Mapping the Chemical Space of Nitrogen-Heteropolycycles (C13*)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 281029004

The goal of this project is the development of a virtual map of N-heteropolycycles. The map represents compounds ordered by similar chemical structures, synthesis, molecular properties and applications. We will develop a comprehensive database of N-heteropolycyclic compounds and use it to train the planned machine learning models. In collaboration with other CRC projects, we will focus on downstream applications, namely charge transport and photophysics.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1249: N-Heteropolycycles as Functional Materials
• Applicant Institution: Ruprecht-Karls-Universität Heidelberg
• Project Head: Professor Dr. Pascal Friederich