Publications with the keyword "molecular dynamics simulations"


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F. D. Rino, M. Sepliarsky, and M. Stachiotti
Topology of the polarization field in PbTiO3 nanoparticles of different shapes by atomic-level simulations
Journal of Applied Physics (cited By 0), 127(14), 2020
aspect ratio calculations cylinders (shapes) domain walls lead titanate molecular dynamics nanoparticles polarization topology vortex flow atomic level simulations first-principles calculation molecular dynamics simulations non-homogeneous distribution polarization strains polarization patterns topological transformation vortex configurations titanium compounds
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M. Graf, M. Sepliarsky, R. Machado, and M. Stachiotti
Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
Solid State Communications (cited By 16), 218, 10-13, 2015
bismuth compounds calculations molecular dynamics piezoelectricity single crystals a. bifeo3 atomistic simulations dielectric piezoelectric properties first-principles calculation molecular dynamics simulations piezoelectric coefficient piezoelectric property single-crystal properties iron compounds
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M. Graf, M. Sepliarsky, M. Stachiotti, and S. Tinte
Development of an atomic level model for BiFeO3 from first-principles
Ferroelectrics (cited By 2), 461(1), 61-67, 2014
ferroelectricity molecular dynamics phase transitions ab initio calculations atomistic simulations first-order phase transitions molecular dynamics simulations multiferroics structural behaviors temperature behavior calculations
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Y. Wang, J. Solano-Canchaya, M. Alcamí, H. Busnengo, and F. Martín
Commensurate solid-solid phase transitions in self-assembled monolayers of alkylthiolates lying on metal surfaces
Journal of the American Chemical Society (cited By 8), 134(32), 13224-13227, 2012
ab initio potential energy surface au(1 1 1 ) carbon atoms chain-chain interactions head groups lattice spacing metal surfaces molecular dynamics simulations pt(111) room temperature sams solid-solid phase transitions temperature-induced molecular dynamics platinum quantum chemistry sulfur self assembled monolayers alkylthiolate derivative carbon platinum self assembled monolayer sulfur thiol derivative unclassified drug ab initio calculation article chemical reaction crystal structure electronics molecular dynamics optical instrumentation phase transition room temperature solid temperature
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M. Sepliarsky and R. Cohen
First-principles based atomistic modeling of phase stability in PMNxPT
Journal of Physics Condensed Matter (cited By 40), 23(43), 2011
atomistic modeling ferroelectric behavior first-principles high temperature phase molecular dynamics simulations morphotropic phase boundaries polar state polarization direction shell models site occupancy state sequences structural disorders tetragonal symmetries ti content computer simulation ferroelectricity ground state molecular dynamics phase diagrams phase stability
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Y. Xiao, W. Dong, and H. Busnengo
Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces
Journal of Chemical Physics (cited By 23), 132(1), 2010
ab initio molecular dynamics methods ab initio molecular dynamics simulation benchmark system bond orders force fields hydrogen dissociation molecular dynamics simulations orders of magnitude parametrizations pd(110) reacting system reaction dynamics reactive force field second moment approximations surface chemical reactions computational efficiency density functional theory dissociation dynamics grafting (chemical) molecular dynamics palladium quantum chemistry reaction kinetics synthesis (chemical) surface reactions
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R. MacHado, M. Sepliarsky, and M. Stachiotti
Phase transitions and piezoelectric properties of SrBi2Ta 2O9 by molecular dynamics simulations
Journal of Materials Science (cited By 7), 45(18), 4912-4918, 2010
crystallographic directions experimental data ferroelectric transition first principle calculations local polarization microscopic dynamics molecular dynamics simulations non-polar paraelectric phase piezoelectric coefficient piezoelectric property shell models two phase ferroelectricity molecular dynamics piezoelectricity tantalum phase transitions
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M. Sepliarsky and S. Tinte
Dynamical behavior of the phase transition of strained BaTiO3 from atomistic simulations
Physica B: Condensed Matter (cited By 7), 404(18), 2730-2732, 2009
ac phase atomistic simulations biaxial compressive strain dominant mechanism dynamical behaviors ferroelectric phase transition ferroelectric property ferroelectrics first-order in-plane lattice parameters local polarization mechanical boundaries misfit strain molecular dynamics simulations order-disorder paraelectrics second orders shell models temperature dependence ferroelectric materials ferroelectricity molecular dynamics perovskite phase transitions
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J. Lasave, J. Kohanoff, R. Migoni, and S. Koval
A shell model for the H-bonded ferroelectric KH2PO4
Physica B: Condensed Matter (cited By 10), 404(18), 2736-2738, 2009
antiferroelectrics experimental data ferroelectric first-principles first-principles calculation h-bonded ferroelectrics interaction parameters kdp metastable structures molecular dynamics simulations paraelectrics relative stabilities shell model shell models binding sites domain walls ferroelectricity finite element method hydrogen hydrogen bonds metastable phases molecular dynamics phase transitions shells (structures) solid state physics structural properties ferroelectric materials
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I. Tavernelli, M.-P. Gaigeot, R. Vuilleumier, C. Stia, M.-A. D. Penhoat, and M.-F. Politis
Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis
ChemPhysChem (cited By 39), 9(14), 2099-2103, 2008
atoms density of liquids dielectric devices ionization of liquids liquids molecular dynamics molecular orbitals molecular oxygen molecules petroleum tar radiation chemistry radiolysis coulomb explosion double ionization ionization process ionized molecules molecular dynamics simulations time dependent density functional theory unitary transformations water chemistry density functional theory
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M. Gaigeot, R. Vuilleumier, C. Stia, M. Galassi, R. Rivarola, B. Gervais, and M. Politis
A multi-scale ab initio theoretical study of the production of free radicals in swift ion tracks in liquid water
Journal of Physics B: Atomic, Molecular and Optical Physics (cited By 38), 40(1), 1-12, 2007
electrostatics ionization of liquids molecular dynamics monte carlo methods radiolysis separation water analysis coulomb explosion ionized water molecular dynamics simulations free radicals
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