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 - 2017

  1. C. Collins et al.,
    Accelerated discovery of two crystal structure types in a complex inorganic phase field,
    Nature 546 (2017) 280 ( abstract )
  2. Guoqing Geng, Rupert J. Myers, Mohammad Javad Abdolhosseini Qomi & Paulo J. M. Monteiro,
    Densification of the interlayer spacing governs the nanomechanical properties of calcium-silicate-hydrate,
    Scientific Reports 7 (2017) 10986 ( abstract )
  3. Ashutosh Giri & Patrick E. Hopkins,
    Role of interfacial mode coupling of optical phonons on thermal boundary conductance,
    Scientific Reports 7 (2017) 11011 ( abstract )
  4. Liang Chen, Niru Kumari, and Yu Hou,
    Thermal resistances of crystalline and amorphous few-layer oxide thin films,
    AIP Advances 7 (2017) 115205 ( abstract )
  5. Yun Zhou, Ali Morshedifard, Jaeho Lee, and Mohammad Javad Abdolhosseini Qomi,
    The contribution of propagons and diffusons in heat transport through calcium-silicate-hydrates,
    Applied Physics Letters 110 (2017) 043104 ( abstract )
  6. Ashutosh Giri, Jeffrey L. Braun, John A. Tomko, and Patrick E. Hopkins,
    Reducing the thermal conductivity of chemically ordered binary alloys below the alloy limit via the alteration of phonon dispersion relations,
    Applied Physics Letters 110 (2017) 233112 ( abstract )
  7. Yue-Yang Liu, Bo-Lin Li, Shi-Zhang Chen, Xiangwei Jiang, and Ke-Qiu Chen,
    Effect of room temperature lattice vibration on the electron transport in graphene nanoribbons,
    Applied Physics Letters 111 (2017) 133107 ( abstract )
  8. Sadanandam Namsani, Sushil Auluck, and Jayant K. Singh,
    Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport,
    Applied Physics Letters 111 (2017) 163903 ( abstract )
  9. Kiarash Gordiz and Asegun Henry,
    Phonon transport at interfaces between different phases of silicon and germanium,
    Journal of Applied Physics 121 (2017) 025102 ( abstract )
  10. Zuyuan Wang and Xiulin Ruan,
    On the domain size effect of thermal conductivities from equilibrium and nonequilibrium molecular dynamics simulations,
    Journal of Applied Physics 121 (2017) 044301 ( abstract )
  11. Ting Tan et al.,
    Large anisotropic thermal conductivity and excellent thermoelectric properties observed in carbon foam,
    Journal of Applied Physics 122 (2017) 024304 ( abstract )
  12. Cheng Shao, Qingyuan Rong, Ming Hu, and Hua Bao,
    Probing phonon–surface interaction by wave-packet simulation: Effect of roughness and morphology,
    Journal of Applied Physics 122 (2017) 155104 ( abstract )
  13. M. Darvish Ganji, Sh. Mirzaei & Z. Dalirandeh,
    Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives,
    Scientific Reports 7 (2017) 4669 ( abstract )
  14. Yi Liu et al.,
    Thermal Conductance of the 2D MoS2/h-BN and graphene/h-BN Interfaces,
    Scientific Reports 7 (2017) 43886 ( abstract )
  15. Jirka Hlinka, Marek Paściak, Sabine Korbel, and Pavel Marton,
    Terahertz-Range Polar Modes in Domain-Engineered BiFeO3,
    Physical Review Letters 119 (2017) 057604 ( abstract )
  16. J. B. J. Chapman, R. E. Cohen, A. V. Kimmel, and D. M. Duffy,
    Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling,
    Physical Review Letters 119 (2017) 177602 ( abstract )
  17. Yue-Yu Zhang et al.,
    Origin of the type-II band offset between rutile and anatase titanium dioxide: Classical and quantum-mechanical interactions between O ions,
    Physical Review B 95 (2017) 155308 ( abstract )
  18. Esteban Rucavado et al.,
