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 - 2014

  1. Raquel Martinez-Franco et al.,
    Supra-molecular assembly of aromatic proton sponges to direct the crystallization of extra-large-pore zeotypes,
    Proc. R. Soc. A 470 (2014) 20140107 ( abstract )
  2. Romel M. Araujo, Mario E. G. Valerio and Robert A. Jackson,
    Computer simulation of metal co-doping in lithium niobate,
    Proc. R. Soc. A 470 (2014) 20140406 ( abstract )
  3. J. Alaria et al.,
    Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components,
    Chemical Science 5 (2014) 1599-1610 ( abstract )
  4. Hironao Takemoto et al.,
    Reduction of thermal conductivity in dually doped ZnO by design of three-dimensional stacking faults,
    RSC Advances 4 (2014) 2661-2672 ( abstract )
  5. S. Calero and P. Gomez-Alvarez,
    Hydrogen bonding of water confined in zeolites and their zeolitic imidazolate framework counterparts,
    RSC Advances 4 (2014) 29571-29580 ( abstract )
  6. Dengfeng Li, Yong Xu, Xiaobin Chen, Bolin Li and Wenhui Duan,
    Tunable anisotropic thermal conduction in graphane nanoribbons,
    Applied Physics Letters 104 (2014) 143108 ( abstract )
  7. S. Sallis et al.,
    Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen,
    Applied Physics Letters 104 (2014) 232108 ( abstract )
  8. W. Sun, V. Ageh, H. Mohseni, T. W. Scharf and J. Du,
    Experimental and computational studies on stacking faults in zinc titanate,
    Applied Physics Letters 104 (2014) 241903 ( abstract )
  9. Mehdi Colbert, Fabienne Ribeiro and Guy Treglia,
    Atomistic study of porosity impact on phonon driven thermal conductivity: Application to uranium dioxide,
    Journal of Applied Physics 115 (2014) 034902 ( abstract )
  10. B. Deng, A. Chernatynskiy, M. Khafizov, D. H. Hurley and S. R. Phillpot,
    Kapitza resistance of Si/SiO2 interface,
    Journal of Applied Physics 115 (2014) 084910 ( abstract )
  11. Hyoungchul Kim, Moo Hwan Kim and Massoud Kaviany,
    Lattice thermal conductivity of UO2 using ab-initio and classical molecular dynamics,
    Journal of Applied Physics 115 (2014) 123510 ( abstract )
  12. Wu-Xing Zhou, Shihua Tan, Ke-Qiu Chen and Wenping Hu,
    Enhancement of thermoelectric performance in InAs nanotubes by tuning quantum confinement effect,
    Journal of Applied Physics 115 (2014) 124308 ( abstract )
  13. Merid Legesse, Michael Nolan and Giorgos Fagas,
    A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps,
    Journal of Applied Physics 115 (2014) 203711 ( abstract )
  14. Xueqiang Wang, Yousong Gu, Xu Sun, Hao Wang and Yue Zhang,
    Third-order elastic constants of ZnO and size effect in ZnO nanowires,
    Journal of Applied Physics 115 (2014) 213516 ( abstract )
  15. J. Zhang et al.,
    Enhanced thermoelectric performance of a quintuple layer of Bi2Te3,
    Journal of Applied Physics 116 (2014) 023706 ( abstract )
  16. Zexi Zheng et al.,
    Phonon thermal transport through tilt grain boundaries in strontium titanate,
    Journal of Applied Physics 116 (2014) 073706 ( abstract )
  17. Wen Xu, Gang Zhang and Baowen Li,
    Interfacial thermal resistance and thermal rectification between suspended and encased single layer graphene,
    Journal of Applied Physics 116 (2014) 134303 ( abstract )
  18. G. Catillon and A. Chartier,
    Pressure and temperature phase diagram of Gd2Ti2O7 under irradiation,
    Journal of Applied Physics 116 (2014) 193502 ( abstract )
  19. Xiaoliang Zhang et al.,
    Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential,
    Physical Review B 89 (2014) 054310 ( abstract )
  20. Jason M. Larkin and Alan J. H. McGaughey,
    Thermal conductivity accumulation in amorphous silica and amorphous silicon,
    Physical Review B 89 (2014) 144303 ( abstract )
  21. Leila H. N. Rimmer et al.,
    Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O,
    Physical Review B 89 (2014) 214115 ( abstract )
  22. A. Nucara et al.,
    Infrared phonon spectrum of the tetragonal helimagnet Ba2CuGe2O7,
    Physical Review B 90 (2014) 014304 ( abstract )
  23. Edit E. Helgee and Andreas Isacsson,
    Scattering of flexural acoustic phonons at grain boundaries in graphene,
    Physical Review B 90 (2014) 045416 ( abstract )
  24. G. Ori, C. Massobrio, A. Bouzid, M. Boero, and B. Coasne,
    Surface of glassy GeS2: A model based on a first-principles approach,
