Optimization of Intermolecular Interaction Potential Energy Parameters for Monte-Carlo and Molecular Dynamics Simulations

Intermolecular Interaction ◽

Interaction Potential ◽

Energy Parameters ◽

Intermolecular Interaction Potential ◽

Interaction Potential Energy ◽

A Refined Intermolecular Interaction Potential for Methane: Spectral Analysis and Molecular Dynamics Simulations

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201500358 ◽

2016 ◽

Vol 63 (3) ◽

pp. 282-289 ◽

Cited By ~ 7

Author(s):

Arvin Huang-Te Li ◽

Sheng D. Chao

Keyword(s):

Molecular Dynamics ◽

Spectral Analysis ◽

Intermolecular Interaction ◽

Interaction Potential ◽

Intermolecular Interaction Potential ◽

A comparison of the potential energy parameters of aliphatic alkanes: molecular dynamics simulations of triacylglycerols in the alpha phase

European Biophysics Journal ◽

10.1007/s00249-001-0196-9 ◽

2002 ◽

Vol 31 (2) ◽

pp. 89-101 ◽

Cited By ~ 18

Author(s):

Indira Chandrasekhar, Wilfred F. van Gunst

Keyword(s):

Molecular Dynamics ◽

Potential Energy ◽

Alpha Phase ◽

Energy Parameters ◽

Multiproperty determination of a new N2–Ar intermolecular interaction potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.464547 ◽

1993 ◽

Vol 98 (10) ◽

pp. 7926-7939 ◽

Cited By ~ 65

Author(s):

L. Beneventi ◽

P. Casavecchia ◽

G. G. Volpi ◽

C. C. K. Wong ◽

F. R. W. McCourt

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Intermolecular Interaction ◽

Interaction Potential ◽

Energy Surface ◽

Intermolecular Interaction Potential ◽

Interaction Potential Energy

Corrigendum to “Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys” [Scripta Materialia 108 (2015) 19–22]

Scripta Materialia ◽

10.1016/j.scriptamat.2016.07.026 ◽

2016 ◽

Vol 124 ◽

pp. 198

Author(s):

R.G.A. Veiga ◽

H. Goldenstein ◽

M. Perez ◽

C.S. Becquart

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Screw Dislocation ◽

Low Carbon ◽

Dynamics Simulations ◽

Cottrell Atmospheres

Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)

Molecular Simulation ◽

10.1080/08927022.2021.1991579 ◽

2021 ◽

pp. 1-10

Author(s):

Merve Ayvaz Koroglu ◽

Ozge Kurkcuoglu ◽

Fethiye Aylin Sungur

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Controlled Release ◽

A Study of Permeation of n-Butane through ZSM-5 Membrane by Using Monte Carlo and Equilibrium/Non-Equilibrium Molecular Dynamics Simulations.

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN ◽

10.1252/jcej.36.313 ◽

2003 ◽

Vol 36 (3) ◽

pp. 313-321 ◽

Cited By ~ 5

Author(s):

Shin-ichi Furukawa ◽

Tomoshige Nitta

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Non Equilibrium

Pb/Cu (100) surface superstructures: Monte Carlo and molecular dynamics simulations

Surface Science ◽

10.1016/s0039-6028(97)00540-2 ◽

1997 ◽

Vol 392 (1-3) ◽

pp. 163-172 ◽

Cited By ~ 8

Author(s):

S. Tan ◽

A. Ghazali ◽

J.C.S. Le´vy

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct500201y ◽

2014 ◽

Vol 10 (6) ◽

pp. 2281-2290 ◽

Cited By ~ 38

Author(s):

Sirish Kaushik Lakkaraju ◽

E. Prabhu Raman ◽

Wenbo Yu ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Heterogeneous Environments ◽

Organic Solutes ◽

Chemical Potentials ◽

Dynamics Simulations ◽

Grand Canonical

P-A2-07 Multicanonical monte carlo and multicanonical molecular dynamics simulations of peptides

Progress in Biophysics and Molecular Biology ◽

10.1016/s0079-6107(97)80105-8 ◽

1996 ◽

Vol 65 ◽

pp. 36

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations

Scripta Materialia ◽

10.1016/j.scriptamat.2018.08.017 ◽

2019 ◽

Vol 158 ◽

pp. 11-15 ◽

Cited By ~ 7

Author(s):

Chongze Hu ◽

Jian Luo

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Grain Boundary ◽

First Principles ◽

First Principles Calculations ◽

Hybrid Monte Carlo ◽

First Order ◽