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
Vibrant: An Open-Source Post-Processing Tool for Vibrational Spectroscopy
We are pleased to announce the publication of our new paper, “Vibrant: A Post-Processing Tool for Computational Vibrational Spectroscopy of Molecules, Liquids and Materials”, in the Journal of Open Source Software: https://joss.theoj.org/papers/10.21105/joss.10136. Vibrant is an open-source Fortran post-processing tool that enables the calculation of vibrational frequencies and IR, Raman, resonance Raman, and absorption spectra through…
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.