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 - 2015

  1. Christoph Baeumer et al.,
    Spectromicroscopic insights for rational design of redox-based memristive devices,
    Nature Communications 6 (2015) 8610 ( abstract )
  2. K. Lengyel et al.,
    Growth, defect structure, and THz application of stoichiometric lithium niobate,
    Applied Physics Reviews 2 (2015) 040601 ( abstract )
  3. Wen Xu, Gang Zhang and Baowen Li,
    Effects of lithium insertion on thermal conductivity of silicon nanowires,
    Applied Physics Letters 106 (2015) 173901 ( abstract )
  4. Jin-Wu Jiang and Harold S. Park,
    A Gaussian treatment for the friction issue of Lennard-Jones potential in layered materials: Application to friction between graphene, MoS2, and black phosphorus,
    Journal of Applied Physics 117 (2015) 124304 ( abstract )
  5. Tianli Feng, Bo Qiu and Xiulin Ruan,
    Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis,
    Journal of Applied Physics 117 (2015) 195102 ( abstract )
  6. Wen Xu, Liyan Zhu, Yongqing Cai, Gang Zhang and Baowen Li,
    Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study,
    Journal of Applied Physics 117 (2015) 214308 ( abstract )
  7. Ming Li, Xiaobo Huang and Zhan Kang,
    Hydrogen adsorption and desorption with 3D silicon nanotube-network and film-network structures: Monte Carlo simulations,
    Journal of Applied Physics 118 (2015) 084303 ( abstract )
  8. Vitaly Yu. Lazebnykh and Andrey S. Mysovsky,
    Ab initio and atomistic simulation of local structure and defect segregation on the tilt grain boundaries in silicon,
    Journal of Applied Physics 118 (2015) 135704 ( abstract )
  9. A. E. Shields, S. E. Ruiz Hernandez and N. H. de Leeuw,
    Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization,
    AIP Advances 5 (2015) 087118 ( abstract )
  10. A. N. Cormack, S. Lamphier, Bu Wang, T. Gubb, K. Reed,
    Simulations of ceria nanoparticles,
    Proc. Royal Soc. A 471 (2015) 2015028 ( abstract )
  11. Xavier Bidault, Stephane Chaussedent and Wilfried Blanc,
    A simple transferable adaptive potential to study phase separation in large-scale xMgO-(1-x)SiO2 binary glasses,
    The Journal of Chemical Physics 143 (2015) 154501 ( abstract )
  12. Wen Xu, Gang Zhang and Baowen Li,
    Thermal conductivity of penta-graphene from molecular dynamics study,
    The Journal of Chemical Physics 143 (2015) 154703 ( abstract )
  13. Mohammad Javad Abdolhosseini Qomi, Franz-Josef Ulm, and Roland J.-M. Pellenq,
    Physical Origins of Thermal Properties of Cement Paste,
    Physical Review Applied 3 (2015) 064010 ( abstract )
  14. Stefan Schulz, Miguel A. Caro, Conor Coughlan, and Eoin P. O'Reilly,
    Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN/GaN quantum wells,
    Physical Review B 91 (2015) 035439 ( abstract )
  15. Balasaheb J. Nagare, Dilip G. Kanhere, and Sajeev Chacko,
    Structural and electronic properties of sodium clusters under confinement,
    Physical Review B 91 (2015) 054112 ( abstract )
  16. Zhun-Yong Ong and Gang Zhang,
    Efficient approach for modeling phonon transmission probability in nanoscale interfacial thermal transport,
    Physical Review B 91 (2015) 174302 ( abstract )
  17. Christopher H. Baker and Pamela M. Norris,
    Effect of long- and short-range order on SiGe alloy thermal conductivity: Molecular dynamics simulation,
    Physical Review B 91 (2015) 180302 ( abstract )
  18. Taishan Zhu and Elif Ertekin,
    Resolving anomalous strain effects on two-dimensional phonon flows: The cases of graphene, boron nitride, and planar superlattices,
    Physical Review B 91 (2015) 205429 ( abstract )
