Ondrej Marsalek

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 14

Top Topics

Molecular Dynamics Simulations

Anaerobic Digestion

Top Venues

The journal of physical chemistry letters

The Journal of chemical physics

Journal of chemical theory and computation

Proceedings of the National Academy of Sciences of the United States of America

This page only lists publications with an associated author ORCID identifier.

Publications

Krystof Brezina, Hubert Beck, Ondrej Marsalek
Reducing the Cost of Neural Network Potential Generation for Reactive Molecular Systems. Journal of chemical theory and computation (2023)
Christoph Schran, Fabian L Thiemann, Patrick Rowe, Erich A Müller, Ondrej Marsalek, Angelos Michaelides
Machine learning potentials for complex aqueous systems made simple. Proceedings of the National Academy of Sciences of the United States of America 118 (38) (2021)
Aleš Cahlík, Jack Hellerstedt, Jesús I Mendieta-Moreno, Martin Švec, Vijai M Santhini, Simon Pascal, Diego Soler-Polo, Sigurdur I Erlingsson, Karel Výborný, Pingo Mutombo, Ondrej Marsalek, Olivier Siri, Pavel Jelínek
Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains. ACS nano 15 (6) (2021)
Vojtech Kostal, Krystof Brezina, Ondrej Marsalek, Pavel Jungwirth
Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound Species. The journal of physical chemistry. A 125 (26) (2021)
Christoph Schran, Krystof Brezina, Ondrej Marsalek
Committee neural network potentials control generalization errors and enable active learning. The Journal of chemical physics 153 (10) (2020)
Tillmann Buttersack, Philip E Mason, Ryan S McMullen, Hanns Christian Schewe, Tomas Martinek, Krystof Brezina, Martin Crhan, Axel Gomez, Dennis Hein, Garlef Wartner, Robert Seidel, Hebatallah Ali, Stephan Thürmer, Ondrej Marsalek, Bernd Winter, Stephen E Bradforth, Pavel Jungwirth
Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal. Science (New York, N.Y.) 368 (6495) (2020)
Krystof Brezina, Pavel Jungwirth, Ondrej Marsalek
Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key. The journal of physical chemistry letters 11 (15) (2020)
Mark A Boyer, Ondrej Marsalek, Joseph P Heindel, Thomas E Markland, Anne B McCoy, Sotiris S Xantheas
Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds. The journal of physical chemistry letters 10 (5) (2019)
Tillmann Buttersack, Philip E Mason, Ryan S McMullen, Tomas Martinek, Krystof Brezina, Dennis Hein, Hebatallah Ali, Claudia Kolbeck, Christian Schewe, Sebastian Malerz, Bernd Winter, Robert Seidel, Ondrej Marsalek, Pavel Jungwirth, Stephen E Bradforth
Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet. Journal of the American Chemical Society 141 (5) (2019)
Eva Pluhařová, Pavel Jungwirth, Nobuyuki Matubayasi, Ondrej Marsalek
Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach. Journal of chemical theory and computation 15 (2) (2018)
Luis Ruiz Pestana, Ondrej Marsalek, Thomas E Markland, Teresa Head-Gordon
The Quest for Accurate Liquid Water Properties from First Principles. The journal of physical chemistry letters 9 (17) (2018)
Tobias Morawietz, Ondrej Marsalek, Shannon R Pattenaude, Louis M Streacker, Dor Ben-Amotz, Thomas E Markland
The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range. The journal of physical chemistry letters 9 (4) (2018)
Joseph A Napoli, Ondrej Marsalek, Thomas E Markland
Decoding the spectroscopic features and time scales of aqueous proton defects. The Journal of chemical physics 148 (22) (2018)
Ondrej Marsalek, Thomas E Markland
Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects. The journal of physical chemistry letters 8 (7) (2017)