    Physical Review B 90 (2014) 045423 ( abstract )
  25. I. Bejenari and P. Kratzer,
    Atomistic calculation of the thermoelectric properties of Si nanowires,
    Physical Review B 90 (2014) 045429 ( abstract )
  26. S. P. P. Jones et al.,
    Influence of nonmagnetic Zn substitution on the lattice and magnetoelectric dynamical properties of the multiferroic material CuO,
    Physical Review B 90 (2014) 064405 ( abstract )
  27. Xiaobin Chen, Yizhou Liu, Bing-Lin Gu, Wenhui Duan, and Feng Liu,
    Giant room-temperature spin caloritronics in spin-semiconducting graphene nanoribbons,
    Physical Review B 90 (2014) 121403 ( abstract )
  28. Andrew J. Logsdail, David O. Scanlon, C. Richard A. Catlow, and Alexey A. Sokol,
    Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides,
    Physical Review B 90 (2014) 155106 ( abstract )
  29. Yan Wang, Haoxiang Huang, and Xiulin Ruan,
    Decomposition of coherent and incoherent phonon conduction in superlattices and random multilayers,
    Physical Review B 90 (2014) 165406 ( abstract )
  30. Wolfgang Korner, Daniel F. Urban, David Munoz Ramo, Paul D. Bristowe, and Christian Elsasser,
    Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals,
    Physical Review B 90 (2014) 195142 ( abstract )
  31. Taishan Zhu and Elif Ertekin,
    Phonon transport on two-dimensional graphene/boron nitride superlattices,
    Physical Review B 90 (2014) 195209 ( abstract )
  32. Manuel Tsotsalas et al.,
    Fabrication of Highly Uniform Gel Coatings by the Conversion of Surface-Anchored Metal-Organic Frameworks,
    J. Am. Chem. Soc. 136 (2014) 8-11 ( abstract )
  33. L. L. Wang and M. Zhao,
    Structural and elastic properties of a hypothetical high density sp2-rich amorphous carbon phase,
    The Journal of Chemical Physics 140 (2014) 154504 ( abstract )
  34. A. Sanson, O. Mathon and S. Pascarelli,
    Local vibrational dynamics of hematite (α-Fe2O3) studied by extended x-ray absorption fine structure and molecular dynamics,
    The Journal of Chemical Physics 140 (2014) 224504 ( abstract )
  35. Julian Schneider, Chen Zheng and Karsten Reuter,
    Thermodynamics of surface defects at the aspirin/water interface,
    The Journal of Chemical Physics 141 (2014) 124702 ( abstract )
  36. Zhaochuan Fan et al.,
    A transferable force field for CdS-CdSe-PbS-PbSe solid systems,
    The Journal of Chemical Physics 141 (2014) 244503 ( abstract )
  37. Meng-Fu He et al.,
    Theoretical Insight into the Coordination of Cyclic β-D-Glucose to [Al(OH)(aq)]2+ and [Al(OH)2(aq)]1+ Ions,
    J. Phys. Chem. B 118 (2014) 13890-13902 ( abstract )
  38. Long Cheng et al.,
    Thermoelectric Properties of a Monolayer Bismuth,
    J. Phys. Chem. C 118 (2014) 904-910 ( abstract )
  39. Ping Lou,
    A New Kind of Edge-Modified Spin Semiconductor in Graphene Nanoribbons,
    J. Phys. Chem. C 118 (2014) 4475-4482 ( abstract )
  40. Wee-Liat Ong, Shubhaditya Majumdar, Jonathan A. Malen, and Alan J. H. McGaughey,
    Coupling of Organic and Inorganic Vibrational States and Their Thermal Transport in Nanocrystal Arrays,
    J. Phys. Chem. C 118 (2014) 7288-7295 ( abstract )
  41. Todd R. Zeitler, Jeffery A. Greathouse, Julian D. Gale, and Randall T. Cygan,
    Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces,
    J. Phys. Chem. C 118 (2014) 7946-7953 ( abstract )
  42. Benoit Carrier, Matthieu Vandamme, Roland J.-M. Pellenq, and Henri Van Damme,
    Elastic Properties of Swelling Clay Particles at Finite Temperature upon Hydration,
    J. Phys. Chem. C 118 (2014) 8933-8943 ( abstract )
  43. Shuaiwei Wang et al.,
    New Ab Initio Based Pair Potential for Accurate Simulation of Phase Transitions in ZnO,
    J. Phys. Chem. C 118 (2014) 11050-11061 ( abstract )
  44. Ramzi Kutteh and Maxim Avdeev,
    Initial Assessment of an Empirical Potential as a Portable Tool for Rapid Investigation of Li+ Diffusion in Li+-Battery Cathode Materials,
    J. Phys. Chem. C 118 (2014) 11203-11214 ( abstract )
  45. Sanghun Lee and Sung Soo Park,
    Comparative Study of Tavorite and Triplite LiFeSOF as Cathode Materials for Lithium Ion Batteries: Structure, Defect Chemistry, and Lithium Conduction Properties from Atomistic Simulation,
    J. Phys. Chem. C 118 (2014) 12642-12648 ( abstract )
  46. J. A. Dawson, H. Chen, and I. Tanaka,
