Large-Scale Theoretical Spectroscopy
About us
We are a junior group at TU Dresden hosted at the Chair of Theoretical Chemistry. Read more.
Emmy-Noether & ERC StG
The junior group is mainly funded by the Emmy-Noether of the German Research Foundation and an ERC StG. Read more.
News
New paper: in situ insights into ligand exchange kinetics in a 2D MOF
We are excited to announce our contribution to a collaborative study on the solvent-induced restacking transition and ligand exchange kinetics in the 2D paddle-wheel MOF DUT-134(Cu), where we provided theoretical insights into the vibrational modes and Raman spectra. Read it here: https://doi.org/10.1021/jacs.5c22455.
Relocating to Würzburg
As of October 1, 2025, Dorothea has taken up a professorship at the University of Würzburg, and the group is in the process of relocating from Dresden to Würzburg.
New preprint: decoding XPS shake-up satellites with large-scale ab initio theory
We have released a preprint showing how GW+cumulant simulations predict and explain shake-up satellites in X-ray photoelectron spectra of large porphyrins. This work demonstrate how highly accurate and predictive calculations can unlock the chemical information in satellites, broadening the scope of standard XPS measurements. Read it on arXiv: 2509.26057.