Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane

Yu Lim Kim; Yong Han; James W. Evans; Mark S. Gordon

doi:10.1021/acs.jpca.1c01865

Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c01865 ◽

2021 ◽

Vol 125 (16) ◽

pp. 3398-3405

Author(s):

Yu Lim Kim ◽

Yong Han ◽

James W. Evans ◽

Mark S. Gordon

Keyword(s):

Molecular Dynamics ◽

Effective Fragment Potential

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Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3523578 ◽

2011 ◽

Vol 134 (5) ◽

pp. 054111 ◽

Cited By ~ 29

Author(s):

Nuwan De Silva ◽

Federico Zahariev

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Time Dependent ◽

Functional Theory ◽

Effective Fragment Potential ◽

Energy Gradient ◽

Dynamics Simulations ◽

Dependent Density

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Applicability of Effective Fragment Potential Version 2-Molecular Dynamics (EFP2-MD) Simulations for Predicting Dynamic Liquid Properties Including the Supercritical Fluid Phase

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07446 ◽

2018 ◽

Vol 123 (1) ◽

pp. 194-200 ◽

Cited By ~ 1

Author(s):

Nahoko Kuroki ◽

Hirotoshi Mori

Keyword(s):

Molecular Dynamics ◽

Supercritical Fluid ◽

Fluid Phase ◽

Md Simulations ◽

Effective Fragment Potential

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Effective Fragment Potential Version 2 - Molecular Dynamics (EFP2-MD) Simulation for Investigating Solution Structures of Ionic Liquids

Chemistry Letters ◽

10.1246/cl.160366 ◽

2016 ◽

Vol 45 (8) ◽

pp. 1009-1011 ◽

Cited By ~ 6

Author(s):

Nahoko Kuroki ◽

Hirotoshi Mori

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Md Simulation ◽

Solution Structures ◽

Effective Fragment Potential

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Quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD) study on intra-molecular proton transfer of glycine in water

Chemical Physics Letters ◽

10.1016/j.cplett.2012.05.014 ◽

2012 ◽

Vol 539-540 ◽

pp. 218-221 ◽

Cited By ~ 23

Author(s):

Cheol Ho Choi ◽

Suyong Re ◽

Michael Feig ◽

Yuji Sugita

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Quantum Mechanical ◽

Effective Fragment Potential

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Direct Simulations of Anharmonic Infrared Spectra Using Quantum Mechanical/Effective Fragment Potential Molecular Dynamics (QM/EFP-MD): Methanol in Water

The Journal of Physical Chemistry A ◽

10.1021/jp306807v ◽

2012 ◽

Vol 116 (36) ◽

pp. 8965-8971 ◽

Cited By ~ 15

Author(s):

Manik Kumer Ghosh ◽

Jooyong Lee ◽

Cheol Ho Choi ◽

Minhaeng Cho

Keyword(s):

Molecular Dynamics ◽

Infrared Spectra ◽

Quantum Mechanical ◽

Effective Fragment Potential

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Applicability of effective fragment potential version 2 – Molecular dynamics (EFP2-MD) simulations for predicting excess properties of mixed solvents

Chemical Physics Letters ◽

10.1016/j.cplett.2018.01.042 ◽

2018 ◽

Vol 694 ◽

pp. 82-85 ◽

Cited By ~ 2

Author(s):

Nahoko Kuroki ◽

Hirotoshi Mori

Keyword(s):

Molecular Dynamics ◽

Mixed Solvents ◽

Md Simulations ◽

Excess Properties ◽

Effective Fragment Potential

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Nonequilibrium Molecular Dynamics

10.1017/9781139017848 ◽

2017 ◽

Cited By ~ 25

Author(s):

Billy D. Todd ◽

Peter J. Daivis

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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A molecular dynamics study of depolarized interaction induced light scattering in room temperature argon

Molecular Physics ◽

10.1080/00268979709482081 ◽

1997 ◽

Vol 92 (1) ◽

pp. 127-134 ◽

Cited By ~ 4

Author(s):

VICTOR TEBOUL

Keyword(s):

Molecular Dynamics ◽

Light Scattering ◽

Room Temperature

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