Ab Initio Modeling of Time-Resolved Spectra of Photoactive Assemblies (A08*)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2026
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 444632635

Using ab initio molecular dynamics, we will study structure and dynamics of formation and dissociation of photocatalytic systems. In four work packages, we aim to reveal reaction mechanisms atomistically: WP1 studies ground state conformational equilibrium, WP2 calculates UV/Vis spectra, WP3 simulates excited state dynamics via NAMD, and WP4 models experimental signals to interpret time-resolved spectra. We will study complexes of cobalt (A04, A05), Lewis acids and quinoline (B01), and hydrogen-bonded complexes (B07, B08). Furthermore, we use synergies between theory projects C05 and B09, in spectroscopic characterization, and conformational sampling, respectively.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 325: Assembly Controlled Chemical Photocatalysis
• Applicant Institution: Universität Regensburg
• Project Head: Professor Dr. Enrico Tapavicza