Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

The utilization of CO2 via electrochemical reduction constitutes a promising approach
toward production of value-added chemicals or fuels using intermittent renewable energy …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

While many approaches to predict aqueous pKa values exist, the fast and accurate
prediction of non‐aqueous pKa values is still challenging. Based on the iBonD experimental …

Molecule property prediction has gained significant attention in recent years. The main
bottleneck is the label insufficiency caused by expensive lab experiments. In order to …

The antioxidative nature of chemicals is now routinely studied using computational quantum
chemistry. Scientists are constantly proposing new approaches to investigate those …

Herein we investigate computationally in detail the mechanism of the formation of the
carboxylate adduct during the electroreduction of CO2 in water catalysed by cobalt …

Light-driven conversion of CO2 to chemicals provides a sustainable alternative to fossil
fuels, but homogeneous systems are typically limited by cross reactivity between different …

We recently showed for a large data set of p K as and reduction potentials that free energies
calculated directly within the SMD continuum model compares very well with corresponding …