Temperature-dependent water corrosion mechanism of silicon carbide: Atomic insights from reactive molecular dynamics simulation

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

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

Natural Sciences, Chemistry, Physics +17

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

Alexander Stukowski · Modelling and Simulation in Materials Science and Engineering · 2009 · 16.1K 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

The ReaxFF reactive force-field: development, applications and future directions

Thomas P. Senftle, Sungwook Hong, Md Mahbubul Islam et al. · npj Computational Materials · 2016 · 2.3K citations · Full text

Natural Sciences, Chemistry, Materials Science +16