382 citations · 1.1k across the 19 of their papers we have counts for
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Significance of nuclear quantum effects in hydrogen bonded molecular chains
Aleš Cahlík, Jack Hellerstedt, Jesús I. Mendieta-Moreno +10
In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemi…
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…