    Combined Ab Initio and Interatomic Potentials Based Assessment of the Defect Structure of Mn-Doped SrTiO3,
    J. Phys. Chem. C 118 (2014) 14485-14494 ( abstract )
  47. Marcel Schie, Rainer Waser, and Roger A. De Souza,
    A Simulation Study of Oxygen-Vacancy Behavior in Strontium Titanate: Beyond Nearest-Neighbor Interactions,
    J. Phys. Chem. C 118 (2014) 15185-15192 ( abstract )
  48. James A. Dawson and Isao Tanaka,
    Local Structure and Energetics of Pr- and La-Doped SrTiO3 Grain Boundaries and the Influence on Core-Shell Structure Formation,
    J. Phys. Chem. C 118 (2014) 25765-25778 ( abstract )
  49. Cristina Tealdi and Piercarlo Mustarelli,
    Improving Oxygen Transport in Perovskite-Type LaGaO3 Solid Electrolyte through Strain,
    J. Phys. Chem. C 118 (2014) 29574-29582 ( abstract )
  50. Matthew Lasich, Amir H. Mohammadi, Kim Bolton, Jadran Vrabec & Deresh Ramjugernath,
    On the application of binary correction factors in lattice distortion calculations for methane clathrate hydrates,
    Philosophical Magazine 94 (2014) 974-990 ( abstract )
  51. K M Fair, M D Arnold and M J Ford,
    Determination of the elastic properties of graphene by indentation and the validity of classical models of indentation,
    Journal of Physics: Condensed Matter 26 (2014) 015307 ( abstract )
  52. M W D Cooper, M J D Rushton and R W Grimes,
    A many-body potential approach to modelling the thermomechanical properties of actinide oxides,
    Journal of Physics: Condensed Matter 26 (2014) 105401 ( abstract )
  53. Alexander E Thompson, Bryce Meredig and C Wolverton,
    An improved interatomic potential for xenon in UO2: a combined density functional theory/genetic algorithm approach,
    Journal of Physics: Condensed Matter 26 (2014) 105501 ( abstract )
  54. Hong Fang and Martin T Dove,
    A phenomenological expression to describe the temperature dependence of pressure-induced softening in negative thermal expansion materials,
    Journal of Physics: Condensed Matter 26 (2014) 115402 ( abstract )
  55. H Huang et al.,
    Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method,
    Journal of Physics: Condensed Matter 26 (2014) 315003 ( abstract )
  56. Yu-Ting Cheng et al.,
    A charge optimized many-body (comb) potential for titanium and titania,
    Journal of Physics: Condensed Matter 26 (2014) 315007 ( abstract )
  57. M J Qin et al.,
    Thermal conductivity and energetic recoils in UO2 using a many-body potential model,
    Journal of Physics: Condensed Matter 26 (2014) 495401 ( abstract )
  58. A. Matthew Bano, P. Mark Rodger, and David Quigley,
    New Insight into the Stability of CaCO3 Surfaces and Nanoparticles via Molecular Simulation,
    Langmuir 30 (2014) 7513-7521 ( abstract )
  59. James A. Dawson and Isao Tanaka,
    Significant Reduction in Hydration Energy for Yttria Stabilized Zirconia Grain Boundaries and the Consequences for Proton Conduction,
    Langmuir 30 (2014) 10456-10464 ( abstract )
  60. T. Yokoi, M. Yoshiya, and H. Yasuda,
    Nonrandom Point Defect Configurations and Driving Force Transitions for Grain Boundary Segregation in Trivalent Cation Doped ZrO2,
    Langmuir 30 (2014) 14179-14188 ( abstract )
  61. Chen Lin, David F. Kelley, Mikaela Rico, and Anne Myers Kelley,
    The "Surface Optical" Phonon in CdSe Nanocrystals,
    ACS Nano 8 (2014) 3928-3938 ( abstract )
  62. Clare E. Rowland et al.,
    Silicon Nanocrystals at Elevated Temperatures: Retention of Photoluminescence and Diamond Silicon to β-Silicon Carbide Phase Transition,
    ACS Nano 8 (2014) 9219-9223 ( abstract )
  63. Pauline Calka et al.,
    Engineering of the Chemical Reactivity of the Ti/HfO2 Interface for RRAM: Experiment and Theory,
    ACS Appl. Mater. Interfaces 6 (2014) 5056-5060 ( abstract )
  64. James A. Dawson and Isao Tanaka,
    Oxygen Vacancy Formation and Reduction Properties of β-MnO2 Grain Boundaries and the Potential for High Electrochemical Performance,
    ACS Appl. Mater. Interfaces 6 (2014) 17776-17784 ( abstract )
  65. Janis Timoshenko, Andris Anspoks, Aleksandr Kalinko andAlexei Kuzmin,
    Local structure and dynamics of wurtzite-type ZnO from simulation-based EXAFS analysis,
    physica status solidi (c) 11 (2014) 1472-1475 ( abstract )
  66. German Sastre,
    Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI,
    Catalysis Today 226 (2014) 25-36 ( abstract )
