M. Sc. Felix Zeller
PhD Student
| Address: | Leobener Str. NW2 |
| Room: | A4080 |
| Email: | Please click here |
| Tel.: | 0421 218-50281 |
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
- 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.
