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GULP Scientific References - 2019

  1. Wenge Jiang et al.,
    Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture,
    Nature Communications 10 (2019) 2318 ( abstract )
  2. Navaratnarajah Kuganathan & Alexander Chroneos,
    Defects and dopant properties of Li3V2(PO4)3,
    Scientific Reports 9 (2019) 333 ( abstract )
  3. Navaratnarajah Kuganathan, Apostolos Kordatos & Alexander Chroneos,
    Defect Chemistry and Li-ion Diffusion in Li2RuO3,
    Scientific Reports 9 (2019) 550 ( abstract )
  4. Navaratnarajah Kuganathan, Apostolos Kordatos, Nikolaos Kelaidis & Alexander Chroneos,
    Defects, Lithium Mobility and Tetravalent Dopants in the Li3NbO4 Cathode Material,
    Scientific Reports 9 (2019) 2192 ( abstract )
  5. Navaratnarajah Kuganathan, Poobalasuntharam Iyngaran, Ruslan Vovk & Alexander Chroneos,
    Defects, dopants and Mg diffusion in MgTiO3,
    Scientific Reports 9 (2019) 4394 ( abstract )
  6. Xiang-Yang Liu, Enrique Martinez & Blas P. Uberuaga,
    Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis,
    Scientific Reports 9 (2019) 6499 ( abstract )
  7. E. Klontzas, E. Tylianakis, V. Varshney, A. K. Roy & G. E. Froudakis,
    Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap,
    Scientific Reports 9 (2019) 13676 ( abstract )
  8. Christian Schneider et al.,
    Tuning the Negative Thermal Expansion Behavior of the Metal–Organic Framework Cu3BTC2 by Retrofitting,
    Journal of the American Chemical Society 141 (2019) 10504-10509 ( abstract )
  9. M. Asher and O. Dieguez,
    A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction,
    APL Materials 7 (2019) 041109 ( abstract )
  10. Bonan Zhu et al.,
    Determining interface structures in vertically aligned nanocomposite films,
    APL Materials 7 (2019) 061105 ( abstract )
  11. Shichen Deng et al.,
    Thermal boundary resistance measurement and analysis across SiC/SiO2 interface,
    Applied Physics Letters 115 (2019) 101603 ( abstract )
  12. Hamid Reza Seyf, Kiarash Gordiz, Freddy DeAngelis, and Asegun Henry,
    Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics,
    Journal of Applied Physics 125 (2019) 081101 ( abstract )
  13. Kiarash Gordiz, Murali Gopal Muraleedharan, and Asegun Henry,
    Interface conductance modal analysis of a crystalline Si-amorphous SiO2 interface,
    Journal of Applied Physics 125 (2019) 135102 ( abstract )
  14. Xingfei Wei and Tengfei Luo,
    A phonon wave packet study of thermal energy transport across functionalized hard-soft interfaces,
    Journal of Applied Physics 126 (2019) 015301 ( abstract )
  15. Annise Riviere, Stefano Lepri, Daniele Colognesi, and Francesco Piazza,
    Wavelet imaging of transient energy localization in nonlinear systems at thermal equilibrium: The case study of NaI crystals at high temperature,
    Physical Review B 99 (2019) 024307 ( abstract )
  16. Prabudhya Roy Chowdhury, Tianli Feng, and Xiulin Ruan,
    Development of interatomic potentials for the complex binary compound Sb2Te3 and the prediction of thermal conductivity,
    Physical Review B 99 (2019) 155202 ( abstract )
  17. Jin-Ni Shen et al.,
    A chemical-bond-driven edge reconstruction of Sb nanoribbons and their thermoelectric properties from first-principles calculations,
    RSC Advances 9 (2019) 1047-1054 ( abstract )
  18. Huaibo Yi et al.,
    Ga-doped Ca12Al14O33 mayenite oxide ion conductors: synthesis, defects, and electrical properties,
    RSC Advances 9 (2019) 3809-3815 ( abstract )
  19. Louise M. Botha et al.,
    Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy,