  19. Edit E. Helgee and Andreas Isacsson,
    Diffraction and near-zero transmission of flexural phonons at graphene grain boundaries,
    Physical Review B 91 (2015) 205432 ( abstract )
  20. Tianli Feng, Bo Qiu, and Xiulin Ruan,
    Coupling between phonon-phonon and phonon-impurity scattering: A critical revisit of the spectral Matthiessen's rule,
    Physical Review B 92 (2015) 235206 ( abstract )
  21. Amir H. Farmahini, David S. Sholl, and Suresh K. Bhatia,
    Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic,
    J. Am. Chem. Soc. 137 (2015) 5969-5979 ( abstract )
  22. Yue Deng et al.,
    Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes,
    J. Am. Chem. Soc. 137 (2015) 9136-9145 ( abstract )
  23. Zlatko Brkljaca et al.,
    Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface,
    J. Phys. Chem. Lett. 6 (2015) 549-555 ( abstract )
  24. Michael A. Parkes et al.,
    Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study,
    J. Phys. Chem. A 119 (2015) 6412-6420 ( abstract )
  25. Gianvito Grasso et al.,
    Cell Penetrating Peptide Adsorption on Magnetite and Silica Surfaces: A Computational Investigation,
    J. Phys. Chem. B 119 (2015) 8239-8246 ( abstract )
  26. Istvan Halasz, Eric Senderov, David H. Olson, and Jian-Jie Liang,
    Further Search for Hydroxyl Nests in Acid Dealuminated Zeolite Y,
    J. Phys. Chem. C 119 (2015) 8619-8625 ( abstract )
  27. Nitin Kumar, Maxwell D. Radin, Brandon C. Wood, Tadashi Ogitsu, and Donald J. Siegel,
    Surface-Mediated Solvent Decomposition in Li-Air Batteries: Impact of Peroxide and Superoxide Surface Terminations,
    J. Phys. Chem. C 119 (2015) 9050-9060 ( abstract )
  28. David Mora-Fonz et al.,
    Morphological Features and Band Bending at Nonpolar Surfaces of ZnO,
    J. Phys. Chem. C 119 (2015) 11598-11611 ( abstract )
  29. Hyun Seung Koh, Malay Kumar Rana, Antek G. Wong-Foy, and Donald J. Siegel,
    Predicting Methane Storage in Open-Metal-Site Metal-Organic Frameworks,
    J. Phys. Chem. C 119 (2015) 13451-13458 ( abstract )
  30. Stephen M. Wood, Chris Eames, Emma Kendrick, and M. Saiful Islam,
    Sodium Ion Diffusion and Voltage Trends in Phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for Possible High-Rate Cathodes,
    J. Phys. Chem. C 119 (2015) 15935-15941 ( abstract )
  31. Oliver Gindele, Anna Kimmel, Markys G. Cain, and Dorothy Duffy,
    Shell Model force field for Lead Zirconate Titanate Pb(Zr1-xTix)O3,
    J. Phys. Chem. C 119 (2015) 17784-17789 ( abstract )
  32. Anna L. Gould, Andrew J. Logsdail, and C. Richard A. Catlow,
    Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au-Ag Bimetallic Nanoclusters,
    J. Phys. Chem. C 119 (2015) 23685-23697 ( abstract )
  33. An Ghysels et al.,
    Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites,
    J. Phys. Chem. C 119 (2015) 23721-23734 ( abstract )
  34. Paolo Raiteri, Raffaella Demichelis, and Julian D. Gale,
    Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation,
    J. Phys. Chem. C 119 (2015) 24447-24458 ( abstract )
  35. Stefan Beschnitt, Tobias Zacherle, and Roger A. De Souza,
    Computational Study of Cation Diffusion in Ceria,
    J. Phys. Chem. C 119 (2015) 27307-27315 ( abstract )
  36. Igor A. Baburin, Davide M. Proserpio, Vladimir A. Saleev and Alexandra V. Shipilova,
    From zeolite nets to sp3 carbon allotropes: a topology-based multiscale theoretical study,
    Physical Chemistry Chemical Physics 17 (2015) 1332-1338 ( abstract )
  37. Ping Lou,
    Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons,
    Physical Chemistry Chemical Physics 17 (2015) 7949-7959 ( abstract )
