Computational Photodynamics: From UV Photons to X-rays and Electrons

Computational Photodynamics: From UV Photons to X-rays and Electrons
Date & Time: 
Thursday, October 13, 2022 - 21:00 to 22:00
Petr Slavíček, University of Chemistry and Technology, Prague
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Computational photodynamics in the visible and UV domain is gradually becoming a mature field, allowing for almost routine simulations of ultrafast photochemical processes taking place on tens to hundreds of femtoseconds. The enormous development of the field was initiated by a renewed interest in photochemistry, especially in the context of solar energy conversion or advanced photocatalytic schemes.

In my presentation, I will focus on parallels of photochemistry with chemistry initiated by high-energy radiation. The field of X-ray photochemistry relies on the molecular transformations caused by (tunable) X-rays. With much better understanding of X-ray/matter interaction via novel experimental setups, this opens completely new opportunities. Next, I will talk about chemical transformation initiated by an electron beam. Electrons allow us to excite directly spin-forbidden states and we thus exploit pathways not available for the photochemistry.

These novel reaction schemes require significant modification of the theoretical toolbox. In the talk, I will present both the results of theoretical calculations from our laboratory and experimental approaches used in cooperating experimental groups, and I will briefly report on new possible applications opened up by novel high-energy photon sources (synchrotrons, free electron lasers, table top x-ray sources).

Additionally, I will also briefly discuss the current state and practice of photodynamics simulations. I will pose a provocative question whether we concentrate in our research on the aspects that are really important for understanding the experiment. I will briefly discuss pragmatic approaches to photodynamics, allowing for stable simulations of large systems a longer timescale.


Petr Slavíček (1976) received his M.Sc. in chemistry from Faculty of Science, Charles University, followed by a Ph.D. in molecular physics from Faculty of Mathematics and Physics (2003). After a postdoctoral stay at University of Illinois (with Todd J. Martínez), he established his research group of Theoretical Photodynamics at University of Chemistry and Technology, Prague. The group focuses on theoretical modelling of light induced processes in condensed matter; the group most current research areas are devoted to interactions of high-energy radiation with matter.

Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai