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 - 2018

  1. Edgar A. Engel, Andrea Anelli, Michele Ceriotti, Chris J. Pickard & Richard J. Needs,
    Mapping uncharted territory in ice from zeolite networks to ice structures,
    Nature Communications 9 (2018) 2173 ( abstract )
  2. Xiaoyan Yang et al.,
    Cooperative mechanisms of oxygen vacancy stabilization and migration in the isolated tetrahedral anion Scheelite structure,
    Nature Communications 9 (2018) 4484 ( abstract )
  3. Zijuan Xie et al.,
    Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN,
    Applied Physics Letters 112 (2018) 262104 ( abstract )
  4. Zhun-Yong Ong, Bo Qiu, Shanglong Xu, Xiulin Ruan, and Eric Pop,
    Flexural resonance mechanism of thermal transport across graphene-SiO2 interfaces,
    Journal of Applied Physics 123 (2018) 115107 ( abstract )
  5. Nalaka Samaraweera, Jason M. Larkin, Kin L. Chan, and Kumar Mithraratne,
    Reduced thermal conductivity of Si/Ge random layer nanowires: A comparative study against superlattice counterparts,
    Journal of Applied Physics 123 (2018) 244303 ( abstract )
  6. Jungwon Kim et al.,
    Effect of phonon confinement on the thermal conductivity of In0.53Ga0.47As nanofilms,
    Journal of Applied Physics 123 (2018) 245103 ( abstract )
  7. Kyunghoon Kim, Jixiong He, Banu Ganeshan, and Jun Liu,
    Disorder enhanced thermal conductivity anisotropy in two-dimensional materials and van der Waals heterostructures,
    Journal of Applied Physics 124 (2018) 055104 ( abstract )
  8. Zhun-Yong Ong,
    Tutorial: Concepts and numerical techniques for modeling individual phonon transmission at interfaces,
    Journal of Applied Physics 124 (2018) 151101 ( abstract )
  9. Everett D. Grimley et al.,
    Complexities of atomic structure at CdO/MgO and CdO/Al2O3 interfaces,
    Journal of Applied Physics 124 (2018) 205302 ( abstract )
  10. Hamid Reza Seyf, Wei Lv, Andrew Rohskopf & Asegun Henry,
    The Importance of Phonons with Negative Phase Quotient in Disordered Solids,
    Scientific Reports 8 (2018) 2627 ( abstract )
  11. Isaac M. Felix & Luiz Felipe C. Pereira,
    Thermal Conductivity of Graphene-hBN Superlattice Ribbons,
    Scientific Reports 8 (2018) 2737 ( abstract )
  12. Navaratnarajah Kuganathan, Poobalasuntharam Iyngaran & Alexander Chroneos,
    Lithium diffusion in Li5FeO4,
    Scientific Reports 8 (2018) 5832 ( abstract )
  13. Apostolos Kordatos, Navaratnarajah Kuganathan, Nikolaos Kelaidis, Poobalasuntharam Iyngaran & Alexander Chroneos,
    Defects and lithium migration in Li2CuO2,
    Scientific Reports 8 (2018) 6754 ( abstract )
  14. Navaratnarajah Kuganathan, Sashikesh Ganeshalingam & Alexander Chroneos,
    Defects, Dopants and Lithium Mobility in Li9V3(P2O7)3(PO4)2,
    Scientific Reports 8 (2018) 8140 ( abstract )
  15. Susumu Fujii, Masato Yoshiya & Craig A. J. Fisher,
    Quantifying Anharmonic Vibrations in Thermoelectric Layered Cobaltites and Their Role in Suppressing Thermal Conductivity,
    Scientific Reports 8 (2018) 11152 ( abstract )
  16. Navaratnarajah Kuganathan, Apostolos Kordatos & Alexander Chroneos,
    Li2SnO3 as a Cathode Material for Lithium-ion Batteries: Defects, Lithium Ion Diffusion and Dopants,
    Scientific Reports 8 (2018) 12621 ( abstract )
  17. Navaratnarajah Kuganathan & Alexander Chroneos,
    Defects, Dopants and Sodium Mobility in Na2MnSiO4,
    Scientific Reports 8 (2018) 14669 ( abstract )
  18. Congxin Xia et al.,
    Enhanced Carrier Concentration and Electronic Transport by Inserting Graphene into van der Waals Heterostructures of Transition-Metal Dichalcogenides,
    Physical Review Applied 10 (2018) 024028 ( abstract )
  19. Janis Timoshenko et al.,
    Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy,
    Physical Review Letters 120 (2018) 225502 ( abstract )
  20. Mia Baise et al.,
    Negative Hydration Expansion in ZrW2O8: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion,
    Physical Review Letters 120 (2018) 265501 ( abstract )
  21. Jaeyun Moon, Benoit Latour, and Austin J. Minnich,
    Propagating elastic vibrations dominate thermal conduction in amorphous silicon,
