Photoexcitation of Complex Molecular Systems through Combined First Principles Simulations and Data-Driven Approaches

Title:

Photoexcitation of Complex Molecular Systems through Combined First Principles Simulations and Data-Driven Approaches

Schedule:

Date: 12^th December, 2023 (Wednesday)

Time:  5 - 6 pm (HKT)

Venue: Lecture Theatre P1, Chong Yuet Ming Chemistry Building

Speaker:

Prof. Sijia Dong

Department of Chemistry and Chemical Biology

Northeastern University

Abstract:

Accurate simulations of the electronic excited states of complex molecular systems are critical in the development of photocatalysts and other systems important in energy and biomedical applications, but such simulations have been challenging due to their prohibitive computational costs. In this talk, we discuss our work on using machine learning and automation to accelerate electronic structure theory, including many-body perturbation theory and multireference methods, by 10 times or more. We also showcase our recent findings on photoenzymes, a new class of photoredox catalysts repurposed from non-photo-driven natural enzymes for non-natural asymmetric radical reactions difficult to achieve by small-molecule catalysts. In specific, we discuss our recent results on understanding the photo-driven reactions of flavin-dependent enzymes through using a combination of electronic structure theory, molecular dynamics simulations, multiscale modeling, and data-driven approaches.

- ALL ARE WELCOME -