Modelling of photochemistry in UV-Vis and X-ray domains in complex molecular systems
GA ČR project 25-15408S
This project aims to develop an innovative and scalable theoretical framework for modeling X-ray
spectroscopies and to improve interpretability and chemical insight obtained within the
rapidly developping state-of-the-art X-ray experiments. The tools and framework will be utilized
to address fundamental questions on the reaction mechanisms and photochemistry in complex
molecular systems, such as photoswitches or catalytically active metal complexes, operating
under realistic reaction conditions. We will emphasise the application potential of resonant
Auger electron spectroscopy which is site and element-specific and which provides
unprecedented information density on structural and electronic structure properties of molecules.