    Physical Review B 97 (2018) 024201 ( abstract )
  22. Seulki Roh et al.,
    Oxygen vacancy induced structural evolution of SrFeO3−x epitaxial thin film from brownmillerite to perovskite,
    Physical Review B 97 (2018) 075104 ( abstract )
  23. C. Yang, K. Trachenko, S. Hull, I. T. Todorov, and M. T. Dove,
    Emergence of microstructure and oxygen diffusion in yttrium-stabilized cubic zirconia,
    Physical Review B 97 (2018) 184107 ( abstract )
  24. Hossein Honarvar and Mahmoud I. Hussein,
    Two orders of magnitude reduction in silicon membrane thermal conductivity by resonance hybridizations,
    Physical Review B 97 (2018) 195413 ( abstract )
  25. Lina Yang, Benoit Latour, and Austin J. Minnich,
    Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green's functions,
    Physical Review B 97 (2018) 205306 ( abstract )
  26. Ashutosh Giri and Patrick E. Hopkins,
    Giant reduction and tunability of the thermal conductivity of carbon nanotubes through low-frequency resonant modes,
    Physical Review B 98 (2018) 045421 ( abstract )
  27. Zhun-Yong Ong,
    Atomistic S-matrix method for numerical simulation of phonon reflection, transmission, and boundary scattering,
    Physical Review B 98 (2018) 195301 ( abstract )
  28. Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard,
    High-pressure CaF2 revisited: A new high-temperature phase and the role of phonons in the search for superionic conductivity,
    Physical Review B 98 (2018) 224105 ( abstract )
  29. J. Buckeridge et al.,
    Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides,
    Physical Review Materials 2 (2018) 054604 ( abstract )
  30. Ashutosh Giri, Brian F. Donovan, and Patrick E. Hopkins,
    Localization of vibrational modes leads to reduced thermal conductivity of amorphous heterostructures,
    Physical Review Materials 2 (2018) 056002 ( abstract )
  31. Sujun Chen et al.,
    An Artificial Molecular Shuttle Operates in Lipid Bilayers for Ion Transport,
    Journal of the American Chemical Society 140 (2018) 17992-17998 ( abstract )
  32. Ananth Govind Rajan, Michael S. Strano, and Daniel Blankschtein,
    Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications,
    Journal of Physical Chemistry Letters 9 (2018) 1584-1591 ( abstract )
  33. Raffaella Demichelis et al.,
    Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation,
    Journal of Physical Chemistry B 122 (2018) 1471-1483 ( abstract )
  34. Adam J. McSloy et al.,
    Mechanism of Carbon Dioxide and Water Incorporation in Ba2TiO4: A Joint Computational and Experimental Study,
    Journal of Physical Chemistry C 122 (2018) 1061-1069 ( abstract )
  35. Matteo Signorile et al.,
    Computational Assessment of Relative Sites Stabilities and Site-Specific Adsorptive Properties of Titanium Silicalite-1,
    Journal of Physical Chemistry C 122 (2018) 1612-1621 ( abstract )
  36. Fei Chen et al.,
    Origin of the Phase Transition in Lithium Garnets,
    Journal of Physical Chemistry C 122 (2018) 1963-1972 ( abstract )
  37. Woosun Jang, Jongmin Yun, Taehun Lee, Yonghyuk Lee, and Aloysius Soon,
    Disentangling the Effects of Inter- and Intra-octahedral Distortions on the Electronic Structure in Binary Metal Trioxides,
    Journal of Physical Chemistry C 122 (2018) 3558-3566 ( abstract )
  38. Jiasen Guo and Karl D. Hammond,
    Comparison of Siliceous Zeolite Potentials from the Perspective of Infrared Spectroscopy,
    Journal of Physical Chemistry C 122 (2018) 6093-6102 ( abstract )
  39. Jordi Toda and German Sastre,
    Diffusion of Trimethylbenzenes, Toluene, and Xylenes in UWY Zeolite as a Catalyst for Transalkylation of Trimethylbenzenes with Toluene,
    Journal of Physical Chemistry C 122 (2018) 7885-7897 ( abstract )
  40. Jiasen Guo and Karl D. Hammond,
    A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs,
    Journal of Physical Chemistry C 122 (2018) 11345-11354 ( abstract )
  41. Beatriz Bernardo-Maestro et al.,
    Conformational Space of (1R,2S)-Dimethyl-Ephedrinium and (1S,2S)-Dimethyl-Pseudoephedrinium in the Synthesis of Nanoporous Aluminophosphates,
    Journal of Physical Chemistry C 122 (2018) 20377-20390 ( abstract )
