Concepedia

Molecular Simulation Of Interfaces

Molecular Simulation of Interfaces is a computational methodology within interfacial thermodynamics that employs atomistic or coarse-grained models to predict the structural, dynamic, and thermodynamic properties of phase boundaries by simulating the statistical mechanics of molecular interactions at heterogeneous interfaces.

1.4K

Publications

83K

Citations

3.5K

Authors

1K

Institutions

Publications per year

2017–2026

389

Parents

Publications

1.4K

Constant pressure molecular dynamics simulation: The Langevin piston method

Scott E. Feller, Yuhong Zhang, Richard W. Pastor et al. · The Journal of Chemical Physics · 1995 · 4.5K citations

, , +17

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials

Hendrik Heinz, Richard A. Vaia, Barry L. Farmer et al. · The Journal of Physical Chemistry C · 2008 · 1.1K citations

, , +17

Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model

Andriy Kovalenko, Fumio Hirata · The Journal of Chemical Physics · 1999 · 675 citations

, , +17

DL_POLY: Application to molecular simulation

William R. Smith, Chin W. Yong, P. Mark Rodger · Molecular Simulation · 2002 · 624 citations

, , +16

A reactive molecular dynamics simulation of the silica-water interface

Joseph Fogarty, Hasan Metin Aktulga, Ananth Grama et al. · The Journal of Chemical Physics · 2010 · 539 citations

, , +17

1–5 of 1.4K

Authors

3.5K

  1. PM
    Patrice Malfreyt

    Centre National de la Recherche Scientifique, France

    30 publications · 1.5K citations

    26

    h-index

  2. AG
    Aziz Ghoufi

    Centre National de la Recherche Scientifique, France

    19 publications · 1.1K citations

    18

    h-index

  3. PJ
    Pál Jedlovszky

    Eötvös Loránd University, Hungary

    19 publications · 1.2K citations

    16

    h-index

  4. GH
    George Horvai

    Budapest University of Technology and Economics, Hungary

    14 publications · 829 citations

    13

    h-index

  5. EA
    Erich A. Müller

    Imperial College London, United Kingdom

    14 publications · 538 citations

    12

    h-index

1–5 of 3.5K

Institutions

1K

  1. Centre National de la Recherche Scientifique

    Paris, France

    38 h-index

    208 publications

    12.1K citations

  2. Université Clermont Auvergne

    Clermont-Ferrand, France

    22 h-index

    56 publications

    3.1K citations

  3. Imperial College London

    London, United Kingdom

    22 h-index

    58 publications

    3.1K citations

  4. Pennsylvania State University

    State College, United States

    18 h-index

    49 publications

    3.1K citations

  5. University of California, Berkeley

    Berkeley, United States

    18 h-index

    40 publications

    3.5K citations

  6. Pacific Northwest National Laboratory

    Richland, United States

    16 h-index

    29 publications

    2.8K citations

  7. Max Planck Institute for Polymer Research

    Mainz, Germany

    16 h-index

    50 publications

    2.8K citations

  8. Chinese Academy of Sciences

    Beijing, China

    16 h-index

    73 publications

    2.8K citations

1–8 of 1K

Venues

  1. The Journal of Chemical Physics

    262 publications · 22.5K citations

    75

    h-index

  2. The Journal of Physical Chemistry B

    79 publications · 5.5K citations

    41

    h-index

  3. The Journal of Physical Chemistry C

    68 publications · 4.5K citations

    35

    h-index

  4. Physical Chemistry Chemical Physics

    PCCP · 44 publications · 2K citations

    29

    h-index

  5. Molecular Physics

    38 publications · 2.3K citations

    25

    h-index

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