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Chemical Science|August 30, 2018
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulationsKristof M Bal, Erik C NeytsThe Journal of Chemical Physics|November 15, 2022
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theoryKristof M Bal, Erik C NeytsPhysical Chemistry Chemical Physics : PCCP|March 21, 2018
Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approachesKristof M Bal, Erik C NeytsJournal of Chemical Theory and Computation|February 19, 2016
Merging metadynamics into hyperdynamics: accelerated molecular simulations reaching time scales from microseconds to secondsKristof M Bal, Erik C NeytsThe Journal of Chemical Physics|November 29, 2014
On the time scale associated with Monte Carlo simulationsKristof M Bal, Erik C NeytsThe Journal of Physical Chemistry Letters|December 24, 2019
Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational NonequilibriumKristof M Bal, Annemie Bogaerts, Erik C NeytsThe Journal of Chemical Physics|September 23, 2020
Free energy barriers from biased molecular dynamics simulationsKristof M Bal, Satoru Fukuhara, Yasushi Shibuta, et al.Physical Chemistry Chemical Physics : PCCP|February 15, 2021
Reaction mechanisms of C(<sup>3</sup>P<sub></sub>) and C<sup>+</sup>(<sup>2</sup>P<sub></sub>) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulationsMohammad Ebrahim Izadi, Kristof M Bal, Ali Maghari, et al.Journal of Chemical Theory and Computation|October 29, 2021
Reweighted Jarzynski Sampling: Acceleration of Rare Events and Free Energy Calculation with a Bias Potential Learned from Nonequilibrium WorkKristof M BalThe Journal of Chemical Physics|October 16, 2021
Nucleation rates from small scale atomistic simulations and transition state theoryKristof M BalPageof 5