  42. Mehmet Emin Kilic and Aloysius Soon,
    Understanding the Enhancement of Ionic Transport in Heterogeneously Doped Zirconia by Heterointerface Engineering,
    Journal of Physical Chemistry C 122 (2018) 22374-22388 ( abstract )
  43. James A. Dawson, Hungru Chen, and M. Saiful Islam,
    Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes,
    Journal of Physical Chemistry C 122 (2018) 23978-23984 ( abstract )
  44. Yunlei Chen et al.,
    Computational Insights into Morphology and Interface of Zeolite Catalysts: a Case Study of K-LTL Zeolite with Different Si/Al Ratios,
    Journal of Physical Chemistry C 122 (2018) 24843-24850 ( abstract )
  45. Chao Li et al.,
    Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals,
    Journal of Physical Chemistry C 122 (2018) 25085-25091 ( abstract )
  46. Geoffrey L. Cutts, Joseph A. Hriljac, and Mark S. D. Read,
    Derivation of Transferable Pair Potentials and the Calculation of Intrinsic Defect Properties for Xenotime,
    Journal of Physical Chemistry C 122 (2018) 25617-25627 ( abstract )
  47. Stephen R. Yeandel, Benjamin J. Chapman, Peter R. Slater, and Pooja Goddard,
    Structure and Lithium-Ion Dynamics in Fluoride-Doped Cubic Li7La3Zr2O12 (LLZO) Garnet for Li Solid-State Battery Applications,
    Journal of Physical Chemistry C 122 (2018) 27811-27819 ( abstract )
  48. Nak Ho Ahn, Jiho Shin, Taekyung Ryu, and Suk Bong Hong,
    Extraframework Cation Locations in Cu-UZM-35 NH3-SCR Catalyst,
    Journal of Physical Chemistry C 122 (2018) 29330-29337 ( abstract )
  49. Rouzbeh Shahsavari, Shuo Zhao,
    Merger of Energetic Affinity and Optimal Geometry Provides New Class of Boron Nitride Based Sorbents with Unprecedented Hydrogen Storage Capacity,
    Small 14 (2018) 1702863 ( abstract )
  50. Hong‐Yuan Lian et al.,
    Curved Fragmented Graphenic Hierarchical Architectures for Extraordinary Charging Capacities,
    Small 14 (2018) 1702054 ( abstract )
  51. Anna Powers et al.,
    The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates,
    The Journal of Chemical Physics 148 (2018) 144304 ( abstract )
  52. Alice Dufresne et al.,
    Atomistic and mesoscale simulation of sodium and potassium adsorption in cement paste,
    The Journal of Chemical Physics 149 (2018) 074705 ( abstract )
  53. X. Bidault and N. Pineau,
    Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C3O2) under extreme conditions—A ReaxFF study,
    The Journal of Chemical Physics 149 (2018) 114301 ( abstract )
  54. Daniel Olds et al.,
    A high temperature gas flow environment for neutron total scattering studies of complex materials,
    Review of Scientific Instruments 89 (2018) 092906 ( abstract )
  55. Steffen Lid, Daniel Carmona, Michael Maas, Laura Treccani, and Lucio Colombi Ciacchi,
    Anchoring of Iron Oxyhydroxide Clusters at H and L Ferritin Subunits,
    ACS Biomaterials Science & Engineering 4 (2018) 483-490 ( abstract )
  56. Seungwan Seo et al.,
    Two Aluminophosphate Molecular Sieves Built from Pairs of Enantiomeric Structural Building Units,
    Angewandte Chemie-International Edition 130 (2018) 3789-3794 ( abstract )
  57. Sudhir K. Sahoo and Nisanth N. Nair,
    Interfacing the Core-Shell or the Drude Polarizable Force Field With Car-Parrinello Molecular Dynamics for QM/MM Simulations,
    Frontiers in Chemistry 6 (2018) 275 ( abstract )
  58. Yohandys A. Zulueta, Minh Tho Nguyen,
    Lithium Hexastannate: A Potential Material for Energy Storage,
    Physica Status Solidi B 255 (2018) 1700669 ( abstract )
  59. Inga Jonane, Arturs Cintins, Aleksandr Kalinko, Roman Chernikov, Alexei Kuzmin,
    Probing the Thermochromic Phase Transition in CuMoO4 by EXAFS Spectroscopy,
    Physica Status Solidi B 255 (2018) 1800074 ( abstract )
  60. Kedarnath Kolluri, Enrique Martinez Saez, and Blas Pedro Uberuaga,
    Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds,
    Chemistry of Materials 30 (2018) 1980-1988 ( abstract )
  61. Tan Shi et al.,
    Shear-Assisted Formation of Cation-Disordered Rocksalt NaMO2 (M = Fe or Mn),
    Chemistry of Materials 30 (2018) 8811-8821 ( abstract )
  62. Nalaka Samaraweera, Jason M Larkin, Kin L Chan and Kumar Mithraratne,
