Project C03

C03 From electron transfer to chemical energy storage: first-principles studies of correlated processes

The focus of the central theory project C03 in the topical area C is on the theoretical understanding of correlated processes in energy conversion involving electrons, protons or polarons under conditions as close as possible to in situ. For this purpose, a hierarchy of methods from wave function methods via density functional theory to machine learning potentials will be applied to charge transfer processes of transition metal compounds in oligo-nuclear metal grid complexes, in aqueous solution, and at solid/liquid interfaces.