    Enhancing the optoelectronic properties of amorphous zinc tin oxide by subgap defect passivation: A theoretical and experimental demonstration,
    Physical Review B 95 (2017) 245204 ( abstract )
  19. Andrew H. Nguyen, Conrad W. Rosenbrock, C. Shane Reese, and Gus L. W. Hart,
    Robustness of the cluster expansion: Assessing the roles of relaxation and numerical error,
    Physical Review B 96 (2017) 014107 ( abstract )
  20. Lei Feng et al.,
    Phonon-interference resonance effects by nanoparticles embedded in a matrix,
    Physical Review B 96 (2017) 220301 ( abstract )
  21. Yu-Ping Zhou & Jin-Wu Jiang,
    Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential,
    Scientific Reports 7 (2017) 45516 ( abstract )
  22. Laura A. Swansbury, Gavin Mountjoy, Xiaojing Chen, Natalia Karpukhina, and Robert Hill,
    Modeling the Onset of Phase Separation in CaO–SiO2–CaCl2 Chlorine-Containing Silicate Glasses,
    Journal of Physical Chemistry B 121 (2017) 5647-5653 ( abstract )
  23. Paula Gomez-Alvarez, A. Rabdel Ruiz-Salvador, Said Hamad, and Sofia Calero,
    Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited,
    Journal of Physical Chemistry C 121 (2017) 4462-4470 ( abstract )
  24. Jolla Kullgren et al.,
    Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D,
    Journal of Physical Chemistry C 121 (2017) 4593-4607 ( abstract )
  25. Alfonso Pedone, Federico Palazzetti, and Vincenzo Barone,
    Models of Aged Magnesium–Silicate–Hydrate Cements Based on the Lizardite and Talc Crystals: A Periodic DFT-GIPAW Investigation,
    Journal of Physical Chemistry C 121 (2017) 7319-7330 ( abstract )
  26. Vishnu Sresht et al.,
    Quantitative Modeling of MoS2–Solvent Interfaces: Predicting Contact Angles and Exfoliation Performance using Molecular Dynamics,
    Journal of Physical Chemistry C 121 (2017) 9022-9031 ( abstract )
  27. Miquel Royo, Aleandro Antidormi, and Riccardo Rurali,
    A Thermal Switch for Coherent Phonons Based on a Molecular Junction,
    Journal of Physical Chemistry C 121 (2017) 10571-10576 ( abstract )
  28. Maxime Pouvreau, Jeffery A. Greathouse, Randall T. Cygan, and Andrey G. Kalinichev,
    Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms,
    Journal of Physical Chemistry C 121 (2017) 14757-14771 ( abstract )
  29. Jolla Kullgren, Matthew J. Wolf, Pavlin D. Mitev, Kersti Hermansson, and Wim J. Briels,
    DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111),
    Journal of Physical Chemistry C 121 (2017) 15127-15134 ( abstract )
  30. David Mora-Fonz et al.,
    Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case,
    Journal of Physical Chemistry C 121 (2017) 16831-16844 ( abstract )
  31. D. L Cortie et al.,
    Time-Disordered Crystal Structure of AlPO4-5,
    Journal of Physical Chemistry C 121 (2017) 18762-18770 ( abstract )
  32. Y. A. Zulueta, T. C. Lim, and J. A. Dawson,
    Defect Clustering in Rare-Earth-Doped BaTiO3 and SrTiO3 and Its Influence on Dopant Incorporation,
    Journal of Physical Chemistry C 121 (2017) 23642–23648 ( abstract )
  33. A. Silvestri et al.,
    A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment,
    Journal of Physical Chemistry C 121 (2017) 24025–24035 ( abstract )
  34. Shigeharu Ito et al.,
    High electrical conductivity in Ba2In2O5 brownmillerite based materials induced by design of a Frenkel defect structure,
    RSC Advances 7 (2017) 4688-4696 ( abstract )
  35. Liang Chen, Niru Kumari, Shuangtao Chen and Yu Hou,
    Thermal conductivity of multilayer dielectric films from molecular dynamics simulations,
    RSC Advances 7 (2017) 26194-26201 ( abstract )
  36. Shuai Chang, Hoi-Gu Jang, Kwan-Young Lee and Sung June Cho,