    Modal analysis of the thermal conductivity of nanowires: examining unique thermal transport features,
    Journal of Physics: Condensed Matter 30 (2018) 225301 ( abstract )
  63. Sudip Chakraborty, Amitava Banerjee, Teeraphat Watcharatharapong, Rafael B Araujo and Rajeev Ahuja,
    Current computational trends in polyanionic cathode materials for Li and Na batteries,
    Journal of Physics: Condensed Matter 30 (2018) 283003 ( abstract )
  64. Srilok Srinivasan and Ganesh Balasubramanian,
    Reduced Thermal Transport in the Graphene/MoS2/Graphene Heterostructure: A Comparison with Freestanding Monolayers,
    Langmuir 34 (2018) 3326-3335 ( abstract )
  65. Giulia Mancardi, Carlos Hernandez Tamargo, Umberto Terranova, and Nora H. de Leeuw,
    Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface,
    Langmuir 34 (2018) 10144-10152 ( abstract )
  66. Yang Hong, Ming Gang Ju, Jingchao Zhang and Xiao Cheng Zeng,
    Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer,
    Physical Chemistry Chemical Physics 20 (2018) 2637-2645 ( abstract )
  67. Aleksey A. Yaremchenko, Mikhail V. Patrakeev, Eugene N. Naumovich and Dmitry D. Khalyavin,
    The p(O2)-T stability domain of cubic perovskite Ba0.5Sr0.5Co0.8Fe0.2O3−δ,
    Physical Chemistry Chemical Physics 20 (2018) 4442-4454 ( abstract )
  68. I. Alcon and S. T. Bromley,
    Triarylmethyl-based 2D covalent networks: virtual screening of chemical functionalisation for optimising strain-induced property control,
    Physical Chemistry Chemical Physics 20 (2018) 5028-5035 ( abstract )
  69. Baltzar Stevensson, Yang Yu and Mattias Eden,
    Structure-composition trends in multicomponent borosilicate-based glasses deduced from molecular dynamics simulations with improved B-O and P-O force fields,
    Physical Chemistry Chemical Physics 20 (2018) 8192-8209 ( abstract )
  70. Getachew G. Kebede, Pavlin D. Mitev, Wim J. Briels and Kersti Hermansson,
    Red-shifting and blue-shifting OH groups on metal oxide surfaces - towards a unified picture,
    Physical Chemistry Chemical Physics 20 (2018) 12678-12687 ( abstract )
  71. Tomas Lazauskas et al.,
    Thermodynamically accessible titanium clusters TiN, N = 2-32,
    Physical Chemistry Chemical Physics 20 (2018) 13962-13973 ( abstract )
  72. Paul C. M. Fossati, Michael J. D. Rushton and William E. Lee,
    Atomic-scale description of interfaces in rutile/sodium silicate glass-crystal composites,
    Physical Chemistry Chemical Physics 20 (2018) 17624-17636 ( abstract )
  73. Jorge Arce-MolinA, Ricardo Grau-CrespO, Dewi W. Lewis and A. Rabdel Ruiz-Salvador,
    Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9,
    Physical Chemistry Chemical Physics 20 (2018) 18047-18055 ( abstract )
  74. Jose M. Ortiz-Roldan et al.,
    Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys,
    Physical Chemistry Chemical Physics 20 (2018) 18647-18656 ( abstract )
  75. Michiel De Prins et al.,
    EU-7 zeolite: a synthetic BIK type zeolite with high hydrothermal stability,
    Chemical Communications 54 (2018) 5626-5629 ( abstract )
  76. Andrii Rednyk et al.,
    Design of Active Sites on Nickel in the Anode of Intermediate‐Temperature Solid Oxide Fuel Cells using Trace Amount of Platinum Oxides,
    ChemPlusChem 83 (2018) 756-768 ( abstract )
  77. Tingting Wang et al.,
    A Dynamically Stabilized Single‐Nickel Electrocatalyst for Selective Reduction of Oxygen to Hydrogen Peroxide,
    Chemistry - A European Journal 24 (2018) 17011-17018 ( abstract )
  78. Haiwu Zhang, Amr. H. H. Ramadan and Roger A. De Souza,
    Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors,
    Journal of Materials Chemistry A 6 (2018) 9116-9123 ( abstract )
  79. Reus T. Rigo et al.,
    The Si-Ge substitutional series in the chiral STW zeolite structure type,
    Journal of Materials Chemistry A 6 (2018) 15110-15122 ( abstract )
  80. Vikas Kumar et al.,
    Stoichiometry-dependent local instability in MAPbI3 perovskite materials and devices,
    Journal of Materials Chemistry A 6 (2018) 23578-23586 ( abstract )
  81. Qing Hou et al.,
    Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies,
    Journal of Materials Chemistry C 6 (2018) 12386-12395 ( abstract )
