Environmental effects on excited states dynamics: Insights and benchmarks from quantum chemistry (C05)

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

Complementary state-of-the-art electronic structure methods are combined with excited state dynamics to realize an accurate multiscale approach applicable to key processes in photocatalytic systems. Linear scaling methods are used to benchmark the extent of the quantum region needed for structural and dynamical calculations, while multiconfigurational methods capture detailed electronic structure changes. Selected examples of the CRC will be investigated aiming for an atomistic picture in direct comparison to NMR and transient spectroscopy. The insights are expected to stimulate optimization strategies for 2nd generation photocatalysts with improved performance.

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