    Three-dimensional crystal structure of novel aluminophosphate PST-5 solved using a powder charge flipping method,
    RSC Advances 7 (2017) 38631-38638 ( abstract )
  37. Daniel Mutter, Daniel F. Urban and Christian Elsasser,
    Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation,
    MRS Advances 2 (2017) 483-489 ( abstract )
  38. George Day, Geoffrey L. Cutts, Tzu-Yu Chen, Joseph A. Hriljac and Yina Guo,
    The Solubility of Ba in a New Cs Waste Form, Cs2TiNb6O18,
    MRS Advances 2 (2017) 723-728 ( abstract )
  39. Isaac Alcon, Daniel Reta, Iberio de P. R. Moreira and Stefan T. Bromley,
    Design of multi-functional 2D open-shell organic networks with mechanically controllable properties,
    Chemical Science 8 (2017) 1027-1039 ( abstract )
  40. Monica Gimenez-Marques et al.,
    Gas confinement in compartmentalized coordination polymers for highly selective sorption,
    Chemical Science 8 (2017) 3109-3120 ( abstract )
  41. Jacob C. Buchanan et al.,
    Structural convergence properties of amorphous InGaZnO4 from simulated liquid-quench methods,
    Dalton Transactions 46 (2017) 15311-15316 ( abstract )
  42. Junran Lu, Lin Li, Hongxiao Cao, Yi Li and Jihong Yu,
    Screening out unfeasible hypothetical zeolite structures via the closest non-adjacent O-O pairs,
    Physical Chemistry Chemical Physics 19 (2017) 1276-1280 ( abstract )
  43. C. M. Handley and C. L. Freeman,
    A new potential for methylammonium lead iodide,
    Physical Chemistry Chemical Physics 19 (2017) 2313-2321 ( abstract )
  44. Lee Loong Wong, Haomin Chen and Stefan Adams,
    Design of fast ion conducting cathode materials for grid-scale sodium-ion batteries,
    Physical Chemistry Chemical Physics 19 (2017) 7506-7523 ( abstract )
  45. Masoud Darvish Ganji and Razieh Dodangeh,
    Hydrogen purification performance of a nanoporous hexagonal boron nitride membrane: molecular dynamics and first-principle simulations,
    Physical Chemistry Chemical Physics 19 (2017) 12032-12044 ( abstract )
  46. Emilia Olsson, Xavier Aparicio-Angles and Nora H. de Leeuw,
    A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1−xAxCoO3 and Sm1−xAxCoO3−x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodes,
    Physical Chemistry Chemical Physics 19 (2017) 13960-13969 ( abstract )
  47. Taku Matsuoka, Laurent Baumes, Naonobu Katada, Abhijit Chatterjee and German Sastre,
    Selecting strong Bronsted acid zeolites through screening from a database of hypothetical frameworks,
    Physical Chemistry Chemical Physics 19 (2017) 14702-14707 ( abstract )
  48. Ricardo D. S. Santos and Marcos V. dos S. Rezende,
    Doping disorder and the reduction–doping process in LiSrPO4,
    Physical Chemistry Chemical Physics 19 (2017) 27731-27738 ( abstract )
  49. Jonathan Severin and Philippe Jund,
    Thermal conductivity calculation in anisotropic crystals by molecular dynamics: Application to α−Fe2O3,
    The Journal of Chemical Physics 146 (2017) 054505 ( abstract )
  50. Marcel Schie, Michael P. Muller, Martin Salinga, Rainer Waser, and Roger A. De Souza,
    Ion migration in crystalline and amorphous HfOx,
    The Journal of Chemical Physics 146 (2017) 094508 ( abstract )
  51. Antoni Macia Escatllar, Piero Ugliengo, and Stefan T. Bromley,
    Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields,
    The Journal of Chemical Physics 146 (2017) 224704 ( abstract )
  52. Laura A. Swansbury and Gavin Mountjoy,
    A fully tetrahedral and highly corner-sharing network model of ZnCl2 glass and its comparison to SiO2 glass,
