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 - 2016

  1. Alistair R. Overy et al.,
    Design of crystal-like aperiodic solids with selective disorder-phonon coupling,
    Nature Communications 7 (2016) 10445 ( abstract )
  2. Bin Feng et al.,
    Atomically ordered solute segregation behaviour in an oxide grain boundary,
    Nature Communications 7 (2016) 11079 ( abstract )
  3. Kiarash Gordiz and Asegun Henry,
    Interface conductance modal analysis of lattice matched InGaAs/InP,
    Applied Physics Letters 108 (2016) 181606 ( abstract )
  4. Wei Lv and Asegun Henry,
    Phonon transport in amorphous carbon using Green-Kubo modal analysis,
    Applied Physics Letters 108 (2016) 181905 ( abstract )
  5. Hossein Honarvar, Lina Yang and Mahmoud I. Hussein,
    Thermal transport size effects in silicon membranes featuring nanopillars as local resonators,
    Applied Physics Letters 108 (2016) 263101 ( abstract )
  6. Jin-Wu Jiang,
    Strain engineering for mechanical properties in graphene nanoribbons revisited: The warping edge effect,
    Journal of Applied Physics 119 (2016) 234301 ( abstract )
  7. Hamid Reza Seyf and Asegun Henry,
    A method for distinguishing between propagons, diffusions, and locons,
    Journal of Applied Physics 120 (2016) 025101 ( abstract )
  8. Jing Li, Evelyne Lampin, Christophe Delerue, and Yann-Michel Niquet,
    Theoretical investigation of the phonon-limited carrier mobility in (001) Si films,
    Journal of Applied Physics 120 (2016) 174301 ( abstract )
  9. Yulou Ouyang, Yuee Xie, Zhongwei Zhang, Qing Peng, and Yuanping Chen,
    Very high thermoelectric figure of merit found in hybrid transition-metal-dichalcogenides,
    Journal of Applied Physics 120 (2016) 235109 ( abstract )
  10. Stefan Hartnauer et al.,
    Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping,
    APL Materials 4 (2016) 070701 ( abstract )
  11. Martin T Dove and Hong Fang,
    Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation,
    Reports on Progress in Physics 79 (2016) 066503 ( abstract )
  12. Zhongwei Zhang, Yuee Xie, Qing Peng & Yuanping Chen,
    A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 hybrid nanoribbons,
    Scientific Reports 6 (2016) 21639 ( abstract )
  13. Cheng Shao & Hua Bao,
    Thermal transport in bismuth telluride quintuple layer: mode-resolved phonon properties and substrate effects,
    Scientific Reports 6 (2016) 27492 ( abstract )
  14. Wei Lv & Asegun Henry,
    Examining the Validity of the Phonon Gas Model in Amorphous Materials,
    Scientific Reports 6 (2016) 37675 ( abstract )
  15. X.-Y. Liu et al.,
    Molecular Dynamics Simulation of Thermal Transport in UO2 Containing Uranium, Oxygen, and Fission-product Defects,
    Physical Review Applied 6 (2016) 044015 ( abstract )
  16. Zhun-Yong Ong, Gang Zhang, and Yong-Wei Zhang,
    Controlling the thermal conductance of graphene/h-BN lateral interface with strain and structure engineering,
    Physical Review B 93 (2016) 075406 ( abstract )
  17. Hossein Honarvar and Mahmoud I. Hussein,
    Spectral energy analysis of locally resonant nanophononic metamaterials by molecular simulations,
    Physical Review B 93 (2016) 081412 ( abstract )
  18. Carlos da Silva, Fernan Saiz, David A. Romero, and Cristina H. Amon,
    Coherent phonon transport in short-period two-dimensional superlattices of graphene and boron nitride,
    Physical Review B 93 (2016) 125427 ( abstract )
  19. Clovis Caetano, Keith T. Butler, and Aron Walsh,
    Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions,
    Physical Review B 93 (2016) 144205 ( abstract )
  20. Dengke Ma et al.,
    Nano-cross-junction effect on phonon transport in silicon nanowire cages4,
    Physical Review B 94 (2016) 165434 ( abstract )
  21. Pavel E. Dolgirev, Ivan A. Kruglov and Artem R. Oganov,
