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The Journal of Physical Chemistry. B|July 6, 2026
More Converged, Less Accurate? Reassessing Standard Choices for Ab Initio Water Using Machine Learning PotentialsHubert Beck, Ondrej MarsalekThe Journal of Physical Chemistry Letters|March 16, 2017
Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum EffectsOndrej Marsalek, Thomas E MarklandThe Journal of Chemical Physics|February 8, 2016
Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theoryOndrej Marsalek, Thomas E MarklandThe Journal of Physical Chemistry Letters|July 7, 2020
Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the KeyKrystof Brezina, Pavel Jungwirth, Ondrej MarsalekPhysical Chemistry Chemical Physics : PCCP|July 14, 2011
From a localized H3O radical to a delocalized H3O+···e- solvent-separated pair by sequential hydrationFrank Uhlig, Ondrej Marsalek, Pavel JungwirthThe Journal of Physical Chemistry Letters|August 19, 2015
Electron at the Surface of Water: Dehydrated or Not?Frank Uhlig, Ondrej Marsalek, Pavel JungwirthThe Journal of Chemical Physics|September 16, 2020
Committee neural network potentials control generalization errors and enable active learningChristoph Schran, Krystof Brezina, Ondrej MarsalekJournal of Chemical Theory and Computation|September 25, 2023
Reducing the Cost of Neural Network Potential Generation for Reactive Molecular SystemsKrystof Brezina, Hubert Beck, Ondrej MarsalekThe Journal of Physical Chemistry Letters|August 21, 2015
Unraveling the Complex Nature of the Hydrated ElectronFrank Uhlig, Ondrej Marsalek, Pavel JungwirthAccounts of Chemical Research|September 9, 2011
Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamicsOndrej Marsalek, Frank Uhlig, Joost VandeVondele, et al.Pageof 4