Theoretical modeling of energy transport in small molecular clusters of N-heteropolycycles
Subject Area General Theoretical Chemistry
Dr. Höfener - PCI, KIT
The main objectives of this subproject are the computation of vertical excitation energies of molecules in small molecular clusters using embedding approaches to deduce effective system parameters, ranging from coupling strengths to the estimate of transition rates. For this purpose, a subsystem-based formulation will be applied to a semi-empirical combination of time-dependent density functional theory (TDDFT) with multi-configuration wave-function approaches. The new method facilitates the interpretation of the environment impact on molecular response properties in particular for molecules at interfaces.