    Machine learning scheme for fast extraction of chemically interpretable interatomic potentials,
    AIP Advances 6 (2016) 085318 ( abstract )
  22. Stevin S. Pramana et al.,
    Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO4.25,
    Journal of the American Chemical Society 138 (2016) 1273-1279 ( abstract )
  23. Qiang Zhu et al.,
    Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles",
    Journal of the American Chemical Society 138 (2016) 4881-4889 ( abstract )
  24. Koki Muraoka, Watcharop Chaikittisilp, and Tatsuya Okubo,
    Energy Analysis of Aluminosilicate Zeolites with Comprehensive Ranges of Framework Topologies, Chemical Compositions, and Aluminum Distributions,
    Journal of the American Chemical Society 138 (2016) 6184-6193 ( abstract )
  25. Paula Gomez-Alvarez, Said Hamad, Maciej Haranczyk, A. Rabdel Ruiz-Salvador and Sofia Calero,
    Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts,
    Dalton Transactions 45 (2016) 216-225 ( abstract )
  26. Min Gao, Alston J. Misquitta, Leila H. N. Rimmer and Martin T. Dove,
    Molecular dynamics simulation study of various zeolitic imidazolate framework structures,
    Dalton Transactions 45 (2016) 4289-4302 ( abstract )
  27. Anna Powers et al.,
    Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates,
    Journal of Physical Chemistry Letters 7 (2016) 308-313 ( abstract )
  28. Anna L. Gould, Kevin Rossi, C. Richard A. Catlow, Francesca Baletto, and Andrew J. Logsdail,
    Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design,
    Journal of Physical Chemistry Letters 7 (2016) 4414-4419 ( abstract )
  29. Xin Qian, Xiaokun Gu, Mildred S. Dresselhaus, and Ronggui Yang,
    Anisotropic Tuning of Graphite Thermal Conductivity by Lithium Intercalation,
    Journal of Physical Chemistry Letters 7 (2016) 4744-4750 ( abstract )
  30. Xiaoyan Yang, Shuaibo Liu, Fengqi Lu, Jungu Xu, and Xiaojun Kuang,
    Acceptor Doping and Oxygen Vacancy Migration in Layered Perovskite NdBaInO4-Based Mixed Conductors,
    Journal of Physical Chemistry C 120 (2016) 6416-6426 ( abstract )
  31. Jessica K. Bristow et al.,
    Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66,
    Journal of Physical Chemistry C 120 (2016) 9276-9281 ( abstract )
  32. Petr Klein et al.,
    Local Structure of Cationic Sites in Dehydrated Zeolites Inferred from 27Al Magic-Angle Spinning NMR and Density Functional Theory Calculations. A Study on Li-, Na-, and K-Chabazite,
    Journal of Physical Chemistry C 120 (2016) 14216-14225 ( abstract )
  33. Anne Myers Kelley,
    Comparison of three empirical force fields for phonon calculations in CdSe quantum dots,
    Journal of Chemical Physics 144 (2016) 214702 ( abstract )
  34. Jiho Shin et al.,
    Targeted Synthesis of Two Super-Complex Zeolites with Embedded Isoreticular Structures,
    Angewandte Chemie International Edition 55 (2016) 4928-4932 ( abstract )
  35. Juna Bae, Jung Cho, Jeong Hwan Lee, Sung Man Seo and Suk Bong Hong,
    EU-12: A Small-Pore, High-Silica Zeolite Containing Sinusoidal Eight-Ring Channels,
    Angewandte Chemie International Edition 55 (2016) 7369-7373 ( abstract )
  36. Mohammad Sedghi, Mohammad Piri, and Lamia Goual,
    Atomistic Molecular Dynamics Simulations of Crude Oil/Brine Displacement in Calcite Mesopores,
    Langmuir 32 (2016) 3375-3384 ( abstract )
  37. Dongshuai Hou, Dengke Li, Tiejun Zhao, and Zongjin Li,
    Confined Water Dissociation in Disordered Silicate Nanometer-Channels at Elevated Temperatures: Mechanism, Dynamics and Impact on Substrates,
    Langmuir 32 (2016) 4153-4168 ( abstract )
  38. R. Mouta, E. M. Diniz and C. W. A. Paschoal,
    Li+ interstitials as the charge carriers in superionic lithium-rich anti-perovskites,
    Journal of Materials Chemistry A 4 (2016) 1586-1590 ( abstract )
