Photochemistry from a theoretical and computational perspective

by Prof. Basile Curchod (University of Bristol, School of Chemistry)

Tuesday 16 Sept 2025, 13:00 → 14:00 Europe/Berlin

EB<aB1.173 (European XFEL )

In this seminar, I will briefly introduce the approaches available to computational chemists to simulate the photochemistry of a molecule in the gas phase. I will then provide an example where excited-state (and ground-state) dynamics have been used to interpret the photochemistry of thiophenone, in particular the formation of exotic photoproducts monitored with time-resolved photoelectron spectroscopy and ultrafast electron diffraction (UED). Based on this success, one may wonder whether excited-state dynamics is mature enough to predict the outcome of a photochemical reaction. I will discuss a recent community effort that tried to address this question by predicting (i) the photochemistry of cyclobutanone and (ii) its expected UED signal before the experiment was conducted. I will then conclude by highlighting the critical importance of adequately describing the photoexcitation process in excited-state dynamics.