Supramolecular Systems: Spectroscopy and Catalysis

Aggregation of organic molecules and nano-clusters leads to formation of complex architectures, that exhibit strongly structure dependent optical properties. Furthermore, new phenomena such as exciton and electron transport but also enhancement of photocatalytic activity emerge upon aggregation. We study these light-induced functions by employing real-time dynamics simulations within the framework of our field-induced surface hopping (FISH) approach in combination with efficient methods such as lc-TDDFTB for the description of electronic structure and furthermore develop new methodology in order to describe transport properties in organic electronics as well as in photocatalytic water splitting.