most citedDeveloping machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

21 citations · 21 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2024

Elucidating the Nature of -hydrogen Bonding in Liquid Water and Ammonia

Krystof Brezina, Hubert Beck, Ondrej Marsalek

Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the -hydrogen bond. In this work, we report ab initio path integral molecular…

physics.chem-ph2023★ 21 cited

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Austin O. Atsango, Tobias Morawietz, Ondrej Marsalek +1

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanism…