Ondrej Marsalek

16PUBLICATIONS
38CO-AUTHORS
Computational chemistryContext learningTransition metal chemistryReaction kinetics and dynamicsComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)
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Publications (16)

|Jul 06, 2026
More Converged, Less Accurate? Reassessing Standard Choices for Ab Initio Water Using Machine Learning Potentials.

|Dec 15, 2025
Multi-head committees enable direct uncertainty prediction for atomistic foundation models.

Hubert Beck, Pavol Simko, Lars L Schaaf

|May 09, 2025
Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals.

Marco Vitek, Igor Rončević, Ondrej Marsalek

|Sep 25, 2023
Reducing the Cost of Neural Network Potential Generation for Reactive Molecular Systems.

Krystof Brezina, Hubert Beck, Ondrej Marsalek

|Aug 15, 2023
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

|Sep 14, 2021
Machine learning potentials for complex aqueous systems made simple.

Christoph Schran, Fabian L Thiemann, Patrick Rowe

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Frequent Collaborators

6 joint publications

Pavel Jungwirth

4 joint publications

Thomas E Markland

4 joint publications

Krystof Brezina

3 joint publications

Hubert Beck