M. Sc. Felix Zeller
|Address:||Leobener Str. NW2|
|Email:||Please click here|
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.
- 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.
- 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.
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.
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
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.