  67. C. A. Downing, A. A. Sokol and C. R. A. Catlow,
    The reactivity of CO2 on the MgO(100) surface,
    Physical Chemistry Chemical Physics 16 (2014) 184-195 ( abstract )
  68. James A. Dawson, Hungru Chen and Isao Tanaka,
    Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration,
    Physical Chemistry Chemical Physics 16 (2014) 4814-4822 ( abstract )
  69. Pavlin D. Mitev, Imre Bako, Anders Eriksson and Kersti Hermansson,
    Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal,
    Physical Chemistry Chemical Physics 16 (2014) 9351-9363 ( abstract )
  70. F. F. Porcher, M. Souhassou and C. E. P. Lecomte,
    Experimental determination of electrostatic properties of Na-X zeolite from high resolution X-ray diffraction,
    Physical Chemistry Chemical Physics 16 (2014) 12228-12236 ( abstract )
  71. Anastasia Gulenko, Olivier Masson, Abid Berghout, David Hamani and Philippe Thomas,
    Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics,
    Physical Chemistry Chemical Physics 16 (2014) 14150-14160 ( abstract )
  72. A. V. Bandura, R. A. Evarestov and S. I. Lukyanov,
    Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations,
    Physical Chemistry Chemical Physics 16 (2014) 14781-14791 ( abstract )
  73. Kathryn A. Bradley et al.,
    Reported and predicted structures of Ba(Co,Nb)1-δO3 hexagonal perovskite phases,
    Physical Chemistry Chemical Physics 16 (2014) 21073-21081 ( abstract )
  74. A. A. Sokol et al.,
    Double bubbles: a new structural motif for enhanced electron-hole separation in solids,
    Physical Chemistry Chemical Physics 16 (2014) 21098-21105 ( abstract )
  75. Pooja M. Panchmatia, A. Robert Armstrong, Peter G. Bruce and M. Saiful Islam,
    Lithium-ion diffusion mechanisms in the battery anode material Li1+xV1-xO2,
    Physical Chemistry Chemical Physics 16 (2014) 21114-21118 ( abstract )
  76. M. R. Farrow, Y. Chow and S. M. Woodley,
    Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?
    Physical Chemistry Chemical Physics 16 (2014) 21119-21134 ( abstract )
  77. C. A. Downing, A. A. Sokol and C. R. A. Catlow,
    The reactivity of CO2 and H2 at trapped electron sites at an oxide surface,
    Physical Chemistry Chemical Physics 16 (2014) 21153-21156 ( abstract )
  78. Elisa Gambuzzi and Alfonso Pedone,
    On the structure of Ce-containing silicophosphate glasses: a core-shell molecular dynamics investigation,
    Physical Chemistry Chemical Physics 16 (2014) 21645-21656 ( abstract )
  79. James A. Dawson and Isao Tanaka,
    Proton incorporation and trapping in ZrO2 grain boundaries,
    Journal of Materials Chemistry A 2 (2014) 1400-1408 ( abstract )
  80. Jessica K. Bristow, Davide Tiana, Stephen C. Parker and Aron Walsh,
    Defect chemistry of Ti and Fe impurities and aggregates in Al2O3,
    Journal of Materials Chemistry A 2 (2014) 6198-6208 ( abstract )
  81. John M. Clark et al.,
    High voltage sulphate cathodes Li2M(SO4)2 (M = Fe, Mn, Co): atomic-scale studies of lithium diffusion, surfaces and voltage trends,
    Journal of Materials Chemistry A 2 (2014) 7446-7453 ( abstract )
  82. John M. Clark, Prabeer Barpanda, Atsuo Yamada and M. Saiful Islam,
    Sodium-ion battery cathodes Na2FeP2O7 and Na2MnP2O7: diffusion behaviour for high rate performance,
    Journal of Materials Chemistry A 2 (2014) 11807-11812 ( abstract )
  83. David S. D. Gunn, Neil L. Allan and John A. Purton,
    Adaptive kinetic Monte Carlo simulation of solid oxide fuel cell components,
    Journal of Materials Chemistry A 2 (2014) 13407-13414 ( abstract )
  84. Chi Chen, Dengjie Chen, Yang Gao, Zongping Shaoc and Francesco Ciucci,
    Computational and experimental analysis of Ba0.95La0.05FeO3-δ as a cathode material for solid oxide fuel cells,
    Journal of Materials Chemistry A 2 (2014) 14154-14163 ( abstract )
  85. M. L. Jackson, E. E. Jay, M. J. D. Rushton and R. W. Grimes,
    A concerted mechanism for Cl- migration in chlorapatite,
    Journal of Materials Chemistry A 2 (2014) 16157-16164 ( abstract )
  86. Guandong Liu et al.,
    Defect induced sodium disorder and ionic conduction mechanism in Na1.82Mg1.09P2O7,
    Journal of Materials Chemistry A 2 (2014) 18353-18359 ( abstract )
  87. Roberta Poloni and Jihan Kim,
    Predicting low-k zeolite materials,
    Journal of Materials Chemistry C 2 (2014) 2298-2300 ( abstract )
