Theoretical Description and Prediction of Molecular Properties of N-heteropolycycles and Transport Properties in the Bulk (B01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 281029004

Quantum chemical ab initio methods have been and will be developed for the reliably accurate calculation of molecular properties, like ionization potentials, electron affinities and excited electronic states as well as linear and non-linear optical spectra of closed- and open-shell N-heteropolycycles in solution as well as in static molecular environments. In close collaboration with experimental groups of the collaborative center, special attention will be paid to non-linear optical properties, singlet fission and polaritonic chemistry of N-heteropolycycles. In addition, spectroscopic signatures and properties of open-shell, neutral and charged N-heteropolycyclic radicals and diradicals will be studied.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1249: N-Heteropolyzyklen als Funktionsmaterialien
• Applicant Institution: Ruprecht-Karls-Universität Heidelberg
• Project Head: Professor Dr. Andreas Dreuw