    The Journal of Chemical Physics 147 (2017) 044502 ( abstract )
  53. Carlos E. Hernandez-Tamargo, Alberto Roldan, Phuti E. Ngoepe and Nora H. de Leeuw,
    Periodic modeling of zeolite Ti-LTA,
    The Journal of Chemical Physics 147 (2017) 074701 ( abstract )
  54. Damien E. Coupry, Matthew A. Addicoat, and Thomas Heine,
    Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes,
    The Journal of Chemical Physics 147 (2017) 161705 ( abstract )
  55. Paul C. M. Fossati and Robin W. Grimes,
    Cation ordering and oxygen transport behaviour in Sr1−3x/2LaxTiO3 perovskites,
    Journal of Materials Chemistry A 5 (2017) 5321-5331 ( abstract )
  56. Jessica K. Bristow, Keith T. Butler, Katrine L. Svane, Julian D. Gale and Aron Walsh,
    Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2,
    Journal of Materials Chemistry A 5 (2017) 6226-6232 ( abstract )
  57. Jennifer Heath, Hungru Chen and M. Saiful Islam,
    MgFeSiO4 as a potential cathode material for magnesium batteries: ion diffusion rates and voltage trends,
    Journal of Materials Chemistry A 5 (2017) 13161-13167 ( abstract )
  58. Yumi H. Ikuhara et al.,
    Atomic level changes during capacity fade in highly oriented thin films of cathode material LiCoPO4,
    Journal of Materials Chemistry A 5 (2017) 9329-9338 ( abstract )
  59. M. Bruno, F. R. Massaro and M. Rubbo,
    A new computational approach to the study of epitaxy: the calcite/dolomite case,
    CrystEngComm 19 (2017) 3939-3946 ( abstract )
  60. Min Gao et al.,
    Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks,
    Molecular Systems Design & Engineering 2 (2017) 457-469 ( abstract )
  61. Tomas Lazauskas, Alexey A. Sokol and Scott M. Woodley,
    An efficient genetic algorithm for structure prediction at the nanoscale,
    Nanoscale 9 (2017) 3850-3864 ( abstract )
  62. Wenqian Xu, Qiang Zhu and Chunhua (Tony) Hu,
    The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space,
    Angewandte Chemie International Edition 56 (2017) 2030-2034 ( abstract )
  63. Jingxiang Yang et al.,
    DDT Polymorphism and the Lethality of Crystal Forms,
    Angewandte Chemie International Edition 56 (2017) 10165-10169 ( abstract )
  64. Juliette Billaud et al.,
    Evidence of Enhanced Ion Transport in Li-Rich Silicate Intercalation Materials,
    Advanced Energy Materials 7 (2017) 1601043 ( abstract )
  65. Yanhao Dong, Liang Qi, Ju Li, I-Wei Chen,
    A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape,
    Acta Materialia 127 (2017) 73-84 ( abstract )
  66. Wei Li Cheah, David W. McComb, Michael W. Finnis,
    Structure and ionic diffusivity in an yttria-stabilised zirconia/strontium titanate multilayer,
    Acta Materialia 129 (2017) 388-397 ( abstract )
  67. Jie Fu, Xiaoqing Li, Borje Johansson, Jijun Zhao,
    Improved Finnis-Sinclair potential for vanadium-rich V–Ti–Cr ternary alloys,
    Journal of Alloys and Compounds 705 (2017) 369-375 ( abstract )
  68. N. Huittinen et al.,
    Probing structural homogeneity of La1-xGdxPO4 monazite-type solid solutions by combined spectroscopic and computational studies,
    Journal of Nuclear Materials 486 (2017) 148-157 ( abstract )
  69. Richard Skelton, Andrew M. Walker,
    Peierls-Nabarro modeling of dislocations in UO2,
    Journal of Nuclear Materials 495 (2017) 202-210 ( abstract )
  70. Alessandro Turrina et al.,
    STA-20: An ABC-6 Zeotype Structure Prepared by Co-Templating and Solved via a Hypothetical Structure Database and STEM-ADF Imaging,
    Chemistry of Materials 29 (2017) 2180-2190 ( abstract )
  71. David Mora-Fonz et al.,
    Why Are Polar Surfaces of ZnO Stable?