    RSC Advances 9 (2019) 16948-16954 ( abstract )
  20. M. Yu. Lavrentiev, N. L. Allan and C. Wragg,
    Lithium oxide: a quantum-corrected and classical Monte Carlo study,
    Physical Chemistry Chemical Physics 21 (2019) 14964-14972 ( abstract )
  21. Sudeep Maheshwari, Sameer Patwardhan, George C. Schatz, Nicolas Renaud and Ferdinand C. Grozema,
    The effect of the magnitude and direction of the dipoles of organic cations on the electronic structure of hybrid halide perovskites,
    Physical Chemistry Chemical Physics 21 (2019) 16564-16572 ( abstract )
  22. E. Tangarife, A. H. Romero and J. Mejia-Lopez,
    A charge optimized many-body potential for iron/iron-fluoride systems,
    Physical Chemistry Chemical Physics 21 (2019) 20118-20131 ( abstract )
  23. Michael Rivera Mananghaya,
    Titanium-decorated boron nitride nanotubes for hydrogen storage: a multiscale theoretical investigation,
    Nanoscale 11 (2019) 16052-16062 ( abstract )
  24. Koki Muraoka, Yuki Sada, Atsushi Shimojima, Watcharop Chaikittisilp and Tatsuya Okubo,
    Tracking the rearrangement of atomic configurations during the conversion of FAU zeolite to CHA zeolite,
    Chemical Science 10 (2019) 8533-8540 ( abstract )
  25. Tomas Lazauskas, Alexey A. Sokol and Scott M. Woodley,
    Are octahedral clusters missing on the carbon energy landscape?
    Nanoscale Advances 1 (2019) 89-93 ( abstract )
  26. Lin Li et al.,
    Necessity of Heteroatoms for Realizing Hypothetical Aluminophosphate Zeolites: A High-Throughput Computational Approach,
    Journal of Physical Chemistry Letters 10 (2019) 1411-1415 ( abstract )
  27. Jin-Feng Zhang et al.,
    Synergistic Catalytic Mechanism of Acidic Silanol and Basic Alkylamine Bifunctional Groups Over SBA-15 Zeolite toward Aldol Condensation,
    Journal of Physical Chemistry C 123 (2019) 4903-4913 ( abstract )
  28. Pawel Rejmak, J. S. Dolado, Miguel A. G. Aranda, and Andres Ayuela,
    First-Principles Calculations on Polymorphs of Dicalcium Silicate—Belite, a Main Component of Portland Cement,
    Journal of Physical Chemistry C 123 (2019) 6768-6777 ( abstract )
  29. Andrew J. Logsdail et al.,
    Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO,
    Journal of Physical Chemistry C 123 (2019) 8133-8144 ( abstract )
  30. Hyunsoo Lee et al.,
    Nanoscale Friction on Confined Water Layers Intercalated between MoS2 Flakes and Silica,
    Journal of Physical Chemistry C 123 (2019) 8827-8835 ( abstract )
  31. Maxime Pouvreau, Jeffery A. Greathouse, Randall T. Cygan, Andrey G. Kalinichev,
    Structure of Hydrated Kaolinite 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 123 (2019) 11628-11638 ( abstract )
  32. Mark J. DelloStritto, Akila C. Thenuwara, Michael L. Klein, Daniel R. Strongin,
    Effect of Interlayer Co2+ on Structure and Charge Transfer in NiFe Layered Double Hydroxides,
    Journal of Physical Chemistry C 123 (2019) 13593-13599 ( abstract )
  33. Jian Chen et al.,
    Stability and Compressibility of Cation-Doped High-Entropy Oxide MgCoNiCuZnO5,
    Journal of Physical Chemistry C 123 (2019) 17735-17744 ( abstract )
  34. James A. Dawson et al.,
    Toward Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes,
    Chemistry of Materials 31 (2019) 5296-5304 ( abstract )
  35. Antoni Macia Escatllar, Angel Morales-Garcia, Francesc Illas, and Stefan T. Bromley,
    Efficient preparation of TiO2 nanoparticle models using interatomic potentials,
    The Journal of Chemical Physics 150 (2019) 214305 ( abstract )
  36. Tomoko Radomirovic, Mark I. Ogden, Andrew L. Rohl and Franca Jones,
    Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization?
