Monte Carlo and Molecular Dynamics Simulations of Interfacial Structure in Lithium-Montmorillonite Hydrates

Langmuir ◽

10.1021/la9603176 ◽

1997 ◽

Vol 13 (7) ◽

pp. 2074-2082 ◽

Author(s):

Fang-Ru Chou Chang ◽

N. T. Skipper ◽

Garrison Sposito

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Interfacial Structure ◽

Dynamics Simulations

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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 ◽

Molecular Dynamics Simulations ◽

Screw Dislocation ◽

Dynamics Simulations ◽

Cottrell Atmospheres

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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 ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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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 ◽

Author(s):

Shin-ichi Furukawa ◽

Tomoshige Nitta

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Non Equilibrium

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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 ◽

Author(s):

S. Tan ◽

A. Ghazali ◽

J.C.S. Le´vy

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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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 ◽

Author(s):

Sirish Kaushik Lakkaraju ◽

E. Prabhu Raman ◽

Wenbo Yu ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Heterogeneous Environments ◽

Organic Solutes ◽

Chemical Potentials ◽

Dynamics Simulations ◽

Grand Canonical

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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 ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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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 ◽

Author(s):

Chongze Hu ◽

Jian Luo

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Grain Boundary ◽

Molecular Dynamics Simulations ◽

First Principles ◽

First Principles Calculations ◽

Hybrid Monte Carlo ◽

First Order ◽

Dynamics Simulations

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Monte Carlo and Molecular Dynamics Simulations

Modern Techniques in Computational Chemistry: MOTECC™-89 ◽

10.1007/978-94-010-9057-5_8 ◽

1989 ◽

pp. 363-423 ◽

Author(s):

E. Clementi ◽

G. Corongiu ◽

G. C. Lie ◽

U. Niesar ◽

P. Procacci

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-019-3929-3 ◽

2019 ◽

Vol 25 (2) ◽

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Gas Separation ◽

Grand Canonical Monte Carlo ◽

Chitosan Membranes ◽

Dynamics Simulations ◽

Grand Canonical

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

Large-Scale Scientific Computing - Lecture Notes in Computer Science ◽

10.1007/978-3-642-29843-1_52 ◽

2012 ◽

pp. 464-471

Author(s):

Dragan Sahpaski ◽

Ljupčo Pejov ◽

Anastas Misev

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Potential Energy ◽

Molecular Dynamics Simulations ◽

Intermolecular Interaction ◽

Interaction Potential ◽

Energy Parameters ◽

Intermolecular Interaction Potential ◽

Interaction Potential Energy ◽

Dynamics Simulations

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