Neudecker Group

News

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.

April 27th, 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.

March 01, 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 16, 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.

February 12, 2026

Noah successfully defended his master thesis and is now M. Sc. Noah Felis. Congratulations!

February 10, 2026

In Chieh-Min's new paper, he simulates the optical and electronic properties of some organic semiconductors, both in the gas phase and in implicit/explicit crystal environments. His simulations serve as benchmarks that inform the choice of density functional and environmental model in similar systems. Thanks to Tanja Link, Katharina Koschek and Michael Maas for the nice collaboration.