  82. M. Bruno, E. Bittarello, F. R. Massaro and D. Aquilano,
    The effect of impurities on the structure and energy of a crystal surface: Mg impurities in calcite as a case study,
    CrystEngComm 20 (2018) 4556-4564 ( abstract )
  83. Jin-Wu Jiang, Bing-Shen Wang and Harold S. Park,
    Topologically protected interface phonons in two-dimensional nanomaterials: hexagonal boron nitride and silicon carbide,
    Nanoscale 10 (2018) 13913-13923 ( abstract )
  84. Andi Cuko, Antoni Macia Escatllar, Monica Calatayud and Stefan T. Bromley,
    Properties of hydrated TiO2 and SiO2 nanoclusters: dependence on size, temperature and water vapour pressure,
    Nanoscale 10 (2018) 21518-21532 ( abstract )
  85. Xuehua Liu, Soledad Valero, Estefania Argente and German Sastre,
    Zeolite structure determination using genetic algorithms and geometry optimisation,
    Faraday Discussions 211 (2018) 103-115 ( abstract )
  86. C. Collins, G. R. Darling and M. J. Rosseinsky,
    The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction,
    Faraday Discussions 211 (2018) 117-131 ( abstract )
  87. Melissa Tan et al.,
    ROY revisited, again: the eighth solved structure,
    Faraday Discussions 211 (2018) 477-491 ( abstract )
  88. Jiaze Wang, Yuzhi Xuan, Yue Ming and Yi Li,
    Reducing possible combinations of Wyckoff positions for zeolite structure prediction,
    Faraday Discussions 211 (2018) 541-552 ( abstract )
  89. Scott M. Woodley, Tomas Lazauskas, Malcolm Illingworth, Adam C. Carter and Alexey A. Sokol,
    What is the best or most relevant global minimum for nanoclusters? Predicting, comparing and recycling cluster structures with WASP@N,
    Faraday Discussions 211 (2018) 593-611 ( abstract )
  90. Benoit Dubacq, Alexis Plunder,
    Controls on Trace Element Distribution in Oxides and Silicates,
    Journal of Petrology 59 (2018) 233-256 ( abstract )
  91. A. Duvel, L. M. Morgan, C. Vinod Chandran, P. Heitjans, and D. C. Sayle,
    Formation and Elimination of Anti-site Defects during Crystallization in Perovskite Ba1-xSrxLiF3,
    Crystal Growth & Design 18 (2018) 2093-2099 ( abstract )
  92. Lucy M. Morgan, Marco Molinari, Anna Corrias, and Dean C. Sayle,
    Protecting Ceria Nanocatalysts—The Role of Sacrificial Barriers,
    ACS Applied Materials & Interfaces 10 (2018) 32510-32515 ( abstract )
  93. Sheng-Song Yu et al.,
    Framework of Cytochrome/Vitamin B2 Linker/Graphene for Robust Microbial Electricity Generation,
    ACS Applied Materials & Interfaces 10 (2018) 35090-35098 ( abstract )
  94. Yuan Gao and Baoxing Xu,
    van der Waals Graphene Kirigami Heterostructure for Strain-Controlled Thermal Transparency,
    ACS Nano 12 (2018) 11254-11262 ( abstract )
  95. Khaled O. Sebakhy, Gerardo Vitale, and Pedro Pereira-Almao,
    Dispersed Ni-Doped Aegirine Nanocatalysts for the Selective Hydrogenation of Olefinic Molecules,
    ACS Applied Nano Materials 1 (2018) 6269-6280 ( abstract )
  96. Zhongwei Zhang, Shiqian Hu, Tsuneyoshi Nakayama, Jie Chen, Baowen Lie,
    Reducing lattice thermal conductivity in schwarzites via engineering the hybridized phonon modes,
    Carbon 139 (2018) 289-298 ( abstract )
  97. Mehmet Emin Kilic, Sholeh Alaei,
    Structural properties of β-Fe2Al3 nanorods under compression and torsion: Molecular dynamics simulations,
    Current Applied Physics 18 (2018) 1352-1358 ( abstract )
  98. Rongcheng Wang et al.,
    The effect of Al content on the structural, mechanical, and thermal properties of B2-FeAl and D03-Fe3Al from atomistic study,
    Materials Research Express 5 (2018) 026512 ( abstract )
  99. Serge Vives, Cathy Meunier,
    Static force fields simulations of reduced CeO2 (110) surface: Structure and adsorption of H2O molecule,
    Surface Science 668 (2018) 7-16 ( abstract )
  100. A.F. Sapnik et al.,
    Uniaxial negative thermal expansion and metallophilicity in Cu3[Co(CN)6],
    Journal of Solid State Chemistry 258 (2018) 298-306 ( abstract )
  101. Pirmin Stuble, Simon Peschke, Dirk Johrendt, Caroline Rohr,
    Na7[Fe2S6], Na2[FeS2] and Na2[FeSe2]: New ‘reduced’ sodium chalcogenido ferrates,