    Chemistry of Materials 29 (2017) 5306-5320 ( abstract )
  72. Jack D. Evans and Francois-Xavier Coudert,
    Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning,
    Chemistry of Materials 29 (2017) 7833-7839 ( abstract )
  73. Felicity H. Taylor, John Buckeridge, and C. Richard A. Catlow,
    Screening Divalent Metals for A- and B-Site Dopants in LaFeO3,
    Chemistry of Materials 29 (2017) 8147-8157 ( abstract )
  74. J. K. Christie, N. H. de Leeuw,
    Effect of strontium inclusion on the bioactivity of phosphate-based glasses,
    Journal of Materials Science 52 (2017) 9014-9022 ( abstract )
  75. Ben Huang, Pengcheng Zhai, Xuqiu Yang, Guodong Li,
    Effects of Mass Fluctuation on Thermal Transport Properties in Bulk Bi2Te3,
    Journal of Electronic Materials 46 (2017) 2797-2806 ( abstract )
  76. Satoshi Tominaka, Kohsaku Kawakami , Mayuko Fukushima, and Aoi Miyazaki,
    Physical Stabilization of Pharmaceutical Glasses Based on Hydrogen Bond Reorganization under Sub-Tg Temperature,
    Molecular Pharmaceutics 14 (2017) 264-273 ( abstract )
  77. F. Toziopoulou, M. Malamatari, I. Nikolakakis, K. Kachrimanis,
    Production of aprepitant nanocrystals by wet media milling and subsequent solidification,
    International Journal of Pharmaceutics 533 (2017) 324-334 ( abstract )
  78. Janis Timoshenko, Anatoly I. Frenkel,
    Probing structural relaxation in nanosized catalysts by combining EXAFS and reverse Monte Carlo methods,
    Catalysis Today 280 (2017) 274-282 ( abstract )
  79. Jung Cho et al.,
    Embedded Isoreticular Zeolites: Concept and Beyond,
    Chemistry - A European Journal 23 (2017) 15922-15929 ( abstract )
  80. Payam Norouzzadeh and David J Singh,
    Thermal conductivity of single-layer WSe2 by a Stillinger–Weber potential,
    Nanotechnology 28 (2017) 075708 ( abstract )
  81. Mat Tolladay, Dmitry Ivanov, Neil L Allan and Fabrizio Scarpa,
    Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics,
    Nanotechnology 28 (2017) 355705 ( abstract )
  82. Xue-Kun Chen, Jun Liu, Dan Du and Ke-Qiu Chen,
    Anomalous thermal conductance of graphyne under lower temperature,
    Journal of Physics: Condensed Matter 29 (2017) 455702 ( abstract )
  83. Aleandro Antidormi, Miquel Royo and Riccardo Rurali,
    Electron and phonon transport in twisted graphene nanoribbons,
    Journal of Physics D: Applied Physics 50 (2017) 234005 ( abstract )
  84. Xue-Kun Chen, Chang-Yong Chen, Jun Liu and Ke-Qiu Chen,
    Remarkable reduction of thermal conductivity in graphyne nanotubes by local resonance,
    Journal of Physics D: Applied Physics 50 (2017) 345301 ( abstract )
  85. H Nakotte et al.,
    Pair distribution function analysis applied to decahedral gold nanoparticles,
    Physica Scripta 92 (2017) 114002 ( abstract )
  86. N.D. Afify, G. Mountjoy, R. Haworth,
    Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2,
    Computational Materials Science 128 (2017) 75-80 ( abstract )
  87. Emmanouil Symianakis, Anthony Kucernak,
    Embedded atom method interatomic potentials fitted upon density functional theory calculations for the simulation of binary Pt-Ni nanoparticles,
    Computational Materials Science 133 (2017) 185-193 ( abstract )
  88. Yohandys A. Zulueta, Mathy Froeyen, Minh Tho Nguyen,
    Structural properties and mechanical stability of lithium-ion based materials. A theoretical study,
    Computational Materials Science 136 (2017) 271-279 ( abstract )
  89. Han Xie, Xiaokun Gu, Hua Bao,
    Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity,
