Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation

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 · 6.1K citations

Bond Dissociation, Chemical Kinetics, Chemical Thermodynamics +15

A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

Donald W. Brenner, Olga Shenderova, Judith A. Harrison et al. · Journal of Physics Condensed Matter · 2002 · 3.7K citations · Full text

Engineering, Computational Chemistry, Solid Carbon +16

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 · 2.5K citations

Engineering, Oxidation Resistance, Computational Chemistry +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 · 2.2K citations · Full text

Engineering, Mechanical Engineering, Material Simulation +18

New empirical model for the structural properties of silicon

J. Tersoff · Physical Review Letters · 1986 · 1.4K citations

Empirical Interatomic Potential, Engineering, Physics +15