  38. L. L. Wong, H. M. Chen and S. Adams,
    Sodium-ion diffusion mechanisms in the low cost high voltage cathode material Na2+δFe2-δ/2(SO4)3,
    Physical Chemistry Chemical Physics 17 (2015) 9186-9193 ( abstract )
  39. Jose M. Ortiz-Roldan et al.,
    Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems,
    Physical Chemistry Chemical Physics 17 (2015) 15912-15920 ( abstract )
  40. M. Siddorn, F.-X. Coudert, K. E. Evans and A. Marmier,
    A systematic typology for negative Poisson's ratio materials and the prediction of complete auxeticity in pure silica zeolite JST,
    Physical Chemistry Chemical Physics 17 (2015) 17927-17933 ( abstract )
  41. Marcin Rybicki and Joachim Sauer,
    Acidity of two-dimensional zeolites,
    Physical Chemistry Chemical Physics 17 (2015) 27873-27882 ( abstract )
  42. Jin-Wu Jiang,
    Parametrization of Stillinger-Weber potential based on valence force field model: application to single-layer MoS2 and black phosphorus,
    Nanotechnology 26 (2015) 315706 ( abstract )
  43. Khung M Trang, Hung Q Pham and Nguyen-Nguyen Pham-Tran,
    Effect of chemical functionalization groups on Zr6-AzoBDC to enhance H2, CH4 storage and CO2 capture: a theoretical investigation,
    Advances in Natural Sciences: Nanoscience and Nanotechnology 6 (2015) 035011 ( abstract )
  44. Thi X. T. Sayle et al.,
    Origin of electrochemical activity in nano-Li2MnO3; stabilization via a 'point defect scaffold',
    Nanoscale 7 (2015) 1167-1180 ( abstract )
  45. Andreas Erlebach, Heinz-Dieter Kurland, Janet Grabow, Frank A. Muller and Marek Sierka,
    Structure evolution of nanoparticulate Fe2O3,
    Nanoscale 7 (2015) 2960-2969 ( abstract )
  46. Sergey M. Kozlov, Ilker Demiroglu, Konstantin M. Neyman and Stefan T. Bromley,
    Reduced ceria nanofilms from structure prediction,
    Nanoscale 7 (2015) 4361-4366 ( abstract )
  47. Jin-Wu Jiang, Timon Rabczuk and Harold S. Park,
    A Stillinger-Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending,
    Nanoscale 7 (2015) 6059-6068 ( abstract )
  48. Leila H N Rimmer and Martin T Dove,
    Simulation study of negative thermal expansion in yttrium tungstate Y2W3O12,
    Journal of Physics: Condensed Matter 27 (2015) 185401 ( abstract )
  49. C D Latham et al.,
    On the validity of empirical potentials for simulating radiation damage in graphite: a benchmark,
    Journal of Physics: Condensed Matter 27 (2015) 316301 ( abstract )
  50. Kouta Imaizumi, Kazuaki Toyoura, Atsutomo Nakamura and Katsuyuki Matsunaga,
    Strong correlation in 1D oxygen-ion conduction of apatite-type lanthanum silicate,
    Journal of Physics: Condensed Matter 27 (2015) 365601 ( abstract )
  51. Ning Jiang and X Zhang,
    Atomistic simulation study of transverse domain wall in hexagonal YMnO3,
    Journal of Physics D: Applied Physics 48 (2015) 435503 ( abstract )
  52. Alexander G. Shtukenberg et al.,
    Dislocation-Actuated Growth and Inhibition of Hexagonal l-Cystine Crystallization at the Molecular Level,
    Cryst. Growth Des. 15 (2015) 921-934 ( abstract )
  53. Shafqat H. Shah, Abdullah Azam, and Muhammad A. Rafiq,
    Atomistic Simulations of CdS Morphologies,
    Cryst. Growth Des. 15 (2015) 1792-1800 ( abstract )
  54. James A. Dawson, Hungru Chen, and Isao Tanaka,
    First-Principles Calculations of Oxygen Vacancy Formation and Metallic Behavior at a β-MnO2 Grain Boundary,
    ACS Appl. Mater. Interfaces 7 (2015) 1726-1734 ( abstract )
  55. Rouzbeh Shahsavari and Lu Chen,
    Screw Dislocations in Complex, Low Symmetry Oxides: Core Structures, Energetics, and Impact on Crystal Growth,
    ACS Appl. Mater. Interfaces 7 (2015) 2223-2234 ( abstract )
