Roberto Dovesi,
    Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate,
    J. Phys. Chem. C 117 (2013) 17814–17823 ( abstract )
  42. Norawit Krainara, Jumras Limtrakul, Francesc Illas, and Stefan T. Bromley,
    Magic Numbers in a One-Dimensional Nanosystem: ZnS Single-Walled Nanotubes,
    J. Phys. Chem. C 117 (2013) 22908–22914 ( abstract )
  43. Merid Legesse, Michael Nolan, and Giorgos Fagas,
    Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration,
    J. Phys. Chem. C 117 (2013) 23956–23963 ( abstract )
  44. Muthuramalingam Prakash, Navid Sakhavand, and Rouzbeh Shahsavari,
    H2, N2, and CH4 Gas Adsorption in Zeolitic Imidazolate Framework-95 and -100: Ab Initio Based Grand Canonical Monte Carlo Simulations,
    J. Phys. Chem. C 117 (2013) 24407–24416 ( abstract )
  45. Daniel R. Hummer, James D. Kubicki, Paul R. C. Kent, and Peter J. Heaney,
    Single-Site and Monolayer Surface Hydration Energy of Anatase and Rutile Nanoparticles Using Density Functional Theory,
    J. Phys. Chem. C 117 (2013) 26084-26090 ( abstract )
  46. M. Vos, E. Weigold, and R. Moreh,
    Elastic electron scattering from water vapor and ice at high momentum transfer,
    Journal of Chemical Physics 138 (2013) 044307 ( abstract )
  47. Ye Xiang, Jincheng Du, Morten M. Smedskjaer, and John C. Mauro,
    Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations,
    Journal of Chemical Physics 139 (2013) 044507 ( abstract )
  48. J. Buckeridge et al.,
    One-dimensional embedded cluster approach to modeling CdS nanowires,
    Journal of Chemical Physics 139 (2013) 124101 ( abstract )
  49. Alain Chartier, Bogdan Golovchuk, Stephane Gosse and Laurent Van Brutzel,
    Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations,
    Journal of Chemical Physics 139 (2013) 134702 ( abstract )
  50. J. P. Trinastic, R. Hamdan, Y. Wu, L. Zhang and Hai-Ping Cheng,
    Unified interatomic potential and energy barrier distributions for amorphous oxides,
    Journal of Chemical Physics 139 (2013) 154506 ( abstract )
  51. Milva Celli et al.,
    Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations,
    Journal of Chemical Physics 139 (2013) 164507 ( abstract )
  52. M. Mattarelli, M. Secchi and M. Montagna,
    Phononic crystals of spherical particles: A tight binding approach,
    Journal of Chemical Physics 139 (2013) 174710 ( abstract )
  53. Troels Markussen,
    Phonon interference effects in molecular junctions,
    Journal of Chemical Physics 139 (2013) 244101 ( abstract )
  54. Jessica K. Bristow, Stephen C. Parker, C. Richard A. Catlow, Scott M. Woodley and Aron Walsh,
    Microscopic origin of the optical processes in blue sapphire,
    Chemical Communications 49 (2013) 5259–5261 ( abstract )
  55. X. W. Zhou, R. E. Jones, J. C. Duda and P. E. Hopkins,
    Molecular dynamics studies of material property effects on thermal boundary conductance,
    Physical Chemistry Chemical Physics 15 (2013) 11078–11087 ( abstract )
  56. Kirill Okhotnikov, Baltzar Stevenssona and Mattias Eden,
    New interatomic potential parameters for molecular dynamics simulations of rare-earth (RE = La, Y, Lu, Sc) aluminosilicate glass structures: exploration of RE3+ field-strength effects,
    Physical Chemistry Chemical Physics 15 (2013) 15041–15055 ( abstract )
  57. Piotr Kowalczyk et al.,