  39. Cristina Tealdi, Jennifer Heath and M. Saiful Islam,
    Feeling the strain: enhancing ionic transport in olivine phosphate cathodes for Li- and Na-ion batteries through strain effects,
    Journal of Materials Chemistry A 4 (2016) 6998-7004 ( abstract )
  40. Davide Presti et al.,
    Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations,
    Physical Chemistry Chemical Physics 18 (2016) 2164-2174 ( abstract )
  41. Mudit Dixit et al.,
    Thermodynamic and kinetic studies of LiNi0.5Co0.2Mn0.3O2 as a positive electrode material for Li-ion batteries using first principles,
    Physical Chemistry Chemical Physics 18 (2016) 6799-6812 ( abstract )
  42. Tetiana Lemishko et al.,
    An INS study of entrapped organic cations within the micropores of zeolite RTH,
    Physical Chemistry Chemical Physics 18 (2016) 17244-17252 ( abstract )
  43. Christine E. A. Kirschhock et al.,
    Intrusion-extrusion spring performance of -COK-14 zeolite enhanced by structural changes,
    Physical Chemistry Chemical Physics 18 (2016) 18795-18801 ( abstract )
  44. Urko Petralanda and I. Etxebarria,
    A unified description of the double perovskite family Sr2MWO6 within a rigid ion model,
    Physical Chemistry Chemical Physics 18 (2016) 26033-26039 ( abstract )
  45. Adam J. McSloy, Paul F. Kelly, Peter R. Slater and Pooja M. Panchmatia,
    A computational study of doped olivine structured Cd2GeO4: local defect trapping of interstitial oxide ions,
    Physical Chemistry Chemical Physics 18 (2016) 26284-26290 ( abstract )
  46. Andrew J. Logsdail et al.,
    Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces,
    Physical Chemistry Chemical Physics 18 (2016) 28648-28660 ( abstract )
  47. Jessica K. Bristow, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh and Julian D. Gale,
    A general forcefield for accurate phonon properties of metal–organic frameworks,
    Physical Chemistry Chemical Physics 18 (2016) 29316-29329 ( abstract )
  48. Chiara Ferrara, Christopher Eames, M. Saiful Islam and Cristina Tealdi,
    Lattice strain effects on doping, hydration and proton transport in scheelite-type electrolytes for solid oxide fuel cells,
    Physical Chemistry Chemical Physics 18 (2016) 29330-29336 ( abstract )
  49. Michael A. Parkes et al.,
    The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study,
    Physical Chemistry Chemical Physics 18 (2016) 31277-31285 ( abstract )
  50. Hanna L. B. Bostrom, Joshua A. Hill and Andrew L. Goodwin,
    Columnar shifts as symmetry-breaking degrees of freedom in molecular perovskites,
    Physical Chemistry Chemical Physics 18 (2016) 31881-31894 ( abstract )
  51. Joshua C. Treacher, Stephen M. Wood, M. Saiful Islam and Emma Kendrick,
    Na2CoSiO4 as a cathode material for sodium-ion batteries: structure, electrochemistry and diffusion pathways,
    Physical Chemistry Chemical Physics 18 (2016) 32744-32752 ( abstract )
  52. Luiz Felipe C. Pereira, Bohayra Mortazavi, Meysam Makaremi and Timon Rabczuk,
    Anisotropic thermal conductivity and mechanical properties of phagraphene: a molecular dynamics study,
    RSC Advances 6 (2016) 57773-57779 ( abstract )
  53. Jaeyun Moon and Austin J. Minnich,
    Sub-amorphous thermal conductivity in amorphous heterogeneous nanocomposites,
    RSC Advances 6 (2016) 105154-105160 ( abstract )
  54. Po-Yu Yang, Shin-Pon Ju, Zhu-Min Lai, Jin-Yuan Hsieh and Jenn-Sen Lin,
    The mechanical properties and thermal stability of ultrathin germanium nanowires,
    RSC Advances 6 (2016) 105713-105722 ( abstract )
  55. Damian Trzybinski et al.,
    Structure, formation, thermodynamics and interactions in 9-carboxy-10-methylacridinium-based molecular systems,
    New Journal of Chemistry 40 (2016) 7359-7372 ( abstract )
  56. Ben W. Boal et al.,
