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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. 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 )
  3. 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 )
  4. Isaac M. Felix & Luiz Felipe C. Pereira,
    Thermal Conductivity of Graphene-hBN Superlattice Ribbons,
    Scientific Reports 8 (2018) 2737 ( abstract )
  5. Navaratnarajah Kuganathan, Poobalasuntharam Iyngaran & Alexander Chroneos,
    Lithium diffusion in Li5FeO4,
    Scientific Reports 8 (2018) 5832 ( abstract )
  6. Apostolos Kordatos, Navaratnarajah Kuganathan, Nikolaos Kelaidis, Poobalasuntharam Iyngaran & Alexander Chroneos,
    Defects and lithium migration in Li2CuO2,
    Scientific Reports 8 (2018) 6754 ( abstract )
  7. Navaratnarajah Kuganathan, Sashikesh Ganeshalingam & Alexander Chroneos,
    Defects, Dopants and Lithium Mobility in Li9V3(P2O7)3(PO4)2,
    Scientific Reports 8 (2018) 8140 ( abstract )
  8. 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 )
  9. Jaeyun Moon, Benoit Latour, and Austin J. Minnich,
    Propagating elastic vibrations dominate thermal conduction in amorphous silicon,
    Physical Review B 97 (2018) 024201 ( abstract )
  10. 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 )
  11. 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 )
  12. 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 )
  13. 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 )
  14. 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 )
  15. 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 )
  16. 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 )
  17. 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 )
  18. 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 )
  19. Fei Chen et al.,
    Origin of the Phase Transition in Lithium Garnets,
    Journal of Physical Chemistry C 122 (2018) 1963–1972 ( abstract )
  20. 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 )
  21. 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 )
  22. 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 )
  23. 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 )
  24. 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 )
  25. 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 )
  26. 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 )
  27. 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 )
  28. 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 )
  29. 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 )
  30. 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 )
  31. 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 )
  32. 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 )
  33. 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 )
  34. 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 )
  35. 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 )
  36. Tomas Lazauskas et al.,
    Thermodynamically accessible titanium clusters TiN, N = 2–32,
    Physical Chemistry Chemical Physics 20 (2018) 13962-13973 ( abstract )
  37. Michiel De Prins et al.,
    EU-7 zeolite: a synthetic BIK type zeolite with high hydrothermal stability,
    Chemical Communications 54 (2018) 5626-5629 ( abstract )
  38. 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 )
  39. Benoit Dubacq, Alexis Plunder,
    Controls on Trace Element Distribution in Oxides and Silicates,
    Journal of Petrology 59 (2018) 233-256 ( abstract )
  40. 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 )
  41. 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 )
  42. 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 )
  43. 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 )
  44. 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 )
  45. Andrzej Kolezynski, Magdalena Krol, Mikolaj Zychowicz,
    The structure of geopolymers – Theoretical studies,
    Journal of Molecular Structure 1163 (2018) 465-471 ( abstract )
  46. 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 )
  47. 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 )
  48. 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 )
  49. 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 )
  50. Atreyi Dasmahapatra, Peter Kroll,
    Modeling amorphous silicon nitride: A comparative study of empirical potentials,
    Computational Materials Science 148 (2018) 165-175 ( abstract )
  51. 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 )
  52. 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 )
  53. 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 )
  54. Chris E. Mohn,
    Predicting cation ordering in MgAl2O4 using genetic algorithms and density functional theory,
    Materials and Manufacturing Processes 33 (2018) 174-179 ( abstract )
  55. 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 )
  56. 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 )
  57. 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 )
  58. Romel M. Araujo, Mario E. G. Valerio and Robert A. Jackson,
    Computer Modelling of Hafnium Doping in Lithium Niobate,
    Crystals 8 (2018) 123 ( abstract )
  59. 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 )
  60. 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 )
  61. S.C. Westmoreland et al.,
    Multiscale model approaches to the design of advanced permanent magnets,
    Scripta Materialia 148 (2018) 56-62 ( abstract )
  62. 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 )
  63. 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 )
  64. 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 )
  65. 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 )
  66. Florian F. Krause et al.,
    Using molecular dynamics for multislice TEM simulation of thermal diffuse scattering in AlGaN,
    Ultramicroscopy 189 (2018) 124-135 ( abstract )
  67. 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 )
  68. 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 )
  69. 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 )
  70. 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 )
  71. 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 )
  72. 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 )
  73. 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 )
  74. 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 )
  75. 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 )
  76. 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 )

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