Neudecker Group

News

19^th, June 2024

Florian is starting his doctoral thesis in our group. In cooperation with an industrial partner, he will develop a multiscale model for mechanochemical processes in different materials, which combines molecular and macroscopic scales. We are looking forward to a lot of exciting science!

18^th, June 2024

In his new preprint, Tarek investigates the interplay between force, temperature and electric fields in the rupture process of mechanophores.

10^th, June 2024

Tarek has contributed to a new preprint by Mattis from the Nachtsheim group on a new chiral iodonium catalyst. Thanks to all for this fun collaboration.

19^th, 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.

16^th, 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!

2^nd, 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.

28^th, 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.

8^th, 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.

23^rd, 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.

23^rd, 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.