  56. Keisuke Fugane et al.,
    Defect Structure Analysis of Heterointerface between Pt and CeOx Promoter on Pt Electro-Catalyst,
    ACS Appl. Mater. Interfaces 7 (2015) 2698-2707 ( abstract )
  57. Soroosh Jalilvand and Rouzbeh Shahsavari,
    Molecular Mechanistic Origin of Nanoscale Contact, Friction, and Scratch in Complex Particulate Systems,
    ACS Appl. Mater. Interfaces 7 (2015) 3362-3372 ( abstract )
  58. M. K. Singh and V. S. Tiwari,
    Uncovering the Mode of Action of Solvent and Additive Controlled Crystallization of Urea Crystal: A Molecular-Scale Study,
    Crystal Growrh & Design 15 (2015) 3220-3234 ( abstract )
  59. Dipan Kundu, Rajesh Tripathi, Guerman Popov, W. R. M. Makahnouk, and Linda F. Nazar,
    Synthesis, Structure, and Na-Ion Migration in Na4NiP2O7F2: A Prospective High Voltage Positive Electrode Material for the Na-Ion Battery,
    Chemistry of Materials 27 (2015) 885-891 ( abstract )
  60. John Buckeridge et al.,
    Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination,
    Chemistry of Materials 27 (2015) 3844-3851 ( abstract )
  61. Salvador R. G. Balestra et al.,
    Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO,
    Chemistry of Materials 27 (2015) 5657-5667 ( abstract )
  62. Vishnu Sresht, Agilio A. H. Padua, and Daniel Blankschtein,
    Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations,
    ACS Nano 9 (2015) 8255-8268 ( abstract )
  63. Yongho Joo et al.,
    Isolation of Pristine Electronics Grade Semiconducting Carbon Nanotubes by Switching the Rigidity of the Wrapping Polymer Backbone on Demand,
    ACS Nano 9 (2015) 10203-10213 ( abstract )
  64. Marco Bruno,
    The free energy density of a crystal: calcite (CaCO3) as a case of study,
    CrystEngComm 17 (2015) 2204-2211 ( abstract )
  65. James A. Dawson and Isao Tanaka,
    Proton trapping in Y and Sn Co-doped BaZrO3,
    Journal of Materials Chemistry A 3 (2015) 10045-10051 ( abstract )
  66. F. G. Sen et al.,
    Towards accurate prediction of catalytic activity in IrO2 nanoclusters via first principles-based variable charge force field,
    Journal of Materials Chemistry A 3 (2015) 18970-18982 ( abstract )
  67. Boyang Hu and Guohua Tao,
    Molecular dynamics simulations on lithium diffusion in LiFePO4: the effect of anti-site defects,
    Journal of Materials Chemistry A 3 (2015) 20399-20407 ( abstract )
  68. Chiara Ferrara, Alessandro Mancini, Clemens Ritter, Lorenzo Malavasi and Cristina Tealdi,
    Interstitial oxide ion migration in scheelite-type electrolytes: a combined neutron diffraction and computational study,
    Journal of Materials Chemistry A 3 (2015) 22258-22265 ( abstract )
  69. Ning Jiang, Scott M. Woodley, C. Richard A. Catlow and X. Zhang,
    Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3,
    Journal of Materials Chemistry C 3 (2015) 4787-4793 ( abstract )
  70. Fabio Landuzzi et al.,
    Molecular dynamics of ionic self-diffusion at an MgO grain boundary,
    Journal of Materials Science 50 (2015) 2502-2509 ( abstract )
  71. Michal Trachta, Petr Nachtigall, Ota Bludsky,
    The ADOR synthesis of new zeolites: In silico investigation,
    Catalysis Today 243 (2015) 32-38 ( abstract )
  72. Joel E. Schmidt, Michael W. Deem, Christopher Lew, Tracy M. Davis,
    Computationally-Guided Synthesis of the 8-Ring Zeolite AEI,
    Topics in Catalysis 58 (2015) 410-415 ( abstract )
  73. P Grammatikopoulos, E Toulkeridou, K Nordlund and M Sowwan,
    Simple analytical model of nanocluster coalescence for porous thin film design,
    Modelling and Simulation in Materials Science and Engineering 23 (2015) 015008 ( abstract )