    CrystEngComm 21 (2019) 807-815 ( abstract )
  37. W. G. Knupp, M. S. Ribeiro, M. Mir, I. Camps,
    Dynamics of hydroxyapatite and carbon nanotubes interaction,
    Applied Surface Science 495 (2019) 143493 ( abstract )
  38. Zhao-Meng Wang et al.,
    The design and catalytic performance of molybdenum active sites on an MCM-41 framework for the aerobic oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran,
    Catalysis Science & Technology 9 (2019) 811-821 ( abstract )
  39. Frits Daeyaert and Michael W. Deem,
    Design of organic structure directing agents for polymorph A zeolite beta,
    Journal of Materials Chemistry A 7 (2019) 9854-9866 ( abstract )
  40. Dan Han et al.,
    Phonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations,
    Nanotechnology 30 (2019) 075403 ( abstract )
  41. Xu Cheng and Xinyu Wang,
    Thermal transport in C3N nanotube: a comparative study with carbon nanotube,
    Nanotechnology 30 (2019) 255401 ( abstract )
  42. Jing Xue, Yuee Xie, Qing Peng and Yuanping Chen,
    Thermal transports of one-dimensional ultrathin carbon structures,
    Nanotechnology 30 (2019) 475401 ( abstract )
  43. Hana Bunzen, Andreas Kalytta-Mewes, Leo van Wullen and Dirk Volkmer,
    Long-term entrapment and temperature-controlled-release of SF6 gas in metal–organic frameworks (MOFs),
    Beilstein Journal of Nanotechnology 10 (2019) 1851-1859 ( abstract )
  44. Anderson L de S Santos, Eduily B V Freire, Giordano F da C Bispo, Zelia S Macedo and Mario E G Valerio,
    Computational modelling of intrinsic defects in the orthosilicates Y2SiO5 and Lu2SiO5,
    Journal of Physics: Condensed Matter 31 (2019) 415902 ( abstract )
  45. Zijuan Xie et al.,
    Donor and acceptor characteristics of native point defects in GaN,
    Journal of Physics D: Applied Physics 52 (2019) 335104 ( abstract )
  46. Ben Huang, Guodong Li, Xuqiu Yang and Pengcheng Zhai,
    Capturing anharmonic and anisotropic natures in the thermotics and mechanics of Bi2Te3 thermoelectric material through an accurate and efficient potential,
    Journal of Physics D: Applied Physics 52 (2019) 425303 ( abstract )
  47. Nickolay N. Eremin, Ekaterina I. Marchenko, Vladimir G. Petrov, Artem A. Mitrofanov, Amina S. Ulanova,
    Solid solutions of monazites and xenotimes of lanthanides and plutonium: Atomistic model of crystal structures, point defects and mixing properties,
    Computational Materials Science 157 (2019) 43-50 ( abstract )
  48. Mohammad Khalkhali, Xiaomin Ma, Hao Zhang, Qingxia Liu,
    Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations,
    Computational Materials Science 16 (2019) 8-16 ( abstract )
  49. Richard Olsen, Kim N. Leirvik, Bjorn Kvamme,
    Adsorption characteristics of glycols on calcite and hematite,
    AIChE Journal 65 (2019) e16728 ( abstract )
  50. Hongliang Yuan, Wenjun Kong, Fengshan Liu, Dongping Chen,
    Study on soot nucleation and growth from PAHs and some reactive species at flame temperatures by ReaxFF molecular dynamics,
    Chemical Engineering Science 195 (2019) 748-757 ( abstract )
  51. Sahar Ramin Gul, Matiullah Khan, Yi Zeng and Bo Wu,
    Understanding the thermodynamic properties of 20% CeO2 stabilized ZrO2 coatings with atomistic modeling and simulations,
