Ondrej Marsalek, Ph.D.
Affiliations: | 2017- | Charles University, Prague Czech Republic |
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Parents
Sign in to add mentor| Pavel Jungwirth | grad student | 2008-2012 | IOCB Prague |
| Mark E. Tuckerman | post-doc | 2012-2014 | NYU |
| Thomas E. Markland | post-doc | 2014-2017 | Stanford |
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Publications
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| Atsango AO, Morawietz T, Marsalek O, et al. (2023) Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations. The Journal of Chemical Physics. 159 |
| Brezina K, Kostal V, Jungwirth P, et al. (2022) Electronic structure of the solvated benzene radical anion. The Journal of Chemical Physics. 156: 014501 |
| Schran C, Thiemann FL, Rowe P, et al. (2021) Machine learning potentials for complex aqueous systems made simple. Proceedings of the National Academy of Sciences of the United States of America. 118 |
| Kostal V, Brezina K, Marsalek O, et al. (2021) Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound Species. The Journal of Physical Chemistry. A |
| Cahlík A, Hellerstedt J, Mendieta-Moreno JI, et al. (2021) Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains. Acs Nano |
| Hu Y, Ounkham P, Marsalek O, et al. (2021) Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics. Frontiers in Chemistry. 9: 624937 |
| Schran C, Brezina K, Marsalek O. (2020) Committee neural network potentials control generalization errors and enable active learning. The Journal of Chemical Physics. 153: 104105 |
| Brezina K, Jungwirth P, Marsalek O. (2020) Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key. The Journal of Physical Chemistry Letters. 6032-6038 |
| Buttersack T, Mason PE, McMullen RS, et al. (2020) Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal. Science (New York, N.Y.). 368: 1086-1091 |
| Yuan R, Napoli JA, Yan C, et al. (2019) Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations. Acs Central Science. 5: 1269-1277 |