Speaker
Description
The theoretical characterization of the time-resolved X-ray spectra in solution requires simulation of the correlated electronic and nuclear motion with the help of advanced electronic structure methods. The goal behind this work is to use different quantum mechanical techniques to provide a realistic depiction of the coupled electronic and nuclear dynamics. For an instance, ab initio molecular dynamics along with surface-hopping dynamics will be used for simulating electronic ground state and photo-induced excited states along with extended models for adequate modeling of the solvent degrees of freedom. For a precise description of the X-ray-induced core-level spectra, time-dependent density functional theory will be implemented.
The devised theoretical model will not only provide insight into the dynamics of charge-transfer reactions in solutions but also the modeling of time-resolved X-ray spectroscopy.
