Theoretical X-ray Spectroscopies
The group main focus is the X-ray spectroscopies and processes initiated by high-energy light. Such light is available at synchrotrons and free-electron lasers and most of the group effort lies in close collaboration with experimentalists.
Currently, we focus a lot on resonance spectra which 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.
In addition, we would like to understand how solvent changes the character of core-excited states and how charge can be transfered between a solute and solvent. We try to develop new approaches and to investigate both electron and nuclear dynamics.