    Synthesis of Germanosilicate Molecular Sieves from Mono- and Di-Quaternary Ammonium OSDAs Constructed from Benzyl Imidazolium Derivatives: Stabilization of Large Micropore Volumes Including New Molecular Sieve CIT-13,
    Chemistry of Materials 28 (2016) 2158-2164 ( abstract )
  57. Felicity H. Taylor, John Buckeridge, and C. Richard A. Catlow,
    Defects and Oxide Ion Migration in the Solid Oxide Fuel Cell Cathode Material LaFeO3,
    Chemistry of Materials 28 (2016) 8210-8220 ( abstract )
  58. Sye Hoe Keoh et al.,
    Factors Governing the Formation of Hierarchically and Sequentially Intergrown MFI Zeolites by Using Simple Diquaternary Ammonium Structure-Directing Agents,
    Chemistry of Materials 28 (2016) 8997-9007 ( abstract )
  59. Shipra Chauhan et al.,
    Design of Low Pt Concentration Electrocatalyst Surfaces with High Oxygen Reduction Reaction Activity Promoted by Formation of a Heterogeneous Interface between Pt and CeOx Nanowire,
    ACS Appl. Mater. Interfaces 8 (2016) 9059-9070 ( abstract )
  60. Aleksey A. Yaremchenko et al.,
    Rare-Earth-Substituted Strontium Titanate: Insight into Local Oxygen-Rich Structures and Redox Kinetics,
    Inorganic Chemistry 55 (2016) 4836-4849 ( abstract )
  61. Damien E. Coupry, Matthew A. Addicoat, and Thomas Heine,
    Extension of the Universal Force Field for Metal–Organic Frameworks,
    Journal of Chemical Theory and Computation 12 (2016) 5215-5225 ( abstract )
  62. Sudhir Kumar et al.,
    Efficient Blue Electroluminescence Using Quantum-Confined Two-Dimensional Perovskites,
    ACS Nano 10 (2016) 9720-9729 ( abstract )
  63. Jingui Yu, Mingchao Wang, and Shangchao Lin,
    Probing the Soft and Nanoductile Mechanical Nature of Single and Polycrystalline Organic–Inorganic Hybrid Perovskites for Flexible Functional Devices,
    ACS Nano 10 (2016) 11044-11057 ( abstract )
  64. Shin Kiyohara, Hiromi Oda, Tomohiro Miyata and Teruyasu Mizoguchi,
    Prediction of interface structures and energies via virtual screening,
    Science Advances 2 (2016) e1600746 ( abstract )
  65. Andrey Tokarev, and Dmitri Bessarabov,
    Influence of Annealing on Pt Electrocatalyst: Theoretical Approach to Estimate CO Tolerance,
    International Journal of Electrochemcal Science 11 (2016) 4198-4204 ( abstract )
  66. T. A. Engstrom, N. C. Yoder, and V. H. Crespi,
    Crystal chemistry of three-component white dwarfs and neutron star crusts: phase stability, phase stratification, and physical properties,
    Astrophysical Journal 818 (2016) 183 ( abstract )
  67. Jin-Wu Jiang, Bing-Shen Wang and Harold S Park,
    Interlayer breathing and shear modes in few-layer black phosphorus,
    Journal of Physics: Condensed Matter 28 (2016) 165401 ( abstract )
  68. David Munoz Ramo and Paul D Bristowe,
    Impact of amorphization on the electronic properties of Zn-Ir-O systems,
    Journal of Physics: Condensed Matter 28 (2016) 345502 ( abstract )
  69. Maria Malamatari et al.,
    Preparation of theophylline inhalable microcomposite particles by wet milling and spray drying: The influence of mannitol as a co-milling agent,
    International Journal of Pharmaceutics 514 (2016) 200-211 ( abstract )
  70. Takuji Oda, William J. Weber, c, Hisashi Tanigawa,
    Two-body potential model based on cosine series expansion for ionic materials,
    Computational Materials Science 111 (2016) 54-63 ( abstract )
  71. J. Francisco Gomez-Garcia, J.M. Ramirez-de-Arellano, Enrique Ruiz-Trejo, Gustavo Tavizon, Pablo de la Mora,
    On the mechanism of electrical conductivity in Ce1/3NbO3,
    Computational Materials Science 111 (2016) 101-106 ( abstract )
  72. Xiaojie Li, Jie Fu, Ying Qin, Shengzhi Hao, Jijun Zhao,
    Gupta potentials for five HCP rare earth metals,
    Computational Materials Science 112 (2016) 75-79 ( abstract )
