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.
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.
Analytic Continuation Component of GreenX published in JOSS
We’re excited to announce the publication of our latest paper in the Journal of Open Source Software: M. Leucke, R. L. Panadés-Barrueta, E. E. Bas, D. Golze, “Analytic continuation component of the GreenX library: robust Padé approximants with symmetry constraints”, Journal of Open Source Software 2025, 10 (109), 7859. The paper presents GX-AC, a new…