    Computational Materials Science 138 (2017) 368-376 ( abstract )
  90. Steffen Lid, Susan Koppen, Lucio Colombi Ciacchi,
    Creation of models and parametrization of a classical force field for amorphous Al2O3/water interfaces based on Density Functional Theory,
    Computational Materials Science 140 (2017) 307-314 ( abstract )
  91. Patrick Avery, Eva Zurek,
    RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups,
    Computer Physics Communications 213 (2017) 208-216 ( abstract )
  92. Andi Cuko, Antoni Macia, Monica Calatayud, Stefan T. Bromley,
    Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach,
    Computational and Theoretical Chemistry 1102 (2017) 38-43 ( abstract )
  93. Susanne G.E.T. Escher, Tomas Lazauskas, Martijn A. Zwijnenburg, Scott M. Woodley,
    Structure prediction of (BaO)n nanoclusters for n≤24 using an evolutionary algorithm,
    Computational and Theoretical Chemistry 1107 (2017) 74-81 ( abstract )
  94. Salvatore Cosseddu and Ivan Infante,
    Force Field Parametrization of Colloidal CdSe Nanocrystals Using an Adaptive Rate Monte Carlo Optimization Algorithm,
    Journal of Chemical Theory and Computation 13 (2017) 297-308 ( abstract )
  95. Andrej Berg, Christine Peter, and Karen Johnston,
    Evaluation and Optimization of Interface Force Fields for Water on Gold Surfaces,
    Journal of Chemical Theory and Computation 13 (2017) 5610-5623 ( abstract )
  96. Jungu Xu et al.,
    La1+xBa1–xGa3O7+0.5x Oxide Ion Conductor: Cationic Size Effect on the Interstitial Oxide Ion Conductivity in Gallate Melilites,
    Inorganic Chemistry 56 (2017) 6897-6905 ( abstract )
  97. Xiaoqi Sun, Rajesh Tripathi, Guerman Popov, Mahalingam Balasubramanian, and Linda F. Nazar,
    Stabilization of Lithium Transition Metal Silicates in the Olivine Structure,
    Inorganic Chemistry 56 (2017) 9931–9937 ( abstract )
  98. Elda-Zoraida Pina-Salazar et al.,
    Water Adsorption Property of Hierarchically Nanoporous Detonation Nanodiamonds,
    Langmuir 33 (2017) 11180-11188 ( abstract )
  99. Hiromi Oda, Shin Kiyohara, Koji Tsuda, and Teruyasu Mizoguchi,
    Transfer Learning to Accelerate Interface Structure Searches,
    Journal of the Physical Society of Japan 86 (2017) 123601 ( abstract )
  100. David Gobrecht, Sergio Cristallo, Luciano Piersanti, and Stefan T. Bromley,
    Nucleation of Small Silicon Carbide Dust Clusters in AGB Stars,
    Astrophysical Journal 840 (2017) 117 ( abstract )
  101. Marcello Merli, Costanza Bonadiman, Valeria Diella, Luciana Sciascia, Alessandro Pavese,
    Fe-periclase reactivity at Earth’s lower mantle conditions: Ab-initio geochemical modelling,
    Geochimica et Cosmochimica Acta 214 (2017) 14-29 ( abstract )
  102. Zijuan Xie et al.,
    Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM,
    Physica Status Solidi A 214 (2017) 1600445 ( abstract )
  103. Alistair R. Overy, Arkadiy Simonov, Philip A. Chater, Matthew G. Tucker and Andrew L. Goodwin,
    Phonon broadening from supercell lattice dynamics: Random and correlated disorder,
    Physica Status Solidi B 254 (2017) 1600586 ( abstract )
  104. Yanlei Wang, Yu Cao, Ke Zhou, Zhiping Xu,
    Assessment of Self-Assembled Monolayers as High-Performance Thermal Interface Materials,
    Advanced Materials Interfaces 4 (2017) 1700355 ( abstract )
  105. Sadanandam Namsani, Bhasker Gahtori, Sushil Auluck and Jayant K. Singh,
    An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2Se,
    Journal of Computational Chemistry 38 (2017) 2161-2170 ( abstract )
  106. Xiangjun Liu, Junfeng Gao, Gang Zhang and Yong-Wei Zhang,