  88. Ilker Demiroglu, Sergio Tosoni, Francesc Illas and Stefan T. Bromley,
    Bandgap engineering through nanoporosity,
    Nanoscale 6 (2014) 1181-1187 ( abstract )
  89. Jin-Wu Jiang,
    Phonon bandgap engineering of strained monolayer MoS2,
    Nanoscale 6 (2014) 8326-8333 ( abstract )
  90. Veronika Metlenko et al.,
    Do dislocations act as atomic autobahns for oxygen in the perovskite oxide SrTiO3? Nanoscale 6 (2014) 12864-12876 ( abstract )
  91. Ilker Demiroglu, Scott M. Woodley, Alexey A. Sokol and Stefan T. Bromley,
    From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface,
    Nanoscale 6 (2014) 14754-14765 ( abstract )
  92. Lina Yang, Nuo Yang, and Baowen Li,
    Extreme Low Thermal Conductivity in Nanoscale 3D Si Phononic Crystal with Spherical Pores,
    Nano Letters 14 (2014) 1734-1738 ( abstract )
  93. Jarvist M. Frost et al.,
    Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells,
    Nano Letters 14 (2014) 2584-2590 ( abstract )
  94. Francesco Roberto Massaro, Marco Bruno and Marco Rubbo,
    Surface structure, morphology and (110) twin of aragonite,
    CrystEngComm 16 (2014) 627-635 ( abstract )
  95. Francesco Roberto Massaro, Marco Bruno and Fabrizio Nestola,
    Configurational and energy study of the (100) and (110) surfaces of the MgAl2O4 spinel by means of quantum mechanical and empirical techniques,
    CrystEngComm 16 (2014) 9224-9235 ( abstract )
  96. Colby J. Dawson, Rebeca Sanchez-Smith, Peter Rez, Michael O'Keeffe, and Michael M. J. Treacy,
    Ab Initio Calculations of the Energy Dependence of Si-O-Si Angles in Silica and Ge-O-Ge Angles in Germania Crystalline Systems,
    Chemistry of Materials 26 (2014) 1523-1527 ( abstract )
  97. Christopher Eames, John M. Clark, Gwenaelle Rousse, Jean-Marie Tarascon, and M. Saiful Islam,
    Lithium Migration Pathways and van der Waals Effects in the LiFeSO4OH Battery Material,
    Chemistry of Materials 26 (2014) 3672-3678 ( abstract )
  98. Andrea Sanson,
    Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW2O8: Limits and Inconsistencies of the Tent and Rigid Unit Mode Models,
    Chemistry of Materials 26 (2014) 3716-3720 ( abstract )
  99. James A. Dawson, Derek C. Sinclair, John H. Harding, and Colin L. Freeman,
    A-Site Strain and Displacement in Ba1-xCaxTiO3 and Ba1-xSrxTiO3 and the Consequences for the Curie Temperature,
    Chemistry of Materials 26 (2014) 6104-6112 ( abstract )
  100. Rodolpho Mouta, Maria Aguida B. Melo, Eduardo M. Diniz, and Carlos William A. Paschoal,
    Concentration of Charge Carriers, Migration, and Stability in Li3OCl Solid Electrolytes,
    Chemistry of Materials 26 (2014) 7137-7144 ( abstract )
  101. Sebastian Metz, Johannes Kastner, Alexey A. Sokol, Thomas W. Keal, and Paul Sherwood,
    ChemShell - a modular software package for QM/MM simulations,
    Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (2014) 101-110 ( abstract )
  102. Panagiotis Grammatikopoulos, Cathal Cassidy, Vidyadhar Singh, Maria Benelmekki, Mukhles Sowwan,
    Coalescence behaviour of amorphous and crystalline tantalum nanoparticles: a molecular dynamics study,
    Journal of Materials Science 49 (2014) 3890-3897 ( abstract )
  103. Jun Kyu Lee et al.,
    An Aluminophosphate Molecular Sieve with 36 Crystallographically Distinct Tetrahedral Sites,
    Angewandte Chemie International Edition 53 (2014) 7480-7483 ( abstract )
  104. Michael W. Ammann et al.,
    Variation of thermal conductivity and heat flux at the Earth's core mantle boundary,
    Earth and Planetary Science Letters 390 (2014) 175-185 ( abstract )
  105. Mostafa Youssef, Roland J.-M. Pellenq, Bilge Yildiz,
    Docking 90Sr radionuclide in cement: An atomistic modeling study,
    Physics and Chemistry of the Earth 70-71 (2014) 39-44 ( abstract )
  106. Abdelmalek Hallil, Jean-Marc Raulot, Mohammed Cherkaoui,
    Atomistic simulations of Cu2O bulk and Cu/Cu2O interface properties by using a new interatomic potential,
    Computational Materials Science 81 (2014) 366–373 ( abstract )
  107. Jie Fu, Chong Zhang, Jijun Zhao,
    Gupta potential for alkaline earth metals: Calcium and strontium,
    Computational Materials Science 85 (2014) 142-146 ( abstract )
  108. K Gouriet, Ph Carrez and P Cordier,
    Modelling [100] and [010] screw dislocations in MgSiO3 perovskite based on the Peierls-Nabarro-Galerkin model,
