Theoretical Resonant Auger Spectroscopy
At present, one of my main focus is the Auger resonance spectroscopy. Auger resonance spectra carry information of both the valence space of molecules (the most difficult region for chemists) and the unoccupied orbitals (which is important in photochemistry). However, modeling and interpretation of the spectra is much less developed than in photochemistry in the visible domain and it is developing a range of new techniques. In cooperation with experimentalits we study a small organic molecules and molecules with heteroatoms. The experiments are done at synchrotrons (for instance SOLEIL Paris). We are gradually beginning to understand the subtle details of the signals and the connection to chemistry and photochemistry of molecules.
Theoretical Photochemistry in Solid Phase
This project focuses on modelling solid-state photochemistry and developing tools to assist in their chemical analysis. Recently, much effort has been devoted to understanding and influencing the local environment of catalytic sites in solids so that we are able to achieve the desired properties and associated reactivity. Very promising systems are the so-called atomically dispersed catalysts in which metal atoms (ions of Co, Ni, Cu, Fe, etc.) or small clusters of metals are deposited on nanoparticles (MgO or ZnO, etc.), which have a wide range of practical applications from heterogeneous catalysis to sensing.