56 citations · 141 across the 5 of their papers we have counts for
5 papers
Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning
Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck +2
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation wi…
Effect of a Tertiary Butyl Group on Polar Solvation Dynamics in Aqueous Solution: A Computational Approach
Esther Heid, Christian Schröder
The current computational study investigates the changes in solvation dynamics of water when introducing hydrophobic side chains to the molecular probe N-methyl-6-oxyquinolinium be…
Computational solvation dynamics of oxyquinolinium betaine linked to trehalose
Esther Heid, Christian Schröder
Studying the changed water dynamics in the hydration layers of biomolecules is an important step towards fuller understanding of their function and mechanisms, but has shown to be…
The small impact of various partial charge distributions in ground and excited state on the computational Stokes shift of 1-methyl-6-oxyquinolinium betaine in diverse water models
Esther Heid, Sophia Harringer, Christian Schröder
The influence of the partial charge distribution obtained from quantum mechanics of the solute 1-methyl-6-oxyquinolinium betaine in the ground- and first excited state on the time-…
Additive polarizabilities in ionic liquids
Carlos ES Bernardes, Karina Shimizu, José Nuno Canongia Lopes +4
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes an…