    Materials Research Express 6 (2019) 076532 ( abstract )
  52. Sahar Ramin Gul, Matiullah Khan, Yi Zeng and Bo Wu,
    Theoretical investigations of electronic and thermodynamic properties of Ce doped La2Zr2O7 pyrochlore,
    Materials Research Express 6 (2019) 085210 ( abstract )
  53. Ali Chandoul,
    Nuclear spin-lattice relaxation in ionic crystals using atomistic computer modeling,
    Materials Research Express 6 (2019) 105506 ( abstract )
  54. Susumu Fujii, Tatsuya Yokoi, Masato Yoshiya,
    Atomistic mechanisms of thermal transport across symmetric tilt grain boundaries in MgO,
    Acta Materialia 171 (2019) 154-162 ( abstract )
  55. Beauty Shibiri, Raesibe S. Ledwaba, Phuti E. Ngoepe,
    Discharge induced structural variation of simulated bulk Li1+xMn2O4 (0 ≤ x ≤ 1),
    Optical Materials 92 (2019) 67-70 ( abstract )
  56. Ariosvaldo J.S. Silva et al.,
    Non-stoichiometric Ce-doped LiAl5O8 phosphors: Synthesis, structural and optical properties,
    Ceramics International 45 (2019) 18994-19001 ( abstract )
  57. Kim Glootz et al.,
    Why Do Five Ga+ Cations Form a Ligand‐Stabilized [Ga5]5+ Pentagon and How Does a 5:1 Salt Pack in the Solid State?
    Angewandte Chemie-International Edition 58 (2019) 14162-14166 ( abstract )
  58. Paul Benjamin Klar, Inigo Etxebarria and Gotzon Madariaga,
    Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite,
    Acta Crystallographica Section A 75 (2019) 260-272 ( abstract )
  59. Jose Luis Salcedo Perez, Maciej Haranczyk, Nils Edvin Richard Zimmermann,
    High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability,
    Zeitschrift fur Kristallographie 234 (2019) 437-450 ( abstract )
  60. María Galvez-Llompart, Angel Cantin, Fernando Rey, German Sastre,
    Computational screening of structure directing agents for the synthesis of zeolites. A simplified model,
    Zeitschrift fur Kristallographie 234 (2019) 451-460 ( abstract )
  61. Marcin Rybicki, Joachim Sauer,
    Acid strength of zeolitic Bronsted sites—Dependence on dielectric properties,
    Catalysis Today 323 (2019) 86-93 ( abstract )
  62. Xin Liu et al.,
    Emulation of short-range ordering within the Compound Energy Formalism: Application to the calcite-magnesite solid solution,
    Calphad 64 (2019) 115-125 ( abstract )
  63. H. A. Calderon et al.,
    Enhanced elastic behavior of all-carbon composites reinforced by in-situ synthesized morphed graphene,
    Carbon 153 (2019) 657-662 ( abstract )
  64. Navaratnarajah Kuganathan and Alexander Chroneos,
    Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material,
    Materials 12 (2019) 1348 ( abstract )
  65. Martin Becker and Marek Sierka,
    Atomistic Simulations of Plasma-Enhanced Atomic Layer Deposition,
    Materials 12 (2019) 2605 ( abstract )
  66. Navaratnarajah Kuganathan, Efstratia N. Sgourou, Yerassimos Panayiotatos and Alexander Chroneos,
    Defect Process, Dopant Behaviour and Li Ion Mobility in the Li2MnO3 Cathode Material,
    Energies 12 (2019) 1329 ( abstract )
  67. N. Kuganathan, J. Dark, E.N. Sgourou, Y. Panayiotatos and A. Chroneos,
    Atomistic Simulations of the Defect Chemistry and Self-Diffusion of Li-ion in LiAlO2,
    Energies 12 (2019) 2895 ( abstract )
