![Simulation Xray Spectra](/polopoly_fs/1.373658!/image/image.jpg_gen/derivatives/article_505/image.jpg)
Using high-level quantum chemistry, we can perform accurate simulations of static and time-resolved X-ray spectra. We are in particular interested in following changes in the electronic structure due to hydrogen-bond dynamics and excited-state dynamics. Using ab initio multi-configurational wave function methods, we have developed tools to study X-ray spectra of metal complexes in different electronic states, and of molecules evolving in core-excited states.
Last updated:
June 5, 2018
Source: Michael Odelius