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The Journal of Chemical Physics|November 21, 2012
Peptide salt bridge stability: from gas phase via microhydration to bulk water simulationsEva Pluhařová, Ondrej Marsalek, Burkhard Schmidt, et al.Journal of Chemical Theory and Computation|December 13, 2018
Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation ApproachEva Pluhařová, Pavel Jungwirth, Nobuyuki Matubayasi, et al.The Journal of Chemical Physics|January 9, 2022
Electronic structure of the solvated benzene radical anionKrystof Brezina, Vojtech Kostal, Pavel Jungwirth, et al.Physical Chemistry Chemical Physics : PCCP|June 26, 2012
Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarizationLuís Pegado, Ondrej Marsalek, Pavel Jungwirth, et al.The Journal of Physical Chemistry. A|June 24, 2021
Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound SpeciesVojtech Kostal, Krystof Brezina, Ondrej Marsalek, et al.The Journal of Chemical Physics|June 17, 2018
Decoding the spectroscopic features and time scales of aqueous proton defectsJoseph A Napoli, Ondrej Marsalek, Thomas E MarklandThe Journal of Chemical Physics|August 15, 2023
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulationsAustin O Atsango, Tobias Morawietz, Ondrej Marsalek, et al.Physical Review Letters|September 28, 2010
Dynamics of electron localization in warm versus cold water clustersOndrej Marsalek, Frank Uhlig, Tomaso Frigato, et al.Nature Communications|May 9, 2025
Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metalsMarco Vitek, Igor Rončević, Ondrej Marsalek, et al.The Journal of Chemical Physics|December 15, 2025
Multi-head committees enable direct uncertainty prediction for atomistic foundation modelsHubert Beck, Pavol Simko, Lars L Schaaf, et al.Pageof 4