  68. Ruwani Kaushalya, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan and Alexander Chroneos,
    Defect, Diffusion and Dopant Properties of NaNiO2: Atomistic Simulation Study,
    Energies 12 (2019) 3094 ( abstract )
  69. Jungu Xu et al.,
    Interstitial Oxide Ion Migration Mechanism in Aluminate Melilite La1+xCa1-xAl3O7+0.5x Ceramics Synthesized by Glass Crystallization,
    ACS Applied Energy Materials 2 (2019) 2878-2888 ( abstract )
  70. Shigeharu Ito et al.,
    Design of Active Site at Heterointerface between Brownmillerite Type Oxide Promoter and Fluorite Cubic ZrO2 in Anode of Intermediate Temperature SOFCs,
    ACS Applied Energy Materials 2 (2019) 5183-5197 ( abstract )
  71. Jie Wei et al.,
    Modified Embedded Atom Method Potential for Modeling the Thermodynamic Properties of High Thermal Conductivity Beryllium Oxide,
    ACS Omega 4 (2019) 6339-6346 ( abstract )
  72. Daniele Ongari et al.,
    Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials,
    Journal of Chemical Theory and Computation 15 (2019) 382-401 ( abstract )
  73. A. A. Artyukh, L. A. Chernozatonskii,
    Elastic Properties of Bilayer Graphene Nanostructures with Closed Holes,
    JETP Letters 109 (2019) 472-477 ( abstract )
  74. V. B. Dudnikova, E. V. Zharikov, N. N. Eremin,
    Simulation of the NaGd(MoO4)2–NaEu(MoO4)2 and Na2Gd4(MoO4)7-Na2Eu4(MoO4)7 Solid Solutions by the Interatomic Potential Method,
    Physics of the Solid State 61 (2019) 555-564 ( abstract )
  75. V. B. Dudnikova, E. V. Zharikov, D. A. Lis, N. N. Eremin,
    Energetic Substantiation of the Formation of Ytterbium Dimers in Single Forsterite Crystals,
    Physics of the Solid State 61 (2019) 614-617 ( abstract )
  76. G.J. Barbosa Junior, A.M. Sousa, S.M. de Freitas, R.D.S. Santos, M.V.dos S. Rezende,
    Investigation of Europium dopant in the orthophosphate KMPO4 (M = Ba and Sr) compounds,
    Journal of Physics and Chemistry of Solids 130 (2019) 282-289 ( abstract )
  77. A.M. Sousa, A.F. Lima, M.V. dos S. Rezende,
    Atomistic simulation study of the ferroelectric and paraelectric phases of the hexagonal RMnO3 (R = Er, Tm, Yb, Lu, In and Sc) family,
    Journal of Solid State Chemistry 269 (2019) 312-319 ( abstract )
  78. N. Kuganathan, L.H. Tsoukalas, A. Chroneos,
    Defects, dopants and Li-ion diffusion in Li2SiO3,
    Solid State Ionics 335 (2019) 61-66 ( abstract )
  79. Navaratnarajah Kuganathan, Alexander Chroneos,
    Na3V(PO4)2 cathode material for Na ion batteries: Defects, dopants and Na diffusion,
    Solid State Ionics 336 (2019) 75-79 ( abstract )
  80. Unsal Akdere, Seckin D. Gunay, Cetin Tasseven,
    Ordering and diffusion in liquid magnesium antimonide (Mg3Sb2) from hypernetted-chain theory and molecular dynamics simulation,
    Ionics 25 (2019) 2711-2717 ( abstract )
  81. Edmond J. O’Halloran, Christopher A. Broderick, Daniel S. P. Tanner, Stefan Schulz, Eoin P. O’Reilly,
    Comparison of first principles and semi-empirical models of the structural and electronic properties of Ge1−xSnx alloys,
    Optical and Quantum Electronics 51 (2019) 314 ( abstract )
  82. Romain Perriot et al.,
    Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2,