    To the pore and through the pore: thermodynamics and kinetics of helium in exotic cubic carbon polymorphs,
    Physical Chemistry Chemical Physics 15 (2013) 17366–17373 ( abstract )
  58. Dilpuneet S. Aidhy, Yanwen Zhangab and William J. Weber,
    Stabilizing nanocrystalline grains in ceramic-oxides,
    Physical Chemistry Chemical Physics 15 (2013) 18915–18920 ( abstract )
  59. Melanie Schroeder, Christopher Eames, David A. Tompsett, Georg Lieser and M. Saiful Islam,
    LixFeF6 (x = 2, 3, 4) battery materials: structural, electronic and lithium diffusion properties,
    Physical Chemistry Chemical Physics 15 (2013) 20473–20479 ( abstract )
  60. Richard J. Harrison, Erika J. Palin and Natasha Perks,
    A computational model of cation ordering in the magnesioferrite-qandilite (MgFe2O4-Mg2TiO4) solid solution and its potential application to titanomagnetite (Fe3O4-Fe2TiO4),
    American Mineralogist 98 (2013) 698–708 ( abstract )
  61. Alexandra M.Goryaeva, Vadim S. Urusov, Nikolay N. Eremin,
    Atomistic simulations of mixing properties and the local structure of the (Ca, Sr)10[PO4]6F2 solid solution,
    European Journal of Mineralogy 25 (2013) 947-955 ( abstract )
  62. Helen F Chappell et al.,
    Structural changes in zirconolite under α-decay,
    Journal of Physics: Condensed Matter 25 (2013) 055401 ( abstract )
  63. R A Casali et al.,
    Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure,
    Journal of Physics: Condensed Matter 25 (2013) 135404 ( abstract )
  64. M J Qin et al.,
    Density and structural effects in the radiation tolerance of TiO2 polymorphs,
    Journal of Physics: Condensed Matter 25 (2013) 355402 ( abstract )
  65. Ning Jiang, X Zhang and Yi Yu,
    Atomic distribution, local structure and cation size effect in o-R1-xCaxMnO3 (R=Dy, Y, and Ho),
    Journal of Physics: Condensed Matter 25 (2013) 475901 ( abstract )
  66. Aleksandr Kalinko and Alexei Kuzmin,
    Interpretation of EXAFS in scheelite-type AWO4 (A = Ca, Sr, Ba) compounds using molecular dynamics simulations,
    Journal of Physics: Conference Series 430 (2013) 012075 ( abstract )
  67. Liv-Elisif Kalland, Anna Magraso, Alessandro Mancini, Cristina Tealdi, and Lorenzo Malavasi,
    Local Structure of Proton-Conducting Lanthanum Tungstate La28-xW4+xO54+δ: a Combined Density Functional Theory and Pair Distribution Function Study,
    Chemistry of Materials 25 (2013) 2378–2384 ( abstract )
  68. Yi Li, Jihong Yu, Ruren Xu,
    Criteria for Zeolite Frameworks Realizable for Target Synthesis,
    Angewandte Chemie International Edition 52 (2013) 1673–1677 ( abstract )
  69. Michael Schwarz, Miriam Haas, Caroline Rohr,
    The Novel Alkali Sulfidoferrates K9[FeIIIS4](S2)S, (K/Rb)6[FeIII2S6], Rb8[FeIII4S10], and K7[FeII/IIIS2]5,
    Zeitschrift fur Anorganische und allgemeine Chemie 639 (2013) 360–374 ( abstract )
  70. Frank Kubel, Marie Cabaret-Lampin,
    Syntheses and Structures of Na2Mg3(OH)2(SO4)3.4H2O and K2Mg3(OH)2(S44)3.2H2O,
    Zeitschrift fur Anorganische und allgemeine Chemie 639 (2013) 1782-1786 ( abstract )
  71. Michael Daub, Karolina Kazmierczak, Peter Gross, Henning Hoppe, and Harald Hillebrecht,
    Exploring a New Structure Family: Alkali Borosulfates Na5[B(SO4)4], A3[B(SO4)3] (A = K, Rb), Li[B(SO4)2], and Li[B(S2O7)2],
    Inorganic Chemistry 52 (2013) 6011–6020 ( abstract )
  72. Luke M. Daniels et al.,
