21 citations · 67 across the 9 of their papers we have counts for
17 papers · 1 filter
How Alkali Metal Cations Affect the Structure and Reactivity of the Hydrated Dielectron
Tatiana Nemirovich, Pavel Jungwirth, Ondrej Marsalek
Hydrated electrons of opposite spins pair to form dielectrons at sufficiently high concentrations that can be achieved by dissolution of alkali metals in water. While experimental…
More converged, less accurate? Reassessing standard choices for ab initio water using machine learning potentials
Hubert Beck, Ondrej Marsalek
Accurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the c…
Multi-head committees enable direct uncertainty prediction for atomistic foundation models
Hubert Beck, Pavol Simko, Lars L. Schaaf +2
Machine learning potentials have become a standard tool for atomistic materials modelling. While models continue to become more generalisable, an open challenge relates to efficien…
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…
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…
Reducing the cost of neural network potential generation for reactive molecular systems
Krystof Brezina, Hubert Beck, Ondrej Marsalek
Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, es…