  74. Nicholas R. Williams, Marco Molinari, Stephen C. Parker, Mark T. Storr,
    Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO2,
    Journal of Nuclear Materials 458 (2015) 45-55 ( abstract )
  75. Ke Yuan, Rodney C. Ewing, Udo Becker,
    Thermodynamic mixing properties of the UO2-HfO2 solid solution: Density functional theory and Monte Carlo simulations,
    Journal of Nuclear Materials 458 (2015) 296-303 ( abstract )
  76. H.L. Yu, H. Huang, G. Li, H.B. Li, D.Q. Meng,
    Modeling thermal properties of plutonium mononitride,
    Journal of Nuclear Materials 461 (2015) 51-55 ( abstract )
  77. Kenny Jolley, Roger Smith, Kitheri Joseph,
    Borosilicate glass potentials for radiation damage simulations,
    Nuclear Instruments and Methods in Physics Research Section B 352 (2015) 140-144 ( abstract )
  78. M. Vos, P.L. Grande,
    High-energy electron scattering from TiO2 surfaces,
    Nuclear Instruments and Methods in Physics Research Section B 354 (2015) 332-339 ( abstract )
  79. Ji-Young Roh, Yukio Sato, and Yuichi Ikuhara,
    Grain Boundary Plane Effect on Pr Segregation Site in ZnO Σ13 [0001] Symmetric Tilt Grain Boundaries,
    Journal of the American Ceramic Society 98 (2015) 1932-1936 ( abstract )
  80. Xin Liu, Xiancai Lu, Xiandong Liu and Huiqun Zhou,
    Atomistic simulation on mixing thermodynamics of calcite-smithsonite solid solutions,
    American Mineralogist 100 (2015) 172-180 ( abstract )
  81. Jeffrey S. Pigott, Kate Wright, Julian D. Gale and Wendy R. Panero,
    Calculation of the energetics of water incorporation in majorite garnet,
    American Mineralogist 100 (2015) 1065-1075 ( abstract )
  82. Caihua Wang, Tao Ouyang, Yuanping Chen, Jianxin Zhong,
    Enhancement of thermoelectric properties of gamma-graphyne nanoribbons with edge modulation,
    The European Physical Journal B 88 (2015) 130 ( abstract )
  83. Matthew Lasich, Deresh Ramjugernath,
    Influence of unlike dispersive interactions on methane adsorption in graphite: a grand canonical Monte Carlo simulation and classical density functional theory study,
    The European Physical Journal B 88 (2015) 313 ( abstract )
  84. Marcello Merli, Luciana Sciascia, Alessandro Pavese, Valeria Diella,
    Modelling of thermo-chemical properties over the sub-solidus MgO-FeO binary, as a function of iron spin configuration, composition and temperature,
    Physics and Chemistry of Minerals 42 (2015) 347-362 ( abstract )
  85. Alexandra M. Goryaeva, Philippe Carrez, Patrick Cordier,
    Modeling defects and plasticity in MgSiO3 post-perovskite: Part 1-generalized stacking faults,
    Physics and Chemistry of Minerals 42 (2015) 781-792 ( abstract )
  86. Richard Skelton, Andrew M. Walker,
    The effect of cation order on the elasticity of omphacite from atomistic calculations,
    Physics and Chemistry of Minerals 42 (2015) 677-691 ( abstract )
  87. Corinne Arrouvel, Thiago C. Peixoto, Mario E.G. Valerio, Stephen C. Parker,
    Lithium migration at low concentration in TiO2 polymorphs,
    Computational and Theoretical Chemistry 1072 (2015) 43-51 ( abstract )
  88. Abrar H. Quadery et al.,
    Atomic-scale simulation of space weathering in olivine and orthopyroxene,
    Journal of Geophysical Research: Planets 120 (2015) 643-661 ( abstract )
  89. Patricia Acero, Karen A. Hudson-Edwards, Julian D. Gale,
    Influence of pH and temperature on alunite dissolution: Rates, products and insights on mechanisms from atomistic simulation,
    Chemical Geology 419 (2015) 1-9 ( abstract )
  90. James R. Rustad,
    Interaction of rhyolite melts with monazite, xenotime, and zircon surfaces,
