Project Details
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