N-Heteropolyzyklen als Funktionsmaterialien

Subject Area General Theoretical Chemistry
Prof. Vendrell – PCI, Uni HD

Project Description

The principal goal is to provide a theoretical basis, encompassing structure and dynamics, to elucidate the energy and charge transfer processes of poly-N-heterocyclic compounds strongly coupled to cavity modes. Main objectives include the development of models to describe cavity-modified singlet-fission rates, thus finding strategies to tune them within the cavity structures, and the development of approximate tools, based on classical trajectories for the cavity-coupled system, to extend the treatments to large organic molecules. With these new tools, we aim at closely collaborating in the planning and understanding of the related experimental efforts.