    Modelling and Simulation in Materials Science and Engineering 22 (2014) 025020 ( abstract )
  109. G Broglia, G Ori, L Larcher and M Montorsi,
    Molecular dynamics simulation of amorphous HfO2 for resistive RAM applications,
    Modelling and Simulation in Materials Science and Engineering 22 (2014) 065006 ( abstract )
  110. Mohammad Khalkhali, Qingxia Liu and Hao Zhang,
    A comparison of different empirical potentials in ZnS,
    Modelling and Simulation in Materials Science and Engineering 22 (2014) 085014 ( abstract )
  111. M. Zaghrioui, I. Yamada, K. Shiro, H. Etani, T. Irifune,
    Raman study of ACu3Fe4O12 (A = Ca, Sr, Y and Eu),
    Solid State Sciences 27 (2014) 65-68 ( abstract )
  112. Ji-Young Roh, Yukio Sato, Yuichi Ikuhara,
    Atomic Structure of ZnO Σ13 [0001]/{13-40} Symmetric Tilt Grain Boundary,
    Journal of the American Ceramic Society 97 (2014) 617-621 ( abstract )
  113. Abhishek Tewari, Ulrich Aschauer andPaul Bowen,
    Atomistic Modeling of Effect of Mg on Oxygen Vacancy Diffusion in α-Alumina,
    Journal of the American Ceramic Society 97 (2014) 2596-2601 ( abstract )
  114. N.M. Ferreira et al.,
    Effects of transition metal additives on redox stability and high-temperature electrical conductivity of (Fe,Mg)3O4 spinels,
    Journal of the European Ceramic Society 34 (2014) 2339-2350 ( abstract )
  115. K. Bunney et al.,
    Effect of Lanthanum on the Crystal Growth of Barium Sulfate,
    Crystal Growth & Design 14 (2014) 1650-1658 ( abstract )
  116. Wenchang Xiao et al.,
    Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow,
    Crystal Growth & Design 14 (2014) 4166-4176 ( abstract )
  117. M.W.D. Cooper, S.C. Middleburgh, b, R.W. Grimes,
    Swelling due to the partition of soluble fission products between the grey phase and uranium dioxide,
    Progress in Nuclear Energy 72 (2014) 33-37 ( abstract )
  118. A. Jelea, R.J.-M. Pellenq, F. Ribeiro,
    An atomistic modeling of the xenon bubble behavior in the UO2 matrix,
    Journal of Nuclear Materials 444 (2014) 153-160 ( abstract )
  119. Henry R. Foxhall, Karl P. Travis, Scott L. Owens,
    Effect of plutonium doping on radiation damage in zirconolite: A computer simulation study,
    Journal of Nuclear Materials 444 (2014) 220-228 ( abstract )
  120. Yinbin Miao et al.,
    The evolution mechanism of the dislocation loops in irradiated lanthanum doped cerium oxide,
    Journal of Nuclear Materials 445 (2014) 209-217 ( abstract )
  121. Alexander E. Thompson, Bryce Meredig, Marius Stan, C. Wolverton,
    Interatomic potential for accurate phonons and defects in UO2,
    Journal of Nuclear Materials 446 (2014) 155-162 ( abstract )
  122. Yinbin Miao, Wei-Ying Chen, Aaron Oaks, Kun Mo, James F. Stubbins,
    The incorporation and migration of a single xenon atom in ceria,
    Journal of Nuclear Materials 449 (2014) 242-247 ( abstract )
  123. Huilong Yu, Daqiao Meng, He Huang, Gan Li,
    First results on oxygen self-diffusion in α-Pu2O3 investigated by molecular dynamics,
    Journal of Nuclear Materials 452 (2014) 6-9 ( abstract )
  124. Laurent Van Brutzel, Pierre Alvarez, Alain Chartier,
    Radiation resistance of (Ni,Fe)Cr2O4 spinels by molecular dynamics simulations,
    Nuclear Instruments and Methods in Physics Research Section B 326 (2014) 278-282 ( abstract )
  125. Preshit Dandekar andMichael F. Doherty,
    A mechanistic growth model for inorganic crystals: Solid-state interactions,
    AIChE Journal 60 (2014) 3707-3719 ( abstract )
  126. Vidyadhar Singh et al.,
    Assembly of tantalum porous films with graded oxidation profile from size-selected nanoparticles,
    Journal of Nanoparticle Research 16 (2014) 2373 ( abstract )
  127. I.A. Bryukhanov, A.A. Rybakov, V.L. Kovalev, A.V. Larin,
    Influence of carbonate species on elastic properties of NaX and NaKX zeolites,
    Microporous and Mesoporous Materials 195 (2014) 276-283 ( abstract )
  128. M.R. Gilbert,
    Site selectivity of dopant cations in Ca3(SiO4)Cl2,
    Journal of Physics and Chemistry of Solids 75 (2014) 1004-1009 ( abstract )
  129. Marcos V. dos S. Rezende,
    Pressure dependence of dielectric constant, elastic constants, and lattice parameters of the Y3(Ga,Al)5O12 host,
    Journal of Physics and Chemistry of Solids 75 (2014) 1113-11189 ( abstract )
