Neudecker Group

In his new paper, Felix presents an algorithm for conformational sampling under high pressure. The method is implemented in CREST and can be used freely. Many thanks to Philipp Pracht from the University of Heidelberg for this great cooperation. pubs.acs.org/doi/10.1021/ac…

In their new paper, Jonas, Rahel and Felix present a method for making high-pressure simulations with X-HCFF more consistent. Congratulations, you three, on this great paper. onlinelibrary.wiley.com/doi/epdf/10.10…

Ansgar (University of Amsterdam) and Felix present a much faster version of the GOSTSHYP pressure model in their new paper. Many thanks for the exciting cooperation. pubs.acs.org/doi/10.1021/ac…

Ansgar (University of Amsterdam) and Felix present a much faster version of the GOSTSHYP pressure model in their new paper. Many thanks for the exciting cooperation. pubs.acs.org/doi/10.1021/ac…

“In their new preprint, Chieh-Min and Alexander simulate the irradiation of various materials with high-energy protons. Congratulations on completing this exciting project!” chemrxiv.org/engage/chemrxi…

In collaboration with the Nachtsheim group, Tarek has worked on chiral iodonium salts that enable enantioselective halogen bond catalysis. The paper is out now. Congrats to all co-authors. doi.org/10.1021/acscat…

Together with Philipp Pracht, Felix presents a preprint on high pressure conformational sampling. The algorithm will be available very soon in CREST. F. Zeller, P. Prackt, T. Neudecker, “High Pressure Conformational Sampling”, ChemRxiv 2024, DOI: 10.26434/chemrxiv-2024-xx932.

In collaboration with the Göstl group (University of Wuppertal), our former PhD student Sourabh has a new paper on thermally stable mechanophores. Congrats to all on the completion of this very interesting project. pubs.acs.org/doi/epdf/10.10…

Ansgar (University of Amsterdam) and Felix have developed an efficient GOSTSHYP algorithm with which high-pressure simulations of large systems are possible. All details can be found in the preprint. chemrxiv.org/engage/chemrxi…

We are hiring! There’s a fully funded two-year postdoc position in the field of high-pressure simulation available in our group. Application deadline is November 8, 2024. uni-bremen.de/en/university/…

We are hiring! There’s a fully funded two-year postdoc position in the field of high-pressure simulation available in our group. Application deadline is November 8, 2024. uni-bremen.de/en/university/…

In his new preprint, Jonas presents an advancement of the X-HCFF high pressure approach that largely eliminates its dependency on an arbitrary scaling factor. His new approach reduces the empiricism of X-HCFF and makes it more widely applicable. chemrxiv.org/engage/chemrxi…

Tarek’s paper on the interplay between force, temperature and electric fields in the rupture process of mechanophores has been published. Congrats, Tarek! doi.org/10.1002/cphc.2…

In his new preprint, Tarek investigates the interplay between force, temperature and electric fields in the rupture process of mechanophores. chemrxiv.org/engage/chemrxi…

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. chemrxiv.org/engage/chemrxi…

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. pubs.aip.org/aip/jcp/articl…

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. …mistry-europe.onlinelibrary.wiley.com/doi/full/10.10…

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. pubs.aip.org/aip/jcp/articl…

F. Zeller, C.-M. Hsieh, W. Dononelli, T. Neudecker, “Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime”, WIREs Comput. Mol. Sci. 2024, 14, e1708 wires.onlinelibrary.wiley.com/doi/epdf/10.10…

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. doi.org/10.1063/5.0189…