    Structures and Magnetism of the Rare-Earth Orthochromite Perovskite Solid Solution LaxSm1-xCrO3,
    Inorganic Chemistry 52 (2013) 12161–12169 ( abstract )
  73. Jie Fu and Jijun Zhao,
    Gupta potential for rare earth elements of the fcc phase: lanthanum and cerium,
    Modelling and Simulation in Materials Science and Engineering 21 (2013) 065003 ( abstract )
  74. Anupriya Agrawal, Rohan Mishra, Logan Ward, Katharine M Flores and Wolfgang Windl,
    An embedded atom method potential of beryllium,
    Modelling and Simulation in Materials Science and Engineering 21 (2013) 085001 ( abstract )
  75. Craig A. J. Fisher, Navaratnarajah Kuganathan and M. Saiful Islam,
    Defect chemistry and lithium-ion migration in polymorphs of the cathode material Li2MnSiO4,
    Journal of Materials Chemistry A 1 (2013) 4207–4214 ( abstract )
  76. Elena Gonzalo, Alois Kuhn, Flaviano Garcia-Alvarado and M. Saiful Islam,
    Defect and dopant properties of the α- and β-polymorphs of the Li3FeF6 lithium battery material,
    Journal of Materials Chemistry A 1 (2013) 6588–6592 ( abstract )
  77. Ramdas Pophale, Frits Daeyaert and Michael W. Deem,
    Computational prediction of chemically synthesizable organic structure directing agents for zeolites,
    Journal of Materials Chemistry A 1 (2013) 6750–6760 ( abstract )
  78. Hiromasa Shiiba et al.,
    Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba0.5Sr0.5Co1-xFexO2.5,
    Journal of Materials Chemistry A 1 (2013) 10345–10352 ( abstract )
  79. M. A. Howard et al.,
    Synthesis, conductivity and structural aspects of Nd3Zr2Li7-3xAlxO12,
    Journal of Materials Chemistry A 1 (2013) 14013–14022 ( abstract )
  80. Michele L. Fullarton et al.,
    Structure, properties and formation of PuCrO3 and PuAlO3 of relevance to doped nuclear fuels,
    Journal of Materials Chemistry A 1 (2013) 14633–14640 ( abstract )
  81. Ashutosh Goel, Saurabh Kapoor, Antonio Tilocca, Raghu R. Rajagopal and Jose M. F. Ferreira,
    Structural role of zinc in biodegradation of alkali-free bioactive glasses,
    Journal of Materials Chemistry B 1 (2013) 3073–3082 ( abstract )
  82. J. A. Dawson, X. Li, C. L. Freeman, J. H. Harding and D. C. Sinclair,
    The application of a new potential model to the rare-earth doping of SrTiO3 and CaTiO3,
    Journal of Materials Chemistry C 1 (2013) 1574–1582 ( abstract )
  83. Alejandro Perez Paz, Juan Maria Garcia-Lastra, Troels Markussen, Kristian Sommer Thygesen, Angel Rubio,
    Carbon nanotubes as heat dissipaters in microelectronics,
    The European Physical Journal B 86 (2013) 234 ( abstract )
  84. Marco Rubbo, Marco Bruno, Francesco Roberto Massaro and Dino Aquilano,
    Interfaces structure and stress of gypsum (CaSO4.2H2O) penetration twins,
    CrystEngComm 15 (2013) 958–964 ( abstract )
  85. Gerardo Vitale et al.,
    One-pot preparation and characterization of bifunctional Ni-containing ZSM-5 catalysts,
    Applied Catalysis A 452 (2013) 75–87 ( abstract )
  86. Enrico Berardo, Alfonso Pedone, Piero Ugliengo, and Marta Corno,
    DFT Modeling of 45S5 and 77S Soda-Lime Phospho-Silicate Glass Surfaces: Clues on Different Bioactivity Mechanism,
    Langmuir 29 (2013) 5749–5759 ( abstract )
  87. Neyvis Almora-Barrios, Ricardo Grau-Crespo, and Nora H. de Leeuw,
    A Computational Study of Magnesium Incorporation in the Bulk and Surfaces of Hydroxyapatite,
