V. Jurásková

most citedSimulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH

_{3}

_{3}

H and H

_{2}

_{2}

in phenol

40 citations · 55 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2022★ 15 cited

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Veronika Juraskova, Frederic Celerse, Ruben Laplaza +1

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry and functional materials to name a few. Yet, their co…

physics.chem-ph2020★ 40 cited

Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH $_{3}$ SO $_{3}$ H and H $_{2}$ O $_{2}$ in phenol

Kevin Rossi, Veronika Juraskova, Raphael Wischert +3

We present a generally-applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in explicit solvent u…

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH3​SO3​H and H2​O2​ in phenol

Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH $_{3}$ SO $_{3}$ H and H $_{2}$ O $_{2}$ in phenol