K. Rossi

activity

20152026

most citedUncertainty estimation for molecular dynamics and sampling

101 citations · 101 across the 4 of their papers we have counts for

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physics.chem-ph2020★ 101 cited

Uncertainty estimation for molecular dynamics and sampling

Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil +4

Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time…

physics.chem-ph2020

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…

Uncertainty estimation for molecular dynamics and sampling

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