Browsing Fakultät für Chemie (inkl. GAUSS) by Advisor & Referee "Schäfer, Tim F. PD Dr."
Now showing items 1-2 of 2
-
A robust, automated nudged elastic band method in internal coordinates
(2025-12-18)In this work, a robust and reliable implementation of the Nudged Elastic Band (NEB) method is developed and tested. It is a method for finding reaction paths and TS, which can be used to theoretically compute reaction ... -
Investigation of Surface Dynamics on Oxidized Metal Surfaces Using Ion Imaging Techniques
(2025-11-12)Heterogeneous catalysis plays a pivotal role in modern life, with applications ranging from the Haber-Bosch process over ethylene epoxidation to exhaust conversion in modern three-way catalysts in automobiles. While these ...