Project Details
Projekt
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)
