Simulating Photochemical Processes with Approximate Methods

Simulating Photochemical Processes with Approximate Methods

Author(s): Christoph Bannwarth

Publication: Bunsen-Magazin 2023, 6, 194-196

Publisher: Deutsche Bunsen-Gesellschaft für physikalische Chemie e.V., Frankfurt

Language: English

DOI: 10.26125/nska-zg36

Abstract: In my research group at RWTH Aachen University, we aim for the predictive simulation of photophysical and photochemical processes using a multi-level quantum chemical setup. Here, sampling of minimum and state intersection geometries using semiempirical electronic structure theory is followed-up with calculations at higher levels of theory. From this workflow, we can obtain mechanistic insight into photochemical reactions and the origins of experimentally observed fluorescence quantum yields.

Cite this:  C. Bannwarth, Bunsen-Magazin 2023, 6, 194-196, DOI: 10.26125/nska-zg36

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