    Unusual Twisting Phonons and Breathing Modes in Tube-Terminated Phosphorene Nanoribbons and Their Effects on Thermal Conductivity,
    Advanced Functional Materials 27 (2017) 1702776 ( abstract )
  107. Bingcheng Luo, Xiaohui Wang, Hongxian Wang, Ziming Cai, Longtu Li,
    P(VDF-HFP)/PMMA flexible composite films with enhanced energy storage density and efficiency,
    Composites Science and Technology 151 (2017) 94-103 ( abstract )
  108. Peng-Xian Lu, Yi Xia,
    Electronic structure, lattice dynamics and thermoelectric properties of silicon nanosphere-nanoribbon layered structure from first-principles calculation,
    Physica B: Condensed Matter 512 (2017) 68-74 ( abstract )
  109. Z. Docekalova, M. Pasciak & J. Hlinka,
    Theoretical modelling of infrared spectra of the twinned lead zirconate,
    Phase Transitions 90 (2017) 17-23 ( abstract )
  110. Omar Abdelkafi et al.,
    Using a novel parallel genetic hybrid algorithm to generate and determine new zeolite frameworks,
    Computers & Chemical Engineering 98 (2017) 50-60 ( abstract )
  111. Shiqian Hu, Jie Chen, Nuo Yang, Baowen Li,
    Thermal transport in graphene with defect and doping: Phonon modes analysis,
    Carbon 116 (2017) 139-144 ( abstract )
  112. Zhi-Yuan Zhang, Xiao-Hui Liu, Hua Li,
    The grand canonical Monte Carlo simulation of hydrogen adsorption in single-walled carbon nanotubes,
    International Journal of Hydrogen Energy 42 (2017) 4252-4258 ( abstract )
  113. Andrei V. Bandura, Sergey I. Lukyanov & Robert A. Evarestov,
    Atom–atom force field for simulation of zirconia bulk, nanosheets and nanotubes,
    Molecular Simulation 43 (2017) 886-899 ( abstract )
  114. Amal F. Alharbi, Kenny Jolley, Roger Smith, Andrew J. Archer, Jamieson K. Christie,
    A new potential for radiation studies of borosilicate glass,
    Nuclear Instruments and Methods in Physics Research B 393 (2017) 73-76 ( abstract )
  115. Kenny Jolley, Rajaram Asuvathraman, Roger Smith,
    Inter-atomic potentials for radiation damage studies in CePO4 monazite,
    Nuclear Instruments and Methods in Physics Research B 393 (2017) 93-96 ( abstract )
  116. Monir Hosseini Anvari, Qingxia Liu, Zhenghe Xu, Phillip Choi,
    Line tensions of galena (001) and sphalerite (110) surfaces: A molecular dynamics study,
    Journal of Molecular Liquids 248 (2017) 634=642 ( abstract )
  117. Melek Guler and Emre Guler,
    Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure,
    Crystals 7 (2017) 161 ( abstract )
  118. Melek Guler and Emre Guler,
    Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Cadmium Sulfide under Pressure,
    Crystals 7 (2017) 164 ( abstract )
  119. Franca Jones,
    Crystallization of Jarosite with Variable Al3+ Content: The Transition to Alunite,
    Minerals 7 (2017) 90 ( abstract )
  120. Gilgamesh Luis-Raya et al.,
    From Intermolecular Interactions to Texture in Polycrystalline Surfaces of 1,ω-Alkanediols (ω = 10–13),
    Molecules 22 (2017) 956 ( abstract )
  121. Antoni Macia Escatllar, Piero Ugliengo and Stefan T. Bromley,
    Computing Free Energies of Hydroxylated Silica Nanoclusters: Forcefield versus Density Functional Calculations,
    Inorganics 5 (2017) 41 ( abstract )
  122. Alexandra M. Goryaeva, Philippe Carrez, Patrick Cordier,
    Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3—Screw and edge [001] dislocations,
    Physics and Chemistry of Minerals 44 (2017) 521-533 ( abstract )
  123. Baoyu Liu, Huiyong Chen, Su Cheun Oh, Yanxiong Fang,
    Computer simulations of the structure and properties of organic pillared MFI zeolite catalyst,
