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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

  1. S. Kumar, F. Zeller, T. Stauch, "A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores", J. Phys. Chem. Lett. 202112, 9740-9474.
Felix Zeller