    Contributions to Mineralogy and Petrology 169 (2015) 50 ( abstract )
  91. Min Bum Park, Sang Hyun Ahn, Nak Ho Ahn and Suk Bong Hong,
    Charge density mismatch synthesis of MEI- and BPH-type zeolites in the TEA+-TMA+-Li+-Sr2+ mixed-structure-directing agent system,
    Chemical Communications 51 (2015) 3671-3673 ( abstract )
  92. Xiaojie Li, Ying Qin, Jie Fu, Jijun Zhao,
    A Gupta potential for magnesium in hcp phase,
    Computational Materials Science 98 (2015) 328-332 ( abstract )
  93. T. Yokoi, M. Yoshiya, H. Yasuda,
    On modeling of grain boundary segregation in aliovalent cation doped ZrO2: Critical factors in site-selective point defect occupancy,
    Scripta Materialia 102 (2015) 91-94 ( abstract )
  94. Kun Hu, Qixin Zhuang, Xiaoyun Liu andZhewen Han,
    An investigation into the hydrogen bond of poly (p-phenylene benzobisoxazole)/carboxylic carbon nanotube composites, insight from quantum mechanics/molecular mechanics simulation,
    Polymer Composites 36 (2015) 1454-1461 ( abstract )
  95. Marcos Vinicius dos Santos Rezende, Mario Ernesto Giroldo Valerio, Rodolpho Mouta, Eduardo Moraes Diniz, Carlos William de Araujo Paschoal,
    Mechanism of luminescent enhancement in Ba2GdNbO6:Eu3+ perovskite by Li+ co-doping,
    Journal of Luminescence 158 (2015) 75-80 ( abstract )
  96. Pawel Kozyra, Kinga Gora-Marek, Jerzy Datka,
    Extinction coefficients of C≡C and C=C bands in ethyne and ethene molecules interacting with Cu+ and Ag+ in zeolites - IR studies and quantumchemical DFT calculations,
    Spectrochimica Acta Part A 136 (2015) 1988-1992 ( abstract )
  97. Vlasta Mohacek-Grosev, Vladimir Sostaric, Aleksandar Maksimovic,
    Raman spectroscopic evidence of low temperature stability of D,L-glycolic and L-(+)-lactic acid crystals,
    Spectrochimica Acta Part A 140 (2015) 35-43 ( abstract )
  98. Wolfgang Korner, Daniel F. Urban and Christian Elsasser,
    Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O,
    physica status solidi (a) 212 (2015) 1476-1481 ( abstract )
  99. Y. A. Zulueta et al.,
    Can erbium dopant occupy both cation sites in cubic barium titanate via a mechanism different than self-compensation?
    physica status solidi (b) 252 (2015) 508-516 ( abstract )
  100. Pawel Stoch, Agata Stoch,
    Structure and properties of Cs containing borosilicate glasses studied by molecular dynamics simulations,
    Journal of Non-Crystalline Solids 411 (2015) 106-114 ( abstract )
  101. Kitheri Joseph, Kenny Jolley, Roger Smith,
    Iron phosphate glasses: Structure determination and displacement energy thresholds, using a fixed charge potential model,
    Journal of Non-Crystalline Solids 411 (2015) 137-144 ( abstract )
  102. B.F. dos Santos Jr., R.M. Araujo, M.E.G. Valerio, M.V. dos S. Rezende,
    Optical spectroscopy study of YVO4:Eu3+ nanopowders prepared by the proteic sol-gel route,
    Solid State Sciences 42 (2015) 45-51 ( abstract )
  103. Lina Yang, Jie Chen, Nuo Yang, Baowen Li,
    Significant reduction of graphene thermal conductivity by phononic crystal structure,
    International Journal of Heat and Mass Transfer 91 (2015) 428-432 ( abstract )
  104. Jie Gong, Yunqing Tang, Haiying Yang, Ping Yang,
    Theoretical investigations of sp-sp2 hybridized capped graphyne nanotubes,
    Chemical Engineering Science 134 (2015) 217-221 ( abstract )
  105. Sadanandam Namsani, Nisanth N. Nair, and Jayant K. Singh,
    Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles,
    Journal of Computational Chemistry 36 (2015) 1176-1186 ( abstract )
  106. Sudhir K. Sahoo andNisanth N. Nair,
    A potential with low point charges for pure siliceous zeolites,