    Microporous and Mesoporous Materials 252 (2017) 161-166 ( abstract )
  124. V. B. Dudnikova, E. V. Zharikov,
    Atomistic simulation of ferroelectric–ferroelastic gadolinium molybdate,
    Physics of the Solid State 59 (2017) 860-865 ( abstract )
  125. V. A. Vazhenin et al.,
    Relaxation of the environment of Gd3+ and Eu2+ impurity ions in the Y3Al5O12 garnet,
    Physics of the Solid State 59 (2017) 967-972 ( abstract )
  126. P. B. Klar et al.,
    Ordered vacancy distribution in 2/1 mullite: a superspace model,
    Acta Crystallographica B 73 (2017) 377-388 ( abstract )
  127. Michael Schwarz, Pirmin Stuble, Caroline Rohr,
    Rubidium chalcogenido diferrates(III) containing dimers [Fe2Q6]6− of edge-sharing tetrahedra (Q=O, S, Se),
    Zeitschrift für Naturforschung B 72 (2017) 529-547 ( abstract )
  128. Hans Grimmer, Bernard Delley,
    Comparison of experimental and theoretical results for the structure and elastic properties of moganite,
    Zeitschrift fur Kristallographie 232 (2017) 279-286 ( abstract )
  129. L. P. Bulat, D. A. Pshenay-Severin, V. B. Osvenskii, Yu. N. Parkhomenko,
    Calculation of the thermal conductivity of nanostructured Bi2Te3 with the real phonon spectrum taken into account,
    Semiconductors 51 (2017) 695-698 ( abstract )
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    Phosphorylation regulates the secondary structure and function of dentin phosphoprotein peptides,
    Bone 95 (2017) 65-75 ( abstract )
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    Lattice energetics and thermochemistry of acridine derivatives and substituted acridinium trifluoromethanesulphonates,
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  135. R A Jackson, L A Kavanagh and R A Snelgrove,
    Computer modelling of double doped SrAl2O4 for phosphor applications,
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    Computational Studies on the Effects of Pressure and Temperature on Zeolite Framework Structures,
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    Two-Stage Crystallization of Meso- and Macroporous MFI and MEL Zeolites Using Tributylamine-Derived Diquaternary Ammonium Cations as Organic Structure-Directing Agents,
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  138. Gao Yi-Fen, Zhuang Gui-Lin, Bai Jia-Qi, Zhong Xing, Wang Jian-Guo,
    Temperature-Dependent Conductivity, Luminescence and Theoretical Calculations of a Novel Zn (II)-Based Metal-Organic Framework,
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    Nuclear quadrupolar spin-lattice relaxation with realistic phonon density of states in alkali halides,
    Canadian Journal of Physics 95 (2017) 1042-1048 ( abstract )
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    Comparative Raman scattering study of Ba3MSb2O9 (M=Zn, Co and Cu),
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    Thermodynamic Properties of Potassium Oxide (K2O) Nanoparticles by Molecular Dynamics Simulations,
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  144. H. A. Zakaryan, V. M. Aroutiounian,
    Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields,
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  145. Daniele Colognese,
    The high energy-transfer region in neutron scattering vibrational spectra: What does it mean and what could it be useful for?
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    Ca- and Mg-perovskite phases in the Earth’s mantle as a probable reservoir of Al: Computer-simulation evidence,
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