Neudecker Group


In the Neudecker (formerly Stauch) group we focus on Theoretical and Computational Chemistry. We develop and apply quantum chemical methods for the calculation of spectroscopic properties of molecules under various external influences (e.g. mechanical force, pressure, temperature). Please refer to the Research page for more details.

Twitter: @NeudeckerGroup


May 25th, 2023

Sourabh has submitted his PhD thesis today. Huge congrats for this great success! Within the past 3.5 years, he has worked on the mechanical properties of mechanophores in polymers.


May 14th, 2023

Annelene starts working on her Bachelor’s thesis in our group. Welcome! Annelene will study pressure-induced electronic changes in molecules.


May 4th, 2023

In his new preprint, Tarek shows that the rupture forces of mechanophores can be modulated efficiently by electric fields.


April 28th, 2023

In collaboration with the groups of Martin and Teresa Head-Gordon at UC Berkeley we have developed an in-silico NMR laboratory for the calculation of nuclear magnetic shieldings. In our new paper we use the code to calculate NMR observables using different flavors of MP2 and MP3.


April 24th, 2023

Welcome, Marvin, our new research intern. Marvin will benchmark the X-HCFF high-pressure simulation method. His data will be used to refine the approach.


April 4th, 2023

Rahel starts working on her PhD thesis in our group. She will work with a haptic device that allows the mechanical manipulation of single molecules at the computer. For this device she will implement mechanochemical and high-pressure simulatoins. We’re looking forward to this exciting collaboration with Prof. Markus Reiher from the ETH Zürich.


March 9th, 2023

One research internship ends, one Master’s thesis begins: Henry begins working on his Master’s thesis in our group, in cooperation with Dr. Wilke Dononelli at the BCCMS. He works on a general implementation of our JEDI analysis.


March 1st, 2023

Interested in doing a Bachelor's or a Master's thesis in cooperation with industry and/or the Fraunhofer IFAM? We currently offer such joint thesis projects with a focus on the simulation of the mechanical properties of materials. Please contact us if you're interested.


January 12th, 2023

Philipp defends his Master's thesis and is now M.Sc. Philipp Diephaus. Congrats!


January 9th, 2023

The beginning of the year marks the start of not one, but two new eras in our group: Jonas and Alexander start their journeys as PhD students. Furthermore, Siyara continues her research internship in our group. We look forward to a lot of cool science and fun together.


December 1st, 2022

In their new paper, Sourabh, Rahel and Felix show that transition states can be transformed to minima on the PES by applying pressure. We hope to see the first experimental confirmation of this prediction soon.









Prof. Dr. Tim Neudecker
University of Bremen
Institute for Physical and Theoretical Chemistry
Leobener Str. NW2, A4060

D-28359 Bremen, Germany

Tel.: +49 (0)421 218 50280
Email: neudeckerprotect me ?!uni-bremenprotect me ?!.de