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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. M. Asher and O. Dieguez,
    A computational study of gadolinium-doped ceria: Relationship between atomic arrangement and electrostriction,
    APL Materials 7 (2019) 041109 ( abstract )
  8. 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 )
  9. 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 )
  10. 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 )
  11. 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 )
  12. 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 )
  13. Huaibo Yi et al.,
    Ga-doped Ca12Al14O33 mayenite oxide ion conductors: synthesis, defects, and electrical properties,
    RSC Advances 9 (2019) 3809-3815 ( abstract )
  14. 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 )
  15. 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 )
  16. 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 )
  17. 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 )
  18. 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 )
  19. 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 )
  20. 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 )
  21. 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 )
  22. 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 )
  23. 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 )
  24. 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 )
  25. 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 )
  26. Dan Han et al.,
    Phonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations,
    Nanotechnology 30 (2019) 075403 ( abstract )
  27. Zijuan Xie et al.,
    Donor and acceptor characteristics of native point defects in GaN,
    Journal of Physics D: Applied Physics 52 (2019) 335104 ( abstract )
  28. 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 )
  29. 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 )
  30. 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 )
  31. 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 )
  32. 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 )
  33. 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 )
  34. 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 )
  35. 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 )
  36. Marcin Rybicki, Joachim Sauer,
    Acid strength of zeolitic Bronsted sites—Dependence on dielectric properties,
    Catalysis Today 323 (2019) 86-93 ( abstract )
  37. 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 )
  38. Navaratnarajah Kuganathan and Alexander Chroneos,
    Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material,
    Materials 12 (2019) 1348 ( abstract )
  39. 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 )
  40. 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 )
  41. 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 )
  42. 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 )
  43. A. A. Artyukh, L. A. Chernozatonskii,
    Elastic Properties of Bilayer Graphene Nanostructures with Closed Holes,
    JETP Letters 109 (2019) 472-477 ( abstract )
  44. 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 )
  45. 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 )
  46. 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 )
  47. 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 )
  48. N. Kuganathan, L.H. Tsoukalas, A. Chroneos,
    Defects, dopants and Li-ion diffusion in Li2SiO3,
    Solid State Ionics 335 (2019) 61-66 ( abstract )
  49. 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 )
  50. 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 )
  51. 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 )
  52. 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 )
  53. 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 )
  54. 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 )
  55. Wenya Zhang, Zhaochuan Fan,
    Thermally Induced Wurtzite to h‐BN Structural Transition,
    Physica Status Solidi-Rapid Research Letters 13 (2019) 1800584 ( abstract )
  56. 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 )
  57. Pavel V. Bushlanov, Vladislav A. Blatov, Artem R. Oganov,
    Topology-based crystal structure generator,
    Computer Physics Communications 236 (2019) 1-7 ( abstract )
  58. 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 )
  59. 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 )
  60. 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 )
  61. 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 )
  62. 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 )
  63. 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 )
  64. 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 )
  65. 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 )
  66. 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 )
  67. 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 )
  68. 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 )
  69. 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 )
  70. 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 )

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