Electronic Structure Theory, Molecular Properties and Computational Spectroscopy

We work on the development of reliable quantum chemical methods and corresponding software and simulation technology, to model a variety of molecular properties and spectroscopic effects.

We use them to gain insight into the targeted effects and unravel their fundamental information content; to benchmark less accurate computational methods; to guide and assist the design and/or calibration of novel experiments.

We focus in particular on advanced X-ray spectroscopies, photoionization and photoelectron phenomena, magneto-optical and magneto-electric effects, selected pump-probe experiments and excited-state (chiral and non-chiral) spectroscopies, and intense laser-field phenomena.