    Journal of Solid State Chemistry 258 (2018) 416-430 ( abstract )
  102. Jiehua Wang et al.,
    Molecular dynamic simulation of interstitial oxide ion migration in Pb1-xLaxWO4+x/2 scheelite,
    Journal of Solid State Chemistry 268 (2018) 16-21 ( abstract )
  103. Andrzej Kolezynski, Magdalena Krol, Mikolaj Zychowicz,
    The structure of geopolymers - Theoretical studies,
    Journal of Molecular Structure 1163 (2018) 465-471 ( abstract )
  104. Jie Peng, Peter W. Chung, Madan Dubey, Raju R. Namburu,
    Tunable electron and phonon properties of folded single-layer molybdenum disulfide,
    Nano Research 11 (2018) 1541-1553 ( abstract )
  105. O. V. Merkulov et al.,
    Defect formation, ordering, and transport in SrFe1-xSixO3-δ (x = 0.05-0.20),
    Journal of Solid State Electrochemistry 22 (2018) 727-737 ( abstract )
  106. Ceilidh F. Armer et al.,
    Enhanced electrochemical performance of electrospun V2O5 fibres doped with redox-inactive metals,
    Journal of Solid State Electrochemistry 22 (2018) 3703-3716 ( abstract )
  107. Lin Zhu, Ya-Ru Zeng, Jing Wen, Lin Li, Tai-Min Cheng,
    Structural and electrochemical properties of Na2FeSiO4 polymorphs for sodium-ion batteries,
    Electrochimica Acta 292 (2018) 190-198 ( abstract )
  108. Djordje Medarevic, Jelena Djuris, Svetlana Ibric, Miodrag Mitric, Kyriakos Kachrimanis,
    Optimization of formulation and process parameters for the production of carvedilol nanosuspension by wet media milling,
    International Journal of Pharmaceutics 540 (2018) 150-161 ( abstract )
  109. Hsin-Yi Lai, Yen-Hsin Chan, Cha’o-Kuang Chen,
    Enhancement of ion conductivity for doped electrolytes in SOFC by MD modeling,
    Computational Materials Science 144 (2018) 265-272 ( abstract )
  110. Yen-Hsin Chan, Hsin-Yi Lai, Cha’o-Kuang Chen,
    Enhancing oxygen iron conductivity of 8YSZ electrolytes in SOFC by doping with Fe2O3,
    Computational Materials Science 147 (2018) 1-6 ( abstract )
  111. Yifang Ouyang et al.,
    An interatomic potential for simulation of defects and phase change of zirconium,
    Computational Materials Science 147 (2018) 7-17 ( abstract )
  112. Atreyi Dasmahapatra, Peter Kroll,
    Modeling amorphous silicon nitride: A comparative study of empirical potentials,
    Computational Materials Science 148 (2018) 165-175 ( abstract )
  113. Sahar Ramin Gul, Matiullah Khan, Yi Zeng, Bo Wu,
    Understanding the improved stability and reduced thermal conductivity of yttria stabilized zirconia: A combined experimental and atomistic modeling study,
    Computational Materials Science 153 (2018) 208-216 ( abstract )
  114. Nalaka Samaraweera, Kin L Chan and Kumar Mithraratne,
    Reduced thermal conductivity of nanotwinned random layer structures: a promising nanostructuring towards efficient Si and Si/Ge thermoelectric materials,
    Journal of Physics D: Applied Physics 51 (2018) 204006 ( abstract )
  115. Inga Jonane, Andris Anspoks and Alexei Kuzmin,
    Advanced approach to the local structure reconstruction and theory validation on the example of the W L3-edge extended x-ray absorption fine structure of tungsten,
    Modelling and Simulation in Materials Science and Engineering 26 (2018) 025004 ( abstract )
  116. Arun Kumar et al.,
    Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study,
    Modelling and Simulation in Materials Science and Engineering 26 (2018) 035012 ( abstract )
  117. Chris E. Mohn,
    Predicting cation ordering in MgAl2O4 using genetic algorithms and density functional theory,
    Materials and Manufacturing Processes 33 (2018) 174-179 ( abstract )
  118. Mun-Hyok Ri et al.,
    Ab initio Investigation of Adsorption Characteristics of Bisphosphonates on Hydroxyapatite (001) Surface,
    Journal of Materials Science 53 (2018) 4252-4261 ( abstract )
  119. Manan Dholakia, Sharat Chandra, S. Mathi Jaya,
    Properties of Y2TiO5 and Y2Ti2O7 crystals: Development of novel interatomic potentials,
    Journal of Alloys and Compounds 739 (2018) 1037-1047 ( abstract )
  120. Hongquan Song et al.,
    Investigating effect of disorder degree on thermodynamic properties in Cu3Au alloy from pseudo-atomic potentials,
    Journal of Alloys and Compounds 740 (2018) 288-293 ( abstract )
