Theoretical Modeling of Small Clusters of N-heteropolycycles
(B07)
Subject Area
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
from 2017 to 2024
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 281029004
New, specialized methods are to be developed in order to describe electron-phonon couplings with the necessary accuracy and, at the same time, ensure applicability for molecular clusters. For this purpose, analytical nuclear second derivatives for density-functional theory (DFT) in combination with frozen-density embedding (FDE) will be derived and implemented to introduce the crucial repulsive boundary conditions of the crystal environment. In close collaboration with experimental groups, low-lying Raman modes of e.g. tetraazaperopyrenes (TAPPs) relevant for charge transport will be investigated.
DFG Programme
Collaborative Research Centres
