Page 19 - Book of Abstracts

th
8 Biannual Conference on Chemistry - CHEM 08

Computational Chemistry and Serial Femtosecond

Crystallography in XFEL
Muhamed Amin
Center for Free Electron Laser Sciences, Notkestraße 85, Hamburg 22607-
Germany.
Email: muhamed.amin@desy.de.

ABSTRACT

The advent of the fourth-generation light sources, which are called the X-

ray Free Electron Laser (XFEL) open the door for imaging and recording
chemical interactions on femtoseconds time scale. However, due to
experimental limitations such as resolution and mixed populations of the

imaged crystals, controversial results are obtained. Thus, computational
chemistry has contributed significantly to illustrate the possible dynamics
of the chemical reactions. The oxygen evolution reaction of Photosystem

II is a very good example that shows the important contribution of the
computational chemistry. In my talk, I will discuss the major contributions
from the computational chemistry in the understanding the catalytic

oxygen evolution reaction in the light of the recent XFEL experiments.

BOOK OF ABSTRACTS CHEM 08 (2020) Page 18