  121. Romel M. Araujo, Mario E. G. Valerio and Robert A. Jackson,
    Computer Modelling of Hafnium Doping in Lithium Niobate,
    Crystals 8 (2018) 123 ( abstract )
  122. G. Anand, Alex P. Wynn, Christopher M. Handley, Colin L. Freeman,
    Phase stability and distortion in high-entropy oxides,
    Acta Materialia 146 (2018) 119-125 ( abstract )
  123. M.W.D. Cooper, C.R. Stanek, D.A. Andersson,
    The role of dopant charge state on defect chemistry and grain growth of doped UO2,
    Acta Materialia 150 (2018) 403-413 ( abstract )
  124. S.C. Westmoreland et al.,
    Multiscale model approaches to the design of advanced permanent magnets,
    Scripta Materialia 148 (2018) 56-62 ( abstract )
  125. Haiwu Zhang, Hong Yan, Xiaobing Li, Haosu Luo,
    Electrical properties, defect chemistry and local lattice relaxation in Nb2O5 modified 0.94(Na0.5Bi0.5)TiO3-0.06BaTiO3 ferroelectrics,
    Scripta Materialia 156 (2018) 32-36 ( abstract )
  126. Xiaojing Yang, Xiaobing Liu & Shihua Ding,
    The defect and dielectric properties of Nb and Mn co-doping BaTiO3 ceramics,
    Ferroelectrics 533 (2018) 132-138 ( abstract )
  127. X.-Y. Liu, D. A. Andersson,
    Revisiting the diffusion mechanism of helium in UO2: A DFT+U study,
    Journal of Nuclear Materials 498 (2018) 373-377 ( abstract )
  128. M.W.D. Cooper, S.T. Murphy, D.A. Andersson,
    The defect chemistry of UO2±x from atomistic simulations,
    Journal of Nuclear Materials 504 (2018) 251-260 ( abstract )
  129. Marcos V.dos.S. Rezende, Paulo J.R. Montes, Mario E.G. Valerio, Robert A. Jackson,
    A computational and spectroscopic study of Dy3+ doped BaAl2O4 phosphors,
    Optical Materials 83 (2018) 328-332 ( abstract )
  130. Yueh-Ting Shih, Jau-Ho Jean,
    Composition-structure-properties relationship of lithium-calcium borosilicate glasses studied by molecular dynamics simulation,
    Ceramics International 44 (2018) 11554-11561 ( abstract )
  131. V. B. Dudnikova, E. V. Zharikov,
    Simulation of Simple and Complex Gadolinium Molybdates by the Interatomic Potential Method,
    Crystallography Reports 63 (2018) 166-171 ( abstract )
  132. N. A. Kuzmina, I. L. Svetlov, E. I. Marchenko,
    Calculated Location of Carbon and Boron Atoms in the Crystal Structures of α- and γ-Nb5Si3,
    Russian Metallurgy (2018) 655-662 ( abstract )
  133. A. V. Bandura, S. I. Lukyanov, R. A. Evarestov, D. D. Kuruch,
    Calculation of Young’s Modulus of MoS2-Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory,
    Physics of the Solid State 60 (2018) 2551-2558 ( abstract )
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    Structure determination and crystal chemistry of large repeat mixed-layer hexaferrites,
    IUCrJ 5 (2018) 681-698 ( abstract )
  135. Florian F. Krause et al.,
    Using molecular dynamics for multislice TEM simulation of thermal diffuse scattering in AlGaN,
    Ultramicroscopy 189 (2018) 124-135 ( abstract )
  136. Andrei V. Bandura, Sergey I. Lukyanov, Robert A. Evarestov,
    Temperature dependence of thermodynamic properties of MoS2 monolayer and single-wall nanotubes: Application of the developed three-body force field,
    Journal of Molecular Graphics and Modelling 85 (2018) 212-222 ( abstract )
  137. Rengarajan Shanmugam, Qian Chen, Wei Lai,
    Structural study of Na2/3[Ni1/3Ti2/3]O2 using neutron diffraction and atomistic simulations,
    Solid State Ionics 314 (2018) 17-24 ( abstract )
  138. David S.D.Gunn, John A.Purton, Sebastian Metz,
    Monte Carlo simulations of gadolinium doped ceria surfaces,
    Solid State Ionics 324 (2018) 128-137 ( abstract )
  139. N. Kuganathan, A. Kordatos, M.E. Fitzpatrick, R.V. Vovk, A. Chroneos,
    Defect process and lithium diffusion in Li2TiO3,
    Solid State Ionics 327 (2018) 93-98 ( abstract )
  140. Hiroshi Kojitani et al.,
    Thermodynamic investigation of the phase equilibrium boundary between TiO2 rutile and its α-PbO2-type high-pressure polymorph,
    Physics and Chemistry of Minerals 45 (2018) 963-980 ( abstract )
  141. Jose Angel Martinez-Gonzalez, Javier Navarro-Ruiz and Albert Rimola,
