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.

X (Twitter): @NeudeckerGroup


19th, April, 2024

Our new paper details the implementation of a generalized JEDI strain analysis, which can be used to rationalize chemical processes in mechano- and high-pressure chemistry of molecular and periodic systems. Congratulations to Henry, Sanna (both former Master’s students in our group) and Wilke for this exciting publication.


16th, April, 2024

Today, two Master's students, Marvin and Nico, are starting their work in our group. Marvin will be working on the further development of the JEDI analysis, while Nico will be testing various molecular surfaces in high-pressure simulations. We are looking forward to a lot of exciting science!


2nd, April, 2024

How large does a molecular cluster need to be to show bulk properties? We discuss this question in our new perspective article. Thanks to Norman Sieroka and Tammo Lossau for the fun collaboration.


28th, March, 2024

The new CREST paper is out now. Felix has contributed an implementation of X-HCFF for high-pressure simulations of molecular ensembles. Details will follow.


8th, March, 2024

In our new review article, we present simulation methods for high-pressure chemistry and show examples of pressure-induced reactions and other exciting effects in molecules and materials under high pressure.


23rd, February, 2024

In their new paper, Rahel and Felix present the analytical X-HCFF Hessian, that allows the fast and accurate calculation of pressure-dependend vibrational frequencies.


23rd, January, 2024

In our new preprint we present a publicly available implementation of the JEDI analysis. Our code​​​​​​​ allows strain analyses of mechanically deformed molecular and solid-state systems.


8th, January, 2024

David begins his research internship in our group. He will simulate materials under the influence of ionizing radiation.


5th, December, 2023

In her new preprint, Rahel presents an analytical Hessian for the X-HCFF method that allows the calculation of high-pressure IR and Raman spectra.


1st, December, 2023

In our new preprint we provide an overview of simulation techniques for atoms, molecules and periodic materials under high pressure. Thanks to Felix, Chieh-Min and Dr. Wilke Dononelli from the BCCMS.


October 30th, 2023

Yannik from the group of Anne Staubitz has synthesized some intriguing BN-containing helicenes, and Sourabh has contributed calculations of the excited states. Congrats to this interesting paper!


October 27th, 2023

In their new paper, Sourabh and Alexander present a multiscale modeling approach for the activation of the spiropyran mechanophore. It resulted from a fun collaboration with the group of Lucio Colombi Ciacchi.


October 23rd, 2023

Today Nico startet his internship, he will simulate high pressure Raman spectra of hydrogen. Welcome Nico!


October 11th, 2023

Philipp from the Staubitz group has synthesized a compound with an unusual B-N bond, and Tarek has contributed some NBO calculations. You can read up on the details here.












Prof. Dr. Tim Neudecker
University of Bremen
Institute for Physical and Theoretical Chemistry
Leobener Str. 6, UFT, 1250

D-28359 Bremen, Germany

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