C03 From electron transfer to chemical energy storage: first-principles studies of correlated processes (Mata, Blöchl)

Electronic structure methods are applied to photoelectrochemical processes with molecular and solid manganite catalysts, as well as to the dynamics of oligo-nuclear metal complexes. The focus will be on the theoretical treatment of correlated processes. Quantum correlations are relevant for the dynamics of charge and spin degrees of freedom on grid compounds. Classical correlations, such as solvent effects and coupled charge transfer reactions, are relevant for the catalytic reactions under study.