    Langmuir 29 (2013) 5851–5856 ( abstract )
  88. Otello Maria Roscioni et al.,
    Predicting the Anchoring of Liquid Crystals at a Solid Surface: 5-Cyanobiphenyl on Cristobalite and Glassy Silica Surfaces of Increasing Roughness,
    Langmuir 29 (2013) 8950–8958 ( abstract )
  89. Marco Bruno et al.,
    New Estimates of the Free Energy of Calcite/Water Interfaces for Evaluating the Equilibrium Shape and Nucleation Mechanisms,
    Crystal Growth & Design 13 (2013) 1170–1179 ( abstract )
  90. Francesco Roberto Massaro, Massimo Moret, Marco Bruno, and Dino Aquilano,
    Equilibrium and Growth Morphology of Oligothiophenes: Periodic Bond Chain Analysis of Quaterthiophene and Sexithiophene Crystals,
    Crystal Growth & Design 13 (2013) 1334–1341 ( abstract )
  91. A. Rabdel Ruiz-Salvador, Ricardo Grau-Crespo, Aileen E. Gray, Dewi W. Lewis,
    Aluminium distribution in ZSM-5 revisited: The role of Al-Al interactions,
    Journal of Solid State Chemistry 198 (2013) 330–336 ( abstract )
  92. Marcella Bini et al.,
    Insight into cation disorder of Li2Fe0.5Mn0.5SiO4,
    Journal of Solid State Chemistry 200 (2013) 70–75 ( abstract )
  93. J.A. Dawson, C.L. Freeman, J.H. Harding, D.C. Sinclair,
    Phase stabilisation of hexagonal barium titanate doped with transition metals: A computational study,
    Journal of Solid State Chemistry 200 (2013) 310–316 ( abstract )
  94. Sanghun Lee, Sung Soo Park,
    Lithium transition metal fluorophosphates (Li2CoPO4F and Li2NiPO4F) as cathode materials for lithium ion battery from atomistic simulation,
    Journal of Solid State Chemistry 204 (2013) 329–334 ( abstract )
  95. D. A. Zamyatin, Yu. V. Shchapova, S. L. Votyakov, N. N. Eremin, V. S. Urusov,
    Structure and thermodynamic properties of zircon-coffinite solid solutions according to the semiempirical atomistic simulation data,
    Glass Physics and Chemistry 39 (2013) 182–192 ( abstract )
  96. N. N. Eremin, R. A. Talis, A. E. Grechanovskii, V. S. Urusov,
    Computer modeling of the local structure and mixing properties of a solid solution of MgAl2O4-MgCr2O4,
    Glass Physics and Chemistry 39 (2013) 555–562 ( abstract )
  97. Oriol Lamiel-Garcia, Stefan T. Bromley, Francesc Illas,
    Low-energy nanoscale clusters of (TiC)n, n = 6, 12: a structural and energetic comparison with MgO,
    Theoretical Chemistry Accounts 132 (2013) 1312 ( abstract )
  98. D. Aquilano, R. Benages-Vilau, M. Bruno, M. Rubbo and F. R. Massaroa,
    Positive {hk.l} and negative {hk.-l} forms of calcite (CaCO3) crystal. New open questions from the evaluation of their surface energies,
    CrystEngComm 15 (2013) 4465–4472 ( abstract )
  99. Marco Bruno and Mauro Prencipe,
    A new calculation strategy to analyze the vibrational free energy of a slab and calculate the vibrational contribution of the surface free energy,
    CrystEngComm 15 (2013) 6736–6744 ( abstract )
  100. Thi X. T. Sayle et al.,
    Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles,
    Nanoscale 5 (2013) 6063–6073 ( abstract )
  101. Patrick A. Bonnaud, Qing Jia and Krystyn J. Van Vliet,
    Effects of elevated temperature on the structure and properties of calcium-silicate-hydrate gels: the role of confined water,
    Soft Matter 9 (2013) 6418–6429 ( abstract )
  102. R. Tripathi, S. M. Wood, M. S. Islam and L. F. Nazar,