  73. Paolo Nicolini, Tomas Polcar,
    A comparison of empirical potentials for sliding simulations of MoS2,
    Computational Materials Science 115 (2016) 158-169 ( abstract )
  74. Zuyuan Wang, Xiulin Ruan,
    Phonon spectral energy density analysis of solids: The k point reduction in the first Brillouin zone of FCC crystals and a case study on solid argon,
    Computational Materials Science 121 (2016) 97-105 ( abstract )
  75. A. Chernatynskiy et al.,
    Elastic and thermal properties of hexagonal perovskites,
    Computational Materials Science 122 (2016) 139-145 ( abstract )
  76. D V Sampaio, J C A Santos, M V dos S Rezende, M E G Valerio and R S Silva,
    Influence of calcium substitution on defect disorder in barium titanate by atomistic simulation,
    Modelling and Simulation in Materials Science and Engineering 24 (2016) 015001 ( abstract )
  77. Shirley Mejia and Bibian Hoyos,
    Changes in the elastic moduli of C-S-H due to presence of interlaminar cations,
    Modelling and Simulation in Materials Science and Engineering 24 (2016) 035018 ( abstract )
  78. Wei Sun and Jincheng Du,
    Structure, energetics, and electronic properties of stacking fault defects in ilmenite-structured ZnTiO3,
    Modelling and Simulation in Materials Science and Engineering 24 (2016) 065015 ( abstract )
  79. Ali Kandemir, Haluk Yapicioglu, Alper Kinaci, Tahir Cagin and Cem Sevik,
    Thermal transport properties of MoS2 and MoSe2 monolayers,
    Nanotechnology 27 (2016) 055703 ( abstract )
  80. Shiqian Hu, Meng An, Nuo Yang and Baowen Li,
    Manipulating the temperature dependence of the thermal conductivity of graphene phononic crystal,
    Nanotechnology 27 (2016) 265702 ( abstract )
  81. Sudhir K. Sahoo andNisanth N. Nair,
    CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters,
    Journal of Computational Chemistry 37 (2016) 1657-1667 ( abstract )
  82. Rouzbeh Shahsavari, Lei Tao, Lu Chen,
    Structure, Energetics, and Impact of Screw Dislocations in Tricalcium Silicates,
    Journal of the American Ceramic Society 99 (2016) 2512-2520 ( abstract )
  83. Rebeca Sola-Llano et al.,
    Formation of a Nonlinear Optical Host–Guest Hybrid Material by Tight Confinement of LDS 722 into Aluminophosphate 1D Nanochannels,
    Chemistry - A European Journal 22 (2016) 15700=15711 ( abstract )
  84. Xin Liu et al.,
    Thermodynamics of mixing in an isostructural solid solution: Simulation methodologies and application to the rutile-cassiterite system,
    American Mineralogist 101 (2016) 1197-1206 ( abstract )
  85. Matthias Gottschalk,
    Beyond the Margules equation: a universal thermodynamic equation for solid solutions including coupled substitution, long- and short-range order,
    European Journal of Mineralogy 28 (2016) 219-244 ( abstract )
  86. B. Al Hasni et al.,
    Molecular dynamics modelling of sodium and calcium metaphosphate glasses for biomaterial applications,
    European Journal of Glass Science and Technology Part B 57 (2016) 245-253 ( abstract )
  87. A. J. Jeffery, R. Gertisser, R. A. Jackson, B. O'Driscoll, A. Kronz,
    On the compositional variability of dalyite, K2ZrSi6O15: a new occurrence from Terceira, Azores,
    Mineralogical Magazine 80 (2016) 547-565 ( abstract )
  88. Trang T. Nguyen, Thao T. Nguyen, Giang T. Nguyen, Vinh V. Le,
    Effect of the Si content on structure and mechanical properties in Al1-xSixN materials,
    Vacuum 129 (2016) 1-8 ( abstract )
  89. T. D. Vu et al.,
    Crystal structure and ion conducting properties of La5NbMo2O16,
    Journal of Solid State Chemistry 237 (2016) 411-416 ( abstract )
  90. Marcos V dos S. Rezende et al.,
    Atomistic simulation and XAS investigation of Mn induced defects in Bi12TiO20,
    Journal of Solid State Chemistry 238 (2016) 210-216 ( abstract )
