We develop and apply theoretical methodology suitable to investigate aggregation-induced functions in supramolecular structures in the ground and excited state. In particular, we study how supramolecular systems can facilitate (photo-)catalytic reactions and how structural motifs effect charge and exciton transport. We apply new atomistic dynamics simulation techniques allowing us to gain insight into the mechanistic details of these processes. Furthermore, we aim to understand how molecular aggregates are formed and thus, how the formation towards desired structural motifs can be controlled.