511 citations · 675 across the 8 of their papers we have counts for
9 papers
How Small is Large Enough? Determining Minimal Cluster Sizes for Molecule Adsorption on Interstellar Amorphous Ice
Erik C. Neyts, Christopher King, Irina Grubova +1
Binding energies of molecules on ice mantles are important to understand the evolution of molecular complexity in molecular clouds. They are often computed using density functional…
Effect of Ice Charging on the Astrochemistry of Interstellar Sulfur Bearing Species on Amorphous Solid Water
T. Vorsselmans, I. Grubova, K. Verhagen +4
We aim to derive statistically robust and physically interpretable BE distributions for atomic S and the sulfur-bearing molecules HS, SO, and OCS on neutral and negatively…
Mechanism of the electrochemical hydrogenation of graphene
Y. -C. Soong, H. Li, Y. Fu +17
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mech…
Binding energies of small interstellar molecules on neutral and charged amorphous solid water surfaces
Tobe Vorsselmans, Erik C. Neyts
The interstellar medium (ISM) is all but empty. To date, more than 300 molecules have already been discovered. Because of the extremely low temperature, the gas-phase chemistry is…
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory
Kristof M. Bal, Erik C. Neyts
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweight…
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…