  91. Youssef Ben Smida et al.,
    Synthesis, crystal structure, electrical properties, and sodium transport pathways of the new arsenate Na4Co7(AsO4)6,
    Journal of Solid State Chemistry 239 (2016) 8-16 ( abstract )
  92. J.B. Amaral et al.,
    Doping effect on the structural properties of Cu1-x(Ni, Zn, Al and Fe)xO samples (0<x<0.10): An experimental and computational study,
    Journal of Solid State Chemistry 241 (2016) 26-29 ( abstract )
  93. Y.A. Zulueta et al.,
    Consequences of Ca multisite occupation for the conducting properties of BaTiO3,
    Journal of Solid State Chemistry 243 (2016) 77-82 ( abstract )
  94. Amr H.H. Ramadan, Roger A. De Souza,
    Atomistic simulations of symmetrical low-angle [100] (01l) tilt boundaries in SrTiO3,
    Acta Materialia 118 (2016) 286-295 ( abstract )
  95. M Guler and E Guler,
    Elastic and related properties of Si under hydrostatic pressure calculated using modified embedded atom method,
    Materials Research Express 3 (2016) 075901 ( abstract )
  96. Kenny Jolley, Roger Smith,
    Iron phosphate glasses: Structure determination and radiation tolerance,
    Nuclear Instruments and Methods in Physics Research Section B 374 (2016) 8-13 ( abstract )
  97. Jorge Gulin-Gonzalez et al.,
    A lattice dynamics study of ZK-4 microporous material under different temperature and pressure conditions,
    Microporous and Mesoporous Materials 226 (2016) 191-200 ( abstract )
  98. Kenny Jolley, Roger Smith,
    Radiation tolerance of iron phosphate: A study of amorphous and crystalline structures,
    Journal of Nuclear Materials 479 (2016) 347-356 ( abstract )
  99. David Dubbeldam, Sofia Calero, Donald E. Ellis & Randall Q. Snurr,
    RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials,
    Molecular Simulation 42 (2016) 81-101 ( abstract )
  100. Leonid A. Chernozatonskii, Anastasiya A. Artyukh, Victor A. Demin & Eugene A. Katz,
    Bucky-corn: van der Waals composite of carbon nanotube coated by fullerenes,
    Molecular Physics 114 (2016) 92-101 ( abstract )
  101. Yang Xiaojing, Ding Shihua & Liu Xiobing,
    The dielectric relaxor behaviour of BaTiO3 based ceramics doped with Bi and Mn,
    Ferroelectrics 499 (2016) 115-122 ( abstract )
  102. David C. Miller, Mauricio Terrones, Humberto Terrones,
    Mechanical properties of hypothetical graphene foams: Giant Schwarzites,
    Carbon 96 (2016) 1191-1199 ( abstract )
  103. Bohayra Mortazavi, Obaidur Rahaman, Timon Rabczuk, Luiz Felipe C. Pereira,
    Thermal conductivity and mechanical properties of nitrogenated holey graphene,
    Carbon 106 (2016) 1-8 ( abstract )
  104. German Sastre,
    Confinement effects in methanol to olefins catalysed by zeolites: A computational review,
    Frontiers of Chemical Science and Engineering 10 (2016) 76-89 ( abstract )
  105. Marcello Merli, Costanza Bonadiman, Valeria Diella, Alessandro Pavese,
    Lower mantle hydrogen partitioning between periclase and perovskite: A quantum chemical modelling,
    Geochimica et Cosmochimica Acta 173 (2016) 304-318 ( abstract )
  106. Marco Agostino Deriu, Laura Madalina Popescu, Maria Francesca Ottaviani, Andrea Danani, Roxana Mioara Piticescu,
    Iron oxide/PAMAM nanostructured hybrids: combined computational and experimental studies,
    Journal of Materials Science 51 (2016) 1996-2007 ( abstract )
  107. Mun-Hyok Ri, Chol-Jun Yu, Yong-Man Jang, Song-Un Kim,
    Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection,
    Journal of Materials Science 51 (2016) 3125-3135 ( abstract )
  108. N. N. Eremin, A. E. Grechanovsky, E. I. Marchenko,
    Atomistic and Ab initio modeling of CaAl2O4 high-pressure polymorphs under Earth's mantle conditions,
    Crystallography Reports 61 (2016) 432-442 ( abstract )
  109. Marta E. Martinez-Armero et al.,
