M. Sc. Felix Zeller

PhD Student

Project

A variety of methods can be used to deform molecules. An example is the application of hydrostatic pressure, which compresses the electron density and the nuclear scaffold of a molecule. This project focuses on the computational modeling of these processes, starting from established methods like X-HCFF and GOSTSHYP. Algorithmic advances will accelerate such calculations and improve the SCF convergence. Newly developed methods will allow the reproduction and optimization of experimental results in high-pressure chemistry.

Publications

1. S. Kumar, F. Zeller, T. Stauch, "A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores", J. Phys. Chem. Lett. 2021, 12, 9740-9474.
2. C.-M. Hsieh, B. Grabbet, F. Zeller, S. Benter, T. Scheele, N. Sieroka, T. Neudecker, "Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?",  ChemPhysChem 2022, 23, e202200414.

3. F. Zeller, E. Berquist, E. Epifanovsky, T. Neudecker, "An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening" J. Chem. Phys.2022, 157, 184802.

4. K. Chordiya, V. Despré, B. Nagyillés, F. Zeller, Z. Diveki, A. I. Kuleff, M. U. Kahaly, "Photo-ionization Initiated Differential Ultrafast Charge Migration: Impact of Molecular Symmetries and Tautomeric Forms",arXiv preprint  2022, arXiv:2203.02698

5. S. Kumar, R. Weiß, F. Zeller, T. Neudecker, “Trapping the Transition State in a [2,3]- Sigmatropic Rearrangement by Applying Pressure”, ACS Omega 2022, 7, 45208-45214.

6. 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

7. R. Weiß, F. Zeller, T. Neudecker, “Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach”, J. Chem. Phys. 2024, 160, 084101

8. P. Pracht, S. Grimme, C. Bannwarth, F. Bohle, S. Ehlert, G. Feldmann, J. Gorges, M. Müller, T. Neudecker, C. Plett, S. Spicher, P. Steinbach, P. A. Wesołowski, F. Zeller, “CREST - A program for the exploration of low-energy molecular space”, J. Chem. Phys. 2024, 160, 114110

9. J. Bentrup, R. Weiß, F. Zeller, T. Neudecker, “Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure”, ChemRxiv 2024, DOI: 10.26434/chemrxiv-2024-fgzjq.

10. A. Pausch, F. Zeller, T. Neudecker, “An integral-direct GOSTSHYP algorithm for the computation of high pressure effects on molecular and electronic structure”, ChemRxiv2024, DOI: 10.26434/chemrxiv-2024-8ww6f