Methodology development

Ensemble-based molecular simulation of chemical reactions under vibrational nonequilibrium.
K.M. Bal,  A. Bogaerts and E.C. Neyts
J. Phys. Chem. Lett., 11, 401−406 (2020)

Modeling of CO₂ plasma: effect of uncertainties in the plasma chemistry.
A. Berthelot and A. Bogaerts
Plasma Sources Sci. Technol., 26, 115002 (2017)

Merging metadynamics into hyperdynamics: accelerated molecular simulations reaching time scales from microseconds to seconds.
K.M. Bal and E.C. Neyts
J. Chem. Theory Computat., 11, 4545-4554 (2015)

On the time scale associated with Monte carlo simulations.
K.M. Bal and E.C. Neyts
J. Chem. Phys., 141, 204104 (2014)
Copyright (2014) American Institute of Physics.  This article may be downloaded for personal use only.  Any other use requires prior permission of the author and the American Institute of Physics.  Following article appeared in Journal of Chemical Physics and may be found on their website.
(Selected by Editors of The Journal of Chemical Physics as one "of the most innovative and influential articles in the field of chemical physics" published in the journal in 2014)

Combining molecular dynamics with Monte Carlo simulations: implementations and aplications.
E.C. Neyts and A. Bogaerts
Theor. Chem. Acc., 132, 1320 (2013)