    ITQ-39 zeolite, an efficient catalyst for the conversion of low value naphtha fractions into diesel fuel: The role of pore size on molecular diffusion and reactivity,
    Journal of Catalysis 333 (2016) 127-138 ( abstract )
  110. Susumu Fujii, Masato Yoshiya,
    Manipulating Thermal Conductivity by Interfacial Modification of Misfit-Layered Cobaltites Ca3Co4O9,
    Journal of Electronic Materials 45 (2016) 1217-1226 ( abstract )
  111. Ricardo D.S. Santos, Marcos V. dos S. Rezende,
    Eu doping and reduction into barium orthophosphates,
    Optical Materials 58 (2016) 136-141 ( abstract )
  112. Woong Kee Kim, Ji Hoon Shim, Massoud Kaviany,
    UO2 bicrystal phonon grain-boundary resistance by molecular dynamics and predictive models,
    International Journal of Heat and Mass Transfer 100 (2016) 243-249 ( abstract )
  113. Feng He, Wenzhi Wu, Yaguo Wang,
    Direct measurement of coherent thermal phonons in Bi2Te3/Sb2Te3 superlattice,
    Applied Physics A 122 (2016) 777 ( abstract )
  114. Shin Kiyohara, Hiromi Oda, Koji Tsuda and Teruyasu Mizoguchi,
    Acceleration of stable interface structure searching using a kriging approach,
    Japanese Journal of Applied Physics 55 (2016) 045502 ( abstract )
  115. L. Liu, J. Guo,
    Thermal Transport in Single-Layer MoS2 and Black Phosphorus Transistors,
    IEEE Transactions on Electron Devices 63 (2016) 1189-1194 ( abstract )
  116. Umberto Terranova, Nora H. de Leeuw,
    A force field for mackinawite surface simulations in an aqueous environment,
    Theoretical Chemistry Accounts 135 (2016) 46 ( abstract )
  117. Michal Wera, Piotr Storoniak, Damian Trzybinski, Beata Zadykowicz,
    Intermolecular interactions in multi-component crystals of acridinone/thioacridinone derivatives: Structural and energetics investigations,
    Journal of Molecular Structure 1125 (2016) 36-46 ( abstract )
  118. Janis Timoshenko, Andris Anspoks, Aleksandr Kalinko and Alexei Kuzmin,
    Local structure of copper nitride revealed by EXAFS spectroscopy and a reverse Monte Carlo/evolutionary algorithm approach,
    Physica Scripta 91 (2016) 054003 ( abstract )
  119. Inga Jonane, Janis Timoshenko and Alexei Kuzmin,
    Atomistic simulations of the Fe K-edge EXAFS in FeF3 using molecular dynamics and reverse Monte Carlo methods,
    Physica Scripta 91 (2016) 104001 ( abstract )
  120. Aleksandr Kalinko, Matthias Bauer, Janis Timoshenko and Alexei Kuzmin,
    Molecular dynamics and reverse Monte Carlo modeling of scheelite-type AWO4 (A = Ca, Sr, Ba) W L3-edge EXAFS spectra,
    Physica Scripta 91 (2016) 114001 ( abstract )
  121. G. Anand, R. Goodall, Colin L. Freeman,
    Role of configurational entropy in body-centred cubic or face-centred cubic phase formation in high entropy alloys,
    Scripta Materialia 124 (2016) 90-94 ( abstract )
  122. Alexei Kuzmin, Andris Anspoks, Aleksandr Kalinko, Janis Timoshenko,
    The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models,
    Zeitschrift fur Physikalische Chemie 230 (2016) 537-549 ( abstract )
  123. Seckin D. Gunay,
    Investigation of Oxygen Diffusion in Irradiated UO2 with MD Simulation,
    High Temperature Materials and Processes 35 (2016) 981-987 ( abstract )
  124. Seckin D. Gunay, B. Akgenc, C. Tarsseven,
    Modeling Superionic Behavior of Plutonium Dioxide,
    High Temperature Materials and Processes 35 (2016) 999-1004 ( abstract )
  125. Matthew J. Klenk, Wei Lai,
    Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li7La3Zr2O12,
    Solid State Ionics 289 (2016) 143-149 ( abstract )
  126. O.V. Merkulov et al.,
    Oxygen nonstoichiometry and defect chemistry of perovskite-structured SrFe1-xMoxO3-δ solid solutions,
    Solid State Ionics 292 (2016) 116-121 ( abstract )
  127. I.L. Shukaev, E.A. Mukhanova, T.G. Lupeiko,
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