    Na-ion mobility in layered Na2FePO4F and olivine Na[Fe,Mn]PO4,
    Energy & Environmental Science 6 (2013) 2257–2264 ( abstract )
  103. Ankoor P. Patel, Chris R. Stanek, Robin W. Grimes,
    Comparison of defect processes in REAlO3 perovskites and RE3Al5O12 garnets,
    physica status solidi (b) 250 (2013) 1624-1631 ( abstract )
  104. Jomar B. Amaral, Jair R. de Moraes, Sonia L. Baldochi, Robert A. Jackson, Mario E. G. Valerio,
    Computer modelling of undoped and Eu3+-doped LiLa(WO4)2,
    physica status solidi (c) 10 (2013) 165–167 ( abstract )
  105. Scott R. Walker, Robert A. Jackson, Mark S. D. Read,
    Atomistic modelling of actinide oxides for nuclear fuel applications,
    physica status solidi (c) 10 (2013) 197–201 ( abstract )
  106. Hiroki Moriwake et al.,
    First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2,
    Advanced Materials 25 (2013) 618–622 ( abstract )
  107. Colin L. Freeman, James A. Dawson, John H. Harding, Liu-Bin Ben, Derek C. Sinclair,
    The Influence of A-Site Rare Earth Ion Size in Controlling the Curie Temperature of Ba1 - xRExTi1 - x/4O3,
    Advanced Functional Materials 23 (2013) 491–495 ( abstract )
  108. Colin L. Freeman et al.,
    Energetics of Donor-Doping, Metal Vacancies, and Oxygen-Loss in A-Site Rare-Earth-Doped BaTiO3,
    Advanced Functional Materials 23 (2013) 3925-3928 ( abstract )
  109. S.I. Lukyanov, A.V. Bandura, R.A. Evarestov,
    Quantum mechanics based classical molecular dynamics study of water adsorption on (001) SrMO3 surfaces (M = Ti, Zr),
    Surface Science 611 (2013) 10–24 ( abstract )
  110. Wojciech Paszkowicz et al.,
    Equation of state of CaMnO3: a combined experimental and computational study,
    Applied Physics A 112 (2013) 839–845 ( abstract )
  111. Rakesh K. Behera, Chaitanya S. Deo, Haixuan Xu,
    Effect of the substitution of f-electron elements on the structure and elastic properties of UO2,
    Journal of Nuclear Materials 433 (2013) 504–513 ( abstract )
  112. B. Deng, A. Chernatynskiy, P. Shukla, S.B. Sinnott, S.R. Phillpot,
    Effects of edge dislocations on thermal transport in UO2,
    Journal of Nuclear Materials 434 (2013) 203–209 ( abstract )
  113. M.W.D. Cooper, S.C. Middleburgh, R.W. Grimes,
    Partition of soluble fission products between the grey phase, ZrO2 and uranium dioxide,
    Journal of Nuclear Materials 438 (2013) 238–245 ( abstract )
  114. H. Huang, D.Q. Meng, X.C. Lai, G. Li, Y. Long,
    Interatomic potentials for PuC by Chen-Mobius multiple lattice inversion,
    Journal of Nuclear Materials 442 (2013) 179-183 ( abstract )
  115. H. Tsuchihira, T. Oda, S. Tanaka,
    Effects of threshold displacement energy on defect production by displacement cascades in α, β and γ-LiAlO2,
    Journal of Nuclear Materials 442 (2013) S429-S432 ( abstract )
  116. M.W.D. Cooper et al.,
    Formation of (Cr, Al)UO4 from doped UO2 and its influence on partition of soluble fission products,
    Journal of Nuclear Materials 443 (2013) 236-241 ( abstract )
  117. Gerardo Algara-Siller et al.,
    Electron-beam engineering of single-walled carbon nanotubes from bilayer graphene,
    Carbon 65 (2013) 80–86 ( abstract )
  118. Yaguo Wang et al.,
    Mode-Wise Thermal Conductivity of Bismuth Telluride,
    Journal of Heat Transfer 135 (2013) 091102 ( abstract )
  119. Hongsuk Lee, Vikas Tomar,
