Development and Application of Novel Quantum-Chemical Excited-State Methods for the Accurate Description of Photocatalytic Processes (C05)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 444632635

We will develop novel quantum-chemical excited-state methods for describing vibronic effects, magnetic properties, and non-adiabatic molecular dynamics simulations based on our constraint-based orbital-optimized excited state method (COOX), make them available to the CRC, and apply them collaboratively within the CRC. In collaboration with experimental groups, new photosensitizers based on ring-contracted flavins and photocatalytic reaction mechanisms in enzymatic environments will be studied. Furthermore, we will support the development of a novel ultra-sensitive NMR technique and a time-resolved EPR method by calculating the relevant spectroscopic parameters.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 325: Assembly Controlled Chemical Photocatalysis
• Applicant Institution: Universität Regensburg
• Project Heads: Professor Dr. Christian Ochsenfeld; Professorin Dr. Regina de Vivie-Riedle, until 7/2024 (†)