    Journal of Computational Chemistry 36 (2015) 1562-1567 ( abstract )
  107. Jian Wang et al.,
    The effect of A-site and B-site substitution on BaFeO3-δ: An investigation as a cathode material for intermediate-temperature solid oxide fuel cells,
    Journal of Power Sources 297 (2015) 511-518 ( abstract )
  108. Marcos V. dos S. Rezende, Jomar B. Amaral, Meario E.G. Valerio, Robert A. Jackson,
    Optical properties of Pr and Eu-doped SrAl12O19: A theoretical study,
    Optical Materials 48 (2015) 105-109 ( abstract )
  109. T. Yokoi, M. Yoshiya, H. Yasuda,
    Atomistic Analyses of Competition between Site-Selective Segregation and Association of Point Defects at Grain Boundary in Y2O3-Doped ZrO2,
    Materials Transactions 56 (2015) 1344-1349 ( abstract )
  110. Masato Yoshiya et al.,
    Interface Energies of Hetero- and Homo-Phase Boundaries and Their Impact on δ-γ Massive-Like Phase Transformations in Carbon Steel,
    Materials Transactions 56 (2015) 1461-1466 ( abstract )
  111. Xin Mu, Teng Zhang, David B. Go, Tengfei Luo,
    Coherent and incoherent phonon thermal transport in isotopically modified graphene superlattices,
    Carbon 83 (2015) 208-216 ( abstract )
  112. Wu-Xing Zhou, Ke-Qiu Chen,
    Enhancement of thermoelectric performance in β-graphyne nanoribbons by suppressing phononic thermal conductance,
    Carbon 85 (2015) 24-27 ( abstract )
  113. Jie Chen, Jens H. Walther, and Petros Koumoutsakos,
    Covalently Bonded Graphene–Carbon Nanotube Hybrid for High-Performance Thermal Interfaces,
    Advanced Functional Materials 25 (2015) 7539-7545 ( abstract )
  114. Amr H.H. Ramadan, Linda Hesselmann, Roger A. De Souza,
    The phase stability of Ca2TiO4 and related Ruddlesden-Popper phases,
    Journal of Physics and Chemistry of Solids 86 (2015) 90-94 ( abstract )
  115. W. Gu, M. Ezbiri, R. Prasada Rao, M. Avdeev, S. Adams,
    Effects of penta- and trivalent dopants on structure and conductivity of Li7La3Zr2O12,
    Solid State Ionics 274 (2015) 100-105 ( abstract )
  116. Serge Vives, Cathy Meunier,
    Defect cluster arrangements and oxygen vacancy migration in Gd doped ceria for different interatomic potentials,
    Solid State Ionics 283 (2015) 137-144 ( abstract )
  117. V. B. Dudnikova, V. S. Urusov, N. N. Eremin,
    Simulation of the local structure, mixing properties, and stability of CaxSr1-xCO3 solid solutions by the interatomic potential method,
    Physics of the Solid State 57 (2015) 1108-1113 ( abstract )
  118. E. Guler and M. Guler,
    Elastic and mechanical properties of hexagonal diamond under pressure,
    Applied Physics A 119 (2015) 721-726 ( abstract )
  119. C.A. Triana, D.A. Landinez Tellez, J. Roa-Rojas,
    General study on the crystal, electronic and band structures, the morphological characterization, and the magnetic properties of the Sr2DyRuO6 complex perovskite,
    Materials Characterization 99 (2015) 128-141 ( abstract )
  120. Hongxing Xiao, Chongsheng Long, Xiaofeng Tian, Shujian Li,
    Atomistic simulations of the small xenon bubble behavior in U-Mo alloy,
    Materials & Design 74 (2015) 55-60 ( abstract )
  121. Michael Schwarz and Caroline Rohr,
    Synthesis, Crystal and Electronic Structure of the New Sulfido Ferrate Cs7[FeS2]2[Fe2S3]2,
    Zeitschrift fur anorganische und allgemeine Chemie 641 (2015) 1053-1060 ( abstract )
  122. Alex G. Greenaway et al.,
    Structural changes of synthetic paulingite (Na,H-ECR-18) upon dehydration and CO2 adsorption,
    Zeitschrift fur Kristallographie 230 (2015) 223-231 ( abstract )
  123. M. Pasciak et al.,
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