    An examination of nickel doping effect on the mechanical strength of a tungsten grain boundary,
    Computational Materials Science 77 (2013) 131–138 ( abstract )
  120. Lili Tian, Xu Guo,
    Molecular dynamics simulation on the failure mechanism of Y-junction single-walled carbon nanotubes,
    Computational Materials Science 79 (2013) 362–367 ( abstract )
  121. M. J. D. Rushton, A. Chroneos,
    A critical assessment of interatomic potentials for ceria with application to its elastic properties revisited,
    Journal of Materials Science: Materials in Electronics 24 (2013) 4590–4592 ( abstract )
  122. Yao Wu, Xiaodong Dai, Niu Huang, Lifeng Zhao,
    A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space,
    Journal of Computational Chemistry 34 (2013) 1271–1282 ( abstract )
  123. Carlos Torres, J. Gulin-Gonzalez, E. Navas-Conyedo, P. Demontis, G. B. Suffritti,
    The behavior of silicalite-1 under high pressure conditions studied by computational simulation,
    Structural Chemistry 24 (2013) 909–915 ( abstract )
  124. Kulbir Kaur Ghuman, Navdeep Goyal, Satya Prakash,
    Vibrational density of states of TiO2 nanoparticles,
    Journal of Non-Crystalline Solids 373-374 (2013) 28–33 ( abstract )
  125. M.J.D. Rushton, A. Chroneos, S.J. Skinner, J.A. Kilner, R.W. Grimes,
    Effect of strain on the oxygen diffusion in yttria and gadolinia co-doped ceria,
    Solid State Ionics 230 (2013) 37–42 ( abstract )
  126. Adriano Santana, Andrei M. Popov, Elena Bichoutskaia,
    Stability and dynamics of vacancy in graphene flakes: Edge effects,
    Chemical Physics Letters 557 (2013) 80–87 ( abstract )
  127. George Okeke, Robert B. Hammond, S. Joseph Antony,
    Influence of size and temperature on the phase stability and thermophysical properties of anatase TiO2 nanoparticles: molecular dynamics simulation,
    Journal of Nanoparticle Research 15 (2013) 1584 ( abstract )
  128. Xiao-Jie Zhang, Cheng Shang, and Zhi-Pan Liu,
    From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material,
    Journal of Chemical Theory and Computation 9 (2013) 3252–3260 ( abstract )
  129. Hangyao Wang et al.,
    Computational Study of Surface Deposition and Gas Phase Powder Formation during Spinel Chemical Vapor Deposition Processes,
    Industrial & Engineering Chemistry Research 52 (2013) 15270–15280 ( abstract )
  130. E. Guler and M. Guler,
    Geometry Optimization Calculations for the Elasticity of Gold at High Pressure,
    Advances in Materials Science and Engineering (2013) 525673 ( abstract )
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    Room-temperature vibrational properties of the BiMn2O5 mullite,
    Vibrational Spectroscopy 66 (2013) 43–49 ( abstract )
  132. A.C. Torres Dias et al.,
    Pressure-induced crystal–amorphous transformation in Y2Mo3O12,
    Vibrational Spectroscopy 68 (2013) 251–256 ( abstract )
  133. Chuan-Hui Zhang, Shuo Huang, Jiang Shen and Nan-Xian Chen,
    Atomistic modeling of Co-Al compounds,
    Journal of Materials Research 28 (2013) 2720–2727 ( abstract )
  134. Haitao Zhou, Mari-Ann Einarsrud, Fride Vullum-Bruer,
    High capacity nanostructured Li2FexSiO4/C with Fe hyperstoichiometry for Li-ion batteries,
    Journal of Power Sources 235 (2013) 234–242 ( abstract )
  135. D. L. Roach, D. K. Ross, J. D. Gale and J. W. Taylor,