  130. Yuxing Wang, Ashfia Huq, Wei Lai,
    Insight into lithium distribution in lithium-stuffed garnet oxides through neutron diffraction and atomistic simulation: Li7-xLa3Zr2-xTaxO12 (x = 0-2) series,
    Solid State Ionics 255 (2014) 39-49 ( abstract )
  131. Kouta Imaizumi, Kazuaki Toyoura, Atsutomo Nakamura, Katsuyuki Matsunaga,
    Stable sites and diffusion pathways of interstitial oxide ions in lanthanum germanate,
    Solid State Ionics 262 (2014) 512-516 ( abstract )
  132. M.W.D. Cooper, S.C. Middleburgh, R.W. Grimes,
    Vacancy mediated cation migration in uranium dioxide: The influence of cluster configuration,
    Solid State Ionics 266 (2014) 68-72 ( abstract )
  133. Mou Fang, Stephen P. Kelty, Xiangming He,
    Molecular dynamics simulations of lanthanum oxide surfaces,
    Ionics 20 (2014) 1111-1116 ( abstract )
  134. J.M. Solomon, V. Alexandrov, B. Sadigh, A. Navrotsky, M. Asta,
    Computational study of the energetics and defect clustering tendencies for Y- and La-doped UO2,
    Acta Materialia 78 (2014) 282-289 ( abstract )
  135. J. Timoshenko, A. Anspoks, A. Kalinko, A. Kuzmin,
    Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO,
    Acta Materialia 79 (2014) 194-202 ( abstract )
  136. Saurabh Kapoor et al.,
    Role of glass structure in defining the chemical dissolution behavior, bioactivity and antioxidant properties of zinc and strontium co-doped alkali-free phosphosilicate glasses,
    Acta Biomaterialia 10 (2014) 3264-3278 ( abstract )
  137. G. Hrkac et al.,
    Modeling of Nd-Oxide Grain Boundary Phases in Nd-Fe-B Sintered Magnets,
    JOM 66 (2014) 1138-1143 ( abstract )
  138. G. Hrkac et al.,
    Impact of different Nd-rich crystal-phases on the coercivity of Nd-Fe-B grain ensembles,
    Scripta Materialia 70 (2014) 35–38 ( abstract )
  139. Shin-Pon Ju, Hsin-Hong Huang, Jacob Chih-Ching Huang,
    Predicted atomic arrangement of Mg67Zn28Ca5 and Ca50Zn30Mg20 bulk metallic glasses by atomic simulation,
    Journal of Non-Crystalline Solids 388 (2014) 23-31 ( abstract )
  140. Maha Rai, Gavin Mountjoy,
    Molecular dynamics modelling of the structure of barium silicate glasses BaO-SiO2,
    Journal of Non-Crystalline Solids 401 (2014) 159-163 ( abstract )
  141. Wolfgang Korner, Christian Elsasser,
    Density-functional theory study of stability and subgap states of crystalline and amorphous Zn-Sn-O,
    Thin Solid Films 555 (2014) 81-86 ( abstract )
  142. D. Munoz Ramo, A. Chroneos, 1, M.J.D. Rushton, P.D. Bristowe,
    Effect of trivalent dopants on local coordination and electronic structure in crystalline and amorphous ZnO,
    Thin Solid Films 555 (2014) 117-121 ( abstract )
  143. Keith T. Butler, Aron Walsh,
    Ultra-thin oxide films for band engineering: design principles and numerical experiments,
    Thin Solid Films 559 (2014) 64-68 ( abstract )
  144. S. Ivascu, A.S. Gruia, N.M. Avram,
    Crystal field effects on interionic distance in cubic MgO crystal doped with Fe2+ ions,
    Physica B: Condensed Matter 450 (2014) 146-150 ( abstract )
  145. Masoud Bezi Javan,
    Fullerene-like Si60C60 nanocage: Hydrogen storage capacity,
    Current Applied Physics 14 (2014) 484-490 ( abstract )
  146. J. M. Larkin, J. E. Turney, A. D. Massicotte, C. H. Amon, A. J. H. McGaughey,
    Comparison and Evaluation of Spectral Energy Methods for Predicting Phonon Properties,
    Journal of Computational and Theoretical Nanoscience 11 (2014) 249-256 ( abstract )
  147. Daniel E. E. Deacon-Smith, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol and Scott M. Woodley,
    Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces,
    Advanced Materials 26 (2014) 7252-7256 ( abstract )
  148. Ricardo D. S. Santos and Marcos V. dos S. Rezende,
    Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite,
    Advances in Condensed Matter Physics (2014) 609024 ( abstract )
  149. Liming Xiong, Xiang Chen, Ning Zhang, David L. McDowell, Youping Chen,
    Prediction of phonon properties of 1D polyatomic systems using concurrent atomistic-continuum simulation,
    Archive of Applied Mechanics 84 (2014) 1665-1675 ( abstract )
  150. Erika J. Palin et al.,
    Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods,
    International Journal of Quantum Chemistry 114 (2014) 1257-1286 ( abstract )
  151. Panagiotis Grammatikopoulos et al.,
