13 citations · 23 across the 3 of their papers we have counts for
5 papers
Machine learning potentials for complex aqueous systems made simple
Christoph Schran, Fabian L. Thiemann, Patrick Rowe +3
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as soli…
Benzene Radical Anion Microsolvated in Ammonia Clusters: Modelling the Transition from an Unbound Resonance to a Bound Species
Vojtech Kostal, Krystof Brezina, Ondrej Marsalek +1
The benzene radical anion, well-known in organic chemistry as the first intermediate in the Birch reduction of benzene in liquid ammonia, exhibits intriguing properties from the po…
Committee neural network potentials control generalization errors and enable active learning
Christoph Schran, Krystof Brezina, Ondrej Marsalek
It is well known in the field of machine learning that committee models improve accuracy, provide generalization error estimates, and enable active learning strategies. In this wor…
Benzene radical anion in the context of the Birch reduction: when solvation is the key
Krystof Brezina, Pavel Jungwirth, Ondrej Marsalek
The benzene radical anion is an important intermediate in the Birch reduction of benzene by solvated electrons in liquid ammonia. Beyond organic chemistry, it is an intriguing subj…
Quantum dynamics and spectroscopy of ab initio liquid water: the interplay of nuclear and electronic quantum effects
Ondrej Marsalek, Thomas E. Markland
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation o…