Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Macroscopic electric motors continue to have a large impact on almost every aspect of
modern society. Consequently, the effort towards develo** molecular motors,–that can be …

Maximum atom efficiency as well as distinct chemoselectivity is expected for electrocatalysis
on atomically dispersed (or single site) metal centres, but its realization remains challenging …

As the fraction of electricity generation from intermittent renewable sources—such as solar
or wind—grows, the ability to store large amounts of electrical energy is of increasing …

Inspired by the electron transfer properties of quinones in biological systems, we recently
showed that quinones are also very promising electroactive materials for stationary energy …

A novel energy model (VSGB 2.0) for high resolution protein structure modeling is
described, which features an optimized implicit solvent model as well as physics‐based …

This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

In the half past century the development of powerful quantum mechanical methods for the
study of chemical processes involving isolated molecules has known an impressive …

A major revival in the use of classical electrostatics as an approach to the study of charged
and polar molecules in aqueous solution has been made possible through the development …