Neudecker Group

News

June 1st, 2026

Noah begins his PhD project in our group. He will develop quantum chemical methods for simulating chemical systems under high hydrostatic pressure. Welcome, Noah, we’re looking forward to our joint work on exciting projects.

May 28th, 2026

Konstantin begins working on his Bachelor’s thesis in our group. In collaboration with Marvin, he hill investigate bond breaking events in mechanochemistry using various analysis tools. Welcome, Konstantin.

May 26th, 2026

In their latest publication, Nico and Felix present an independent tessellation routine for the GOSTSHYP and X-HCFF pressure simulation methods in Q-Chem. The routine enables a robust combination of both approaches with implicit solvation models, thereby stabilizing zwitterionic states and reproducing experimental Raman spectra and reaction pathways under pressure.

May 19th, 2026

In his new paper, Alexander investigates spiropyran-doped PMMA, a mechanochromic polymer. By combining quantum chemical simulations with atomistic and coarse-grained Molecular Dynamics, he reproduces experimental onset strains and shows that spiropyran is activated most readily in the central part of the polymer chains. Thanks to Lucio Colombi Ciacchi for this great collaboration, and congrats, Alexander, to your paper!

May 18th, 2026

The Deutsche Forschungsgemeinschaft will fund the Collaborative Research Center Polymer Mechanochemistry, which will be located at RWTH Aachen. Together with Prof. Dr. Christoph Bannwarth and Dr.-Ing. Khiêm Vu Ngoc we will work on two sub-projects dealing with the design of new mechanophores and the multiscale modeling of mechanochromic polymers, respectively. We are looking forward to these exciting collaborative projects in this highly promising research area.

May 13th, 2026

Basila has successfully defended her master thesis and is now M. Sc. Basila Bhanu Pattani Ameerjan. Congratulations!

May 12th, 2026

Paula begins working on her Bachelor’s thesis in our group. In collaboration with Alexander she will use various computational methods to investigate electronic properties of organic molecules under pressure. Welcome, Paula.

April 28th, 2026

Pia begins working on her Bachelor’s thesis in our group. Supported by Annelene she will investigate transition states under hydrostatic pressure. Welcome, Pia.

March 1st, 2026

Today, Annelene joins our team as a PhD student. Her doctoral research will focus on the simulation of mechanochemical processes in ball mills. Welcome, Annelene! We look forward to an exciting project together.

February 16th, 2026

In cooperation with Jochen Eeckhoudt, Mercedes Alonso, and Frank De Proft from Vrije Universiteit Brussel, Alexander, Annelene, and Felix have published a paper on the aromaticity of benzene under pressure. While pressure-induced changes in aromaticity are small, different types of descriptors show different trends, highlighting the need for a multidimensional analysis. Thanks, Jochen, Mercedes and Frank for this nice collaboration.