    The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium,
    Journal of Applied Crystallography 46 (2013) 1755–1770 ( abstract )
  136. L. A. Chernozatonskii, A. A. Artyukh, V. A. Demin,
    Quasi-one-dimensional fullerene-nanotube composites: Structure, formation energetics, and electronic properties,
    JETP Letters 97 (2013) 113–119 ( abstract )
  137. Aliaksandr L. Shaula, Vladislav A. Kolotygin, Eugene N. Naumovich, Yevheniy V. Pivak, Vladislav V. Kharton,
    Oxygen Ionic Transport in Brownmillerite-Type Ca2Fe2O5-δ and Calcium Ferrite-Based Composite Membranes,
    Solid State Phenomena 200 (2013) 286–292 ( abstract )
  138. Ibrahim Dauda Muhammad, Mokhtar Awang, Othman Mamat,
    Modelling the Elastic Constants of Cubic Zirconia Using Molecular Dynamics Simulations,
    Advanced Materials Research 845 (2013) 387-391 ( abstract )
  139. Lin-Hua Xie, Yau-Yuen Yeung,
    Study of the Defect Structure and Crystal-Field Parameters of α-Al2O3:Yb3+,
    Applied Magnetic Resonance 44 (2013) 917–925 ( abstract )
  140. A.V. Kovalevsky et al.,
    Redox stability and high-temperature electrical conductivity of magnesium- and aluminium-substituted magnetite,
    Journal of the European Ceramic Society 33 (2013) 2751–2760 ( abstract )
  141. Amr H. H. Ramadan, Neil L. Allan, Roger A. De Souza,
    Simulation Studies of the Phase Stability of the Srn+1TinO3n+1 Ruddlesden-Popper Phases,
    Journal of the American Ceramic Society 96 (2013) 2316-2321 ( abstract )
  142. Yuanshuai Zhu, Zhibei Qu, Guilin Zhuang, Wulin Chen, Jianguo Wang,
    Coronal multi-walled silicon nanotubes,
    Journal of Energy Chemistry 22 (2013) 408–412 ( abstract )
  143. David A. Welch, Roland Faller, James E. Evans, Nigel D. Browning,
    Simulating realistic imaging conditions for in situ liquid microscopy,
    Ultramicroscopy 135 (2013) 36–42 ( abstract )
  144. V.L. Vinograd et al.,
    Solid-aqueous equilibrium in the BaSO4-RaSO4-H2O system: First-principles calculations and a thermodynamic assessment,
    Geochimica et Cosmochimica Acta 122 (2013) 398–417 ( abstract )
  145. W. Jiang et al.,
    Ion tracks and microstructures in barium titanate irradiated with swift heavy ions: A combined experimental and computational study,
    Acta Materialia 61 (2013) 7904-7916 ( abstract )
  146. Ran Li, Yihua Zhong, Chao Huang, Xiaoma Tao, Yifang Ouyang,
    Surface energy and surface self-diffusion of Al calculated by embedded atom method,
    Physica B 422 (2013) 51–55 ( abstract )
  147. Yuan Guo et al.,
    Proton radiation damage in SrTiO3 thin film by computer simulation,
    Radiation Effects and Defects in Solids 168 (2013) 959-966 ( abstract )
  148. Yukio Sato,
    Investigation of microstructure and its impact on physical property in electroceramics,
    Journal of the Ceramic Society of Japan 121 (2013) 825-830 ( abstract )
  149. M. Guler and E. Guler,
    Embedded Atom Method-Based Geometry Optimization Aspects of Body-Centered Cubic Metals,
    Chinese Physics Letters 30 (2013) 056201 ( abstract )
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    Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through Ab Initio Calculations,
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    Atomistic modelling of ceria nanostructures: Introducing structural complexity,
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