ab initio molecular dynamics 1alkali metal cations 1dielectrons 1hydrated electrons 1reactivity 1solvation structure 1
From the 1 of 3 linked papers with an AI index.
3 papers
physics.chem-ph2026
How Alkali Metal Cations Affect the Structure and Reactivity of the Hydrated Dielectron
Tatiana Nemirovich, Pavel Jungwirth, Ondrej Marsalek
The paper uses ab initio molecular dynamics to examine how Li⁺ and Cs⁺ counterions affect the structure and reactivity of hydrated dielectrons in water, showing that cations increa…
physics.chem-ph2026
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…
physics.chem-ph2025
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…