    Multiscale Computational Simulation of Amorphous Silicates’ Structural, Dielectric, and Vibrational Spectroscopic Properties,
    Minerals 8 (2018) 353 ( abstract )
  142. Junfang Zhang, Marina Pervukhina, Michael B. Clennell,
    Nanoscale Elastic Properties of Dry and Wet Smectite,
    Clays and Clay Minerals 66 (2018) 209-219 ( abstract )
  143. Guoqing Geng et al.,
    Preferred orientation of calcium aluminosilicate hydrate induced by confined compression,
    Cement and Concrete Research 113 (2018) 186-196 ( abstract )
  144. V. L. Vinograd,
    Thermodynamics of the solid solution - Aqueous solution system (Ba,Sr,Ra)SO4 + H2O: I. The effect of strontium content on radium uptake by barite,
    Applied Geochemistry 89 (2018) 59-74 ( abstract )
  145. V. L. Vinograd,
    Thermodynamics of the solid solution - Aqueous solution system (Ba,Sr,Ra)SO4 + H2O: II. Radium retention in barite-type minerals at elevated temperatures,
    Applied Geochemistry 93 (2018) 190-208 ( abstract )
  146. Sarah R. Whittleton et al.,
    Effect of Ge/Si substitutions on the local geometry of Si framework sites in zeolites: A combined high resolution 29Si MAS NMR and DFT/MM study on zeolite Beta polymorph C (BEC),
    Microporous and Mesoporous Materials 267 (2018) 124-133 ( abstract )
  147. Sabrina M. de Freitas, Marcos V. dos S. Rezende,
    Effect of europium concentration on its distribution in the host sites of lithium tantalite,
    Journal of Physics and Chemistry of Solids 112 (2018) 158-162 ( abstract )
  148. Yu Sun, Tingyu Liu, Qiuxiang Chang, Changmin Ma,
    Study on the intrinsic defects in tin oxide with first-principles method,
    Journal of Physics and Chemistry of Solids 115 (2018) 228-232 ( abstract )
  149. Hisham M. Widatallah, Muataz S. Al-Barwani, Elaine. A. Moore, Mohamed E. Elzain,
    Atomistic and ab initio DFT modelling of the defect structures in Al3+/Cr3+-doped and co-doped Y3Fe5O12,
    Journal of Physics and Chemistry of Solids 119 (2018) 100-106 ( abstract )
  150. Yohandys A. Zulueta, Minh Tho Nguyen,
    Multisite occupation of divalent dopants in barium and strontium titanates,
    Journal of Physics and Chemistry of Solids 121 (2018) 151-156 ( abstract )
  151. C. Skelland et al.,
    Probability Distribution of Substituted Titanium in RT12(R = Nd and Sm; T = Fe and Co) Structures,
    IEEE Transactions on Magnetics 54 (2018) 2103405 ( abstract )
  152. Y. Zheng, A. Zaoui,
    Mechanical behavior in hydrated Na-montmorillonite clay,
    Physica A: Statistical Mechanics and its Applications 505 (2018) 582-590 ( abstract )
  153. Shin Kiyohara, Teruyasu Mizoguchi,
    Effective search for stable segregation configurations at grain boundaries with data-mining techniques,
    Physica B: Condensed Matter 532 (2018) 9-14 ( abstract )
  154. Shun Kikuchi, Hiromi Oda, Shin Kiyohara, Teruyasu Mizoguchi,
    Bayesian optimization for efficient determination of metal oxide grain boundary structures,
    Physica B: Condensed Matter 532 (2018) 24-28 ( abstract )
  155. Peng-Xian Lu, Man-Man Lu, Chun Kong, Meng Zhang, Zhi-Wei Zhao,
    Thermoelectric transport calculation of Si nanoclusters with different geometric shapes,
    Micro & Nano Letters 13 (2018) 87-92 ( abstract )
  156. G.F. da C. Bispo, R.A. Jackson, M.E.G. Valerio,
    Modelling of Intrinsic Defects in CaYAl3O7,
    Acta Physica Polonica A 133 (2018) 781-784 ( abstract )
  157. M. M. Achouri, N. Ziani, R. Bouamrane, A. Abderrahmane,
    Molecular dynamics investigation of structures and the potentials of para tellurite (α-TeO2) and europium oxide (Eu2O3) materials by aiming the effect of Eu3+ low doping in α-TeO2 on the mechanical and structural properties,
    Indian Journal of Physics 92 (2018) 1373-13844 ( abstract )
  158. Inki Jeong, Young-Gui Yoon,
    Lattice Thermal Conductivity Calculation of Sb2Te3 using Molecular Dynamics Simulations,
    Journal of the Korean Physical Society 73 (2018) 1541-1545 ( abstract )
  159. A F Mazibuko, H R Chauke, P E Ngoepe and C R A Catlow,
    Interatomic potential parameters for Li-Cl-Ti interaction,
    IOP Conference Series: Materials Science and Engineering 430 (2018) 012016 ( abstract )

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