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
Welcome Luis Ignacio!
Luis Ignacio joined our group as Postdoc. As part of the ERC StG project “PhotoMat”, he will work on many-body perturbation methods for the description of photochemical processes at interfaces.
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.