93 citations · 129 across the 5 of their papers we have counts for
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physics.chem-ph2021★ 15 cited
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: Insights from a molecular dynamics model of dissociative chemisorption
Kristof M. Bal, Erik C. Neyts
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules a…
physics.chem-ph2021★ 1 cited
Reweighted Jarzynski sampling: Acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work
Kristof M. Bal
We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of s…
physics.chem-ph2021★ 12 cited
Nucleation rates from small scale atomistic simulations and transition state theory
Kristof M. Bal
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate…