Multi-Scale Modeling of Energy and Charge Transfer in N-heteropolycycles (B02)

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

The aim of the work proposed here is to further develop and apply multiscale simulation methods for the simulation of charge and energy transport of poly-N-heterocyclic compounds. The focus will be on (i) understanding the molecular mechanisms of charge transport and the structure-function relationship (ii) quantitative simulation of mobilities, and (iii) the design of new materials with improved transport properties. The developed methods will be further applied to investigate mechanism of aggregation induced emission (AIE).

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