M. Sc. Rahel Weiß

PhD Student

Project

The central feature of this project is a haptic device that allows users to touