General Theoretical Chemistry B08

This project investigates the intersection of organic polaritons, photo-chemistry, and molecular spintronics to advance organic electronic devices. Leveraging the consortium’s expertise in N-heteropolycycle-based materials, the research aims to optimize energy and charge transport through cavity-mediated interactions. The theoretical framework extends beyond traditional ultrafast photo-physics to simulate long-time steady-state dynamics in open quantum systems.

A primary objective is the microscopic rationalization of electronic spin-dynamics. By utilizing light-induced ring currents in high-symmetry molecules, the work explores innovative molecular pathways to achieve the optical control of electronic spins. This multidisciplinary approach combines first-principles electronic structure calculations with high-dimensional quantum molecular dynamics to establish a systematized understanding of cavity-spin-light-matter interactions at the molecular scale.