191 citations · 233 across the 7 of their papers we have counts for
7 papers
Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
Krystof Brezina, Yair Litman, Mariana Rossi
Tip-enhanced Raman spectroscopy (TERS) is a powerful method for imaging vibrational motion and chemically characterizing surface-bound systems. Theoretical simulations of TERS imag…
Elucidating the Nature of -hydrogen Bonding in Liquid Water and Ammonia
Krystof Brezina, Hubert Beck, Ondrej Marsalek
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the -hydrogen bond. In this work, we report ab initio path integral molecular…
Reducing the cost of neural network potential generation for reactive molecular systems
Krystof Brezina, Hubert Beck, Ondrej Marsalek
Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, es…
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…
Electronic Structure of the Solvated Benzene Radical Anion
Krystof Brezina, Vojtech Kostal, Pavel Jungwirth +1
The benzene radical anion is a molecular ion pertinent to several organic reactions, including the Birch reduction of benzene in liquid ammonia. The species exhibits a dynamic Jahn…
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…