    Coalescence-induced crystallisation wave in Pd nanoparticles,
    Scientific Reports 4 (2014) 5779 ( abstract )
  152. Gregory J. Finkelstein et al.,
    Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling,
    American Mineralogist 99 (2014) 35-43 ( abstract )
  153. William D. Carlson, Julian D. Gale and Kate Wright,
    Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation,
    American Mineralogist 99 (2014) 1022-1034 ( abstract )
  154. Kyle T. Ashley, William D. Carlson, Richard D. Law and Robert J. Tracy,
    Ti resetting in quartz during dynamic recrystallization: Mechanisms and significance,
    American Mineralogist 99 (2014) 2025-2030 ( abstract )
  155. V. S. Urusov, A. E. Grechanovsky, N. N. Eremin,
    Molecular dynamics study of self-radiation damage in Gd2Zr2O7 and Gd2Ti2O7 pyrochlores,
    Doklady Physics 59 (2014) 263-266 ( abstract )
  156. V. B. Dudnikova, V. S. Urusov, E. V. Zharikov,
    Cluster centers in forsterite laser crystals Mg2SiO4 : Cr and Mg2SiO4 : Cr : Li,
    Physics of the Solid State 56 (2014) 1379-1390 ( abstract )
  157. V. B. Dudnikova, V. S. Urusov,
    Simulation of forsterite protonation by the interatomic potential method,
    Geochemistry International 52 (2014) 261-270 ( abstract )
  158. Inoka H. Widanagamage, Edwin A. Schauble, Howie D. Scher, Elizabeth M. Griffith,
    Stable strontium isotope fractionation in synthetic barite,
    Geochimica et Cosmochimica Acta 147 (2014) 58-75 ( abstract )
  159. A. Tokarev, D.G. Bessarabov,
    Modeling of bimetallic Pt-based electrocatalyst on extended-surface support for advanced hydrogen compression and separation,
    International Journal of Hydrogen Energy 39 (2014) 7805-7810 ( abstract )
  160. Mou Fang, Stephen P. Kelty, Xiangming He,
    Molecular dynamics simulations of La2O3 thin films on SiO2,
    Journal of Energy Chemistry 23 (2014) 282-286 ( abstract )
  161. Jia Fu et al.,
    A molecular based kinetic study on the thermal decomposition of poly-α-methyl styrene,
    Polymer Degradation and Stability 110 (2014) 415-421 ( abstract )
  162. Hongsuk Lee, Vikas Tomar,
    Understanding the influence of grain boundary thickness variation on the mechanical strength of a nickel-doped tungsten grain boundary,
    International Journal of Plasticity 53 (2014) 135-147 ( abstract )
  163. Xiao Hong-Xing and Long Chong-Sheng,
    A modified equation of state for Xe at high pressures by molecular dynamics simulation,
    Chinese Physics B 23 (2014) 020502 ( abstract )
  164. Oliver Martinez-Anaya, Jesus Garcia-Valdes, Pablo de la Mora and Gustavo Tavizon,
    Synthesis and Crystal Structure of Oxygen-deficient Bilayer Ruthenate Sr3Ru2O7-δ,
    Australian Journal of Chemistry 67 (2014) 777-783 ( abstract )
  165. Changru Ma, Simone Piccinin and Stefano Fabris,
    Rigid- and Polarizable-ion Potentials for Modeling Ru-polyoxometalate Catalysts for Water Oxidation,
    Acta Chimica Slovenica 61 (2014) 302-307 ( article )
  166. Ibrahim Dauda Muhammad, Mokhtar Awang,
    Modelling the Interatomic Potential of Cubic Zirconia,
    Applied Mechanics and Materials 446-447 (2014) 151-157 ( abstract )
  167. Chao Yin, Fei Ye, Chun Yu Yin, Ding Rong Ou, Toshiyuki Mori,
    An Assessment of Interatomic Potentials for Yittria-Stablized Zirconia,
    Appli1ed Mechanics and Materials 492 (2014) 239-247 ( abstract )
  168. Ibrahim Dauda Muhammad, Mokhtar Awang, Othman Mamat,
    Modelling the Elastic Constants of Cubic Zirconia Using Molecular Dynamics Simulations,
    Advanced Materials Research 845 (2014) 387-391 ( abstract )
  169. B. L. Deng, X. F. Tian, J. Zhai, Y. F. Hu,
    Effect of fission Xe on diffusion of oxygen and uranium in UO2: a molecular dynamics study,
    Indian Journal of Physics 88 (2014) 1183-1189 ( abstract )
  170. Emre Guler, Melek Guler,
    Phase transition and elasticity of gallium arsenide under pressure,
    Materials Research 17 (2014) 1268-1272 ( abstract )
  171. Melek Guler, Emre Guler,
    High pressure phase transition and elastic behavior of europium oxide,
    Journal of Optoelectronics and Advanced Materials 16 (2014) 1322-1327 ( abstract )
  172. mre Guler, Melek Guler,
    High Pressure Elastic Properties of Wurtzite Aluminum Nitrate,
    Chinese Journal of Physics 52 (2014) 1625-1635 ( abstract )

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