    Journal of Nuclear Materials 520 (2019) 96-109 ( abstract )
  83. Xiaofeng Tian et al.,
    Atomistic simulation of fracture in UO2 under tensile loading,
    Journal of Alloys and Compounds 803 (2019) 42-50 ( abstract )
  84. Aaron R. Finney et al.,
    Ion Association in Lanthanide Chloride Solutions,
    Chemistry-A European Journal 25 (2019) 8725-8740 ( abstract )
  85. Katarina Varga et al.,
    Thermally‐Induced Reactions of Aromatic Crystalline Nitroso Compounds,
    ChemistrySelect 4 (2019) 4709-4717 ( abstract )
  86. Lu Deng, Jincheng Du,
    Development of boron oxide potentials for computer simulations of multicomponent oxide glasses,
    Journal of the American Ceramic Society 102 (2019) 2482-2505 ( abstract )
  87. Wei Sun, Jincheng Du,
    Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations,
    Journal of the American Ceramic Society 102 (2019) 4583-4601 ( abstract )
  88. Maziar Behtash, Joseph Wong, Sicong Jiang, Jian Luo, Kesong Yang,
    First-principles study of impurity segregation in zirconia, hafnia, and yttria-stabilized-zirconia grain boundaries,
    Journal of the European Ceramic Society 39 (2019) 3812-3820 ( abstract )
  89. Wei Cao, Huaping Xiao, Tao Ouyang, Ziyu Wang, Rui Xiong,
    Ballistic thermal transport in black and blue phosphorene nanoribbons and in-plane heterostructures,
    Physics Letters A 383 (2019) 1493-1497 ( abstract )
  90. Wenya Zhang, Zhaochuan Fan,
    Thermally Induced Wurtzite to h‐BN Structural Transition,
    Physica Status Solidi-Rapid Research Letters 13 (2019) 1800584 ( abstract )
  91. Paulo C. L. Santos, Otavio M. Neto, Ricardo D. S. Santos, Marcos V. dos S. Rezende,
    Rare Earth Doping and Co‐Doping in Lithium Strontium Silicate: A Computational Study,
    Physica Status Solidi B-Basic Solid State Physics 256 (2019) 1900024 ( abstract )
  92. Navaratnarajah Kuganathan, Apostolos Kordatos, Sripathmanathan Anurakavan, Poobalasuntharam Iyngaran, Alexander Chroneos,
    Li3SbO4 lithium-ion battery material: Defects, lithium ion diffusion and tetravalent dopants,
    Materials Chemistry and Physics 225 (2019) 34-41 ( abstract )
  93. Pavel V. Bushlanov, Vladislav A. Blatov, Artem R. Oganov,
    Topology-based crystal structure generator,
    Computer Physics Communications 236 (2019) 1-7 ( abstract )
  94. C. Skelland et al.,
    The Effect of Interstitial Nitrogen Addition on the Structural Properties of Supercells of NdFe12-xTix,
    IEEE Transactions on Magnetics 55 (2019) 6700205 ( abstract )
  95. Jarod J. Wolffis, Danny E. P. Vanpoucke, Amit Sharma, Keith V. Lawler, Paul M. Forster,
    Predicting partial atomic charges in siliceous zeolites,
    Microporous and Mesoporous Materials 277 (2019) 184-196 ( abstract )
  96. Natasa Vucemilovic-Alagic et al.,
    Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces,
    Journal of Colloid and Interface Science 553 (2019) 350-363 ( abstract )
  97. Richard Skelton, Andrew M. Walker,
    Lubrication of dislocation glide in forsterite by Mg vacancies: Insights from Peierls-Nabarro modeling,
    Physics of the Earth and Planetary Interiors 287 (2019) 1-9 ( abstract )
  98. Sean M. Hurt, Rebecca A. Lange,
    The density of Li2CO3-Na2CO3-K2CO3-Rb2CO3-Cs2CO3-CaCO3-SrCO3-BaCO3 liquids: New measurements, ideal mixing, and systematic trends with composition,
