Atomistic investigations of the molecular assembly of N-heteropolycycles (C14*)

• 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 to provide a comprehensive understanding of the molecular assembly of N-heteropolycyclic compounds on surfaces. Theoretical investigations will be performed to elucidate the interplay between molecule-substrate and molecule-molecule interactions. The structure, energetics, electronic properties, and dynamics of N-heteropolycyclics adsorbed on metal surfaces will be analyzed by periodic Density Functional Theory calculations. To capture the structural and dynamic phenomena at larger time and length scales by atomistic simulations, we will develop and apply interatomic potentials to describe N-heteropolycyclics on surfaces.

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