Neudecker Group

News

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.

February 09, 2026

Dante starts his research internship with us today. He will investigate Raman spectra of different molecular clusters under pressure. Welcome, Dante!

January 07, 2026

Arvid begins his research internship in our group, in which he simulates pressure-induced spin crossover processes. Welcome, Arvid!

January 05, 2026

In his new preprint, Alexander presents a scale-bridging simulation approach for mechanochemical spiropyran activation in PMMA. He finds that spiropyran is activated more easily in the middle of the PMMA chains. Thanks to Lucio Colombi Ciacchi for the fun collaboration.

December 16, 2025

In their preprint, Nico and Felix present how GOSTSHYP and X-HCFF can be combined with implicit solvation. This enables the investigation of high-pressure structures that were previously inaccessible with these methods.

December 15, 2025

Felix defended his doctoral thesis and is now Dr. Zeller. We congratulate you, Felix, on this success and thank you for your commitment over the past years as part of our working group. We wish you all the best for your future.

November 17, 2025

We are looking for a student assistant (m/w/d) to support version control and maintain our GitHub page. Students interested in the role are welcome to contact us!

October 22, 2025

Annelene defended her master thesis and is now M. Sc. Annelene Plump. Congratulations!