Investigation of iron carbide (Fe3C) corrosion in water and acidic solution using ReaxFF molecular dynamics

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

Computing, High-performance Computing, Physics +10

P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations

Ricardo Andrade, Ernesto G. Birgin, J. M. Martı́nez · Journal of Computational Chemistry · 2009 · 9.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

<i>Mercury</i>: visualization and analysis of crystal structures

Clare F. Macrae, Paul R. Edgington, Patrick McCabe et al. · Journal of Applied Crystallography · 2006 · 7.1K citations

Natural Sciences, Chemistry, Visualization +17

ReaxFF:  A Reactive Force Field for Hydrocarbons

Adri C. T. van Duin, Siddharth Dasgupta, François Lorant et al. · The Journal of Physical Chemistry A · 2001 · 6.3K citations

Natural Sciences, Chemistry, Physics +17

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard · The Journal of Physical Chemistry A · 2008 · 2.6K citations

Natural Sciences, Chemistry, Physics +17