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
• Subproject of: SFB 1249: N-Heteropolyzyklen als Funktionsmaterialien
• Applicant Institution: Ruprecht-Karls-Universität Heidelberg
• Project Head: Privatdozent Dr. Sebastian Höfener