Molecular dynamics and reverse Monte Carlo modeling of scheelite-type AWO4(A = Ca, Sr, Ba) WL3-edge EXAFS spectra

Physica Scripta ◽

10.1088/0031-8949/91/11/114001 ◽

2016 ◽

Vol 91 (11) ◽

pp. 114001 ◽

Author(s):

Aleksandr Kalinko ◽

Matthias Bauer ◽

Janis Timoshenko ◽

Alexei Kuzmin

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

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The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

The Journal of Chemical Physics ◽

10.1063/1.4962181 ◽

2016 ◽

Vol 145 (9) ◽

pp. 094503 ◽

Author(s):

Olga Alcaraz ◽

Joaquim Trullàs ◽

Shuta Tahara ◽

Yukinobu Kawakita ◽

Shin’ichi Takeda

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Diffraction Data ◽

High Energy ◽

Reverse Monte Carlo ◽

X Ray Diffraction ◽

Monte Carlo Modeling ◽

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On the Structure of Aqueous Cesium Fluoride and Cesium Iodide Solutions: Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling

The Journal of Physical Chemistry B ◽

10.1021/jp301595m ◽

2012 ◽

Vol 116 (32) ◽

pp. 9758-9767 ◽

Author(s):

Viktória Mile ◽

Orsolya Gereben ◽

Shinji Kohara ◽

László Pusztai

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Cesium Iodide ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

Cesium Fluoride ◽

Dynamics Simulations

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The structure of PX3 (X = Cl, Br, I) molecular liquids from X-ray diffraction, molecular dynamics simulations, and reverse Monte Carlo modeling

The Journal of Chemical Physics ◽

10.1063/1.4863351 ◽

2014 ◽

Vol 140 (5) ◽

pp. 054504 ◽

Author(s):

Szilvia Pothoczki ◽

László Temleitner ◽

László Pusztai

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Reverse Monte Carlo ◽

X Ray Diffraction ◽

Molecular Liquids ◽

Monte Carlo Modeling ◽

X Ray ◽

Dynamics Simulations

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Understanding the structure of molecular liquids via combinations of molecular dynamics simulations and Reverse Monte Carlo modeling: Handling information deficiency

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2014.08.047 ◽

2015 ◽

Vol 407 ◽

pp. 213-219 ◽

Author(s):

Orsolya Gereben ◽

László Pusztai

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Reverse Monte Carlo ◽

Molecular Liquids ◽

Monte Carlo Modeling ◽

Dynamics Simulations

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Reverse Monte Carlo modeling of thermal disorder in crystalline materials from EXAFS spectra

Computer Physics Communications ◽

10.1016/j.cpc.2012.02.002 ◽

2012 ◽

Vol 183 (6) ◽

pp. 1237-1245 ◽

Author(s):

Janis Timoshenko ◽

Alexei Kuzmin ◽

Juris Purans

Keyword(s):

Monte Carlo ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

Crystalline Materials ◽

Thermal Disorder ◽

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The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials

The Journal of Chemical Physics ◽

10.1063/1.4826320 ◽

2013 ◽

Vol 139 (16) ◽

pp. 164509 ◽

Author(s):

Orsolya Gereben ◽

László Pusztai

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Liquid Structure ◽

Interatomic Potentials ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

Dynamics Simulations

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On the structure of aqueous cesium bromide solutions: Diffraction experiments, molecular dynamics simulations and Reverse Monte Carlo modeling

Journal of Molecular Liquids ◽

10.1016/j.molliq.2010.08.003 ◽

2010 ◽

Vol 157 (1) ◽

pp. 36-42 ◽

Author(s):

Viktória Mile ◽

Orsolya Gereben ◽

Shinji Kohara ◽

László Pusztai

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

Cesium Bromide ◽

Dynamics Simulations ◽

Bromide Solutions

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Understanding the Structure of Aqueous Cesium Chloride Solutions by Combining Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling

The Journal of Physical Chemistry B ◽

10.1021/jp900092g ◽

2009 ◽

Vol 113 (31) ◽

pp. 10760-10769 ◽

Author(s):

Viktória Mile ◽

László Pusztai ◽

Hector Dominguez ◽

Orest Pizio

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Cesium Chloride ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

Chloride Solutions ◽

Dynamics Simulations

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Reverse Monte Carlo modeling of ion conducting network glasses: An evaluation based on molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c003472j ◽

2010 ◽

Vol 12 (35) ◽

pp. 10444 ◽

Author(s):

Christian R. Müller ◽

Vindu Kathriarachchi ◽

Michael Schuch ◽

Philipp Maass ◽

Valeri G. Petkov

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

Ion Conducting ◽

Dynamics Simulations ◽

Network Glasses

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Reverse Monte Carlo modeling of amorphous structures in phase-change In0.21Sb0.79thin film

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/22/40/404204 ◽

2010 ◽

Vol 22 (40) ◽

pp. 404204

Author(s):

Takashi Arai ◽

Katsuhiko Tani ◽

Robert L McGreevy

Keyword(s):

Monte Carlo ◽

Phase Change ◽

Reverse Monte Carlo ◽

Monte Carlo Modeling ◽

Amorphous Structures

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