    Geochimica et Cosmochimica Acta 248 (2019) 123-137 ( abstract )
  99. Sean M. Hurt, Aaron S. Wolf,
    Thermodynamic properties of CaCO3–SrCO3–BaCO3 liquids: a molecular dynamics study using new empirical atomic potentials for alkaline earth carbonates,
    Physics and Chemistry of Minerals 46 (2019) 165-180 ( abstract )
  100. Victor G. Ivanov, Momchil Dyulgerov, Roberta Oberti,
    Polarized Raman spectroscopy and lattice dynamics of potassic-magnesio-arfvedsonite,
    Physics and Chemistry of Minerals 46 (2019) 181-191 ( abstract )
  101. N. L. Allan, L. Thomas, J. N. Hart, C. L. Freeman, C. E. Mohn,
    Calcite–magnesite solid solutions: using genetic algorithms to understand non-ideality,
    Physics and Chemistry of Minerals 46 (2019) 193-202 ( abstract )
  102. Richard Skelton, Andrew M. Walker,
    Interactions between bare and protonated Mg vacancies and dislocation cores in MgO,
    Physics and Chemistry of Minerals 46 (2019) 471-485 ( abstract )
  103. Jiajun Jiang, Feiwu Zhang, Hua Yang, Tiancheng Yu,
    Theoretical study of lithium diffusion and fractionation in forsterite and its high-pressure phases,
    Physics and Chemistry of Minerals 46 (2019) 663-673 ( abstract )
  104. N. N. Eremin, A. V. Bobrov, E. I. Marchenko,
    Estimation of the Incorporation of Impurity K and Na Ions in the CaSiO3 and MgSiO3 Crystal Structures at Pressures of 18–25 GPa,
    Doklady Earth Sciences 487 (2019) 807-809 ( abstract )
  105. A. A. Rybakov, I. A. Bryukhanov, A. V. Larin,
    Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry,
    Russian Journal of Physical Chemistry A 93 (2019) 1880-1895 ( abstract )
  106. Wei Sun, Jincheng Du,
    Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations,
    International Journal of Applied Glass Science 10 (2019) 41-56 ( abstract )
  107. Gurvinder Singh, Krishan Kumar, R. K. Moudgil,
    On topology-tuned thermoelectric properties of noble metal atomic wires,
    Physica E: Low-dimensional Systems and Nanostructures 109 (2019) 114-132 ( abstract )
  108. Francis G. VanGessel, Peter W. Chung,
    Phonon backscatter, trapping, and misalignment effects on microscale thermal conductance below the Casimir limit,
    International Journal of Heat and Mass Transfer 128 (2019) 807-816 ( abstract )
  109. Yu. A. Zakharov et al.,
    The Characteristics of the Atomic Structure and Morphology of the Ni-Cores in the Ni/Au Core–Shell Nanoparticles,
    Journal of Inorganic and Organometallic Polymers and Materials 29 (2019) 22-32 ( abstract )
  110. M. O. Zacate,
    Modified embedded-atom method potential for cadmium,
    Hyperfine Interactions 240 (2019) 100 ( abstract )
  111. Lin Li, Jiaze Wang, Yi Li, Jihong Yu,
    Systematic Study of Ti‐Distribution in Titanosilicate *BEA Zeolites via Symmetry‐Adapted Enumeration,
    Chinese Journal of Chemistry 37 (2019) 593-596 ( abstract )
  112. Gurvinder Singh, Krishan Kumar, Baljinder Singh, and R. K. Moudgil,
    Ballistic phonon thermal transport across nano-junctions on aluminum and platinum nanowires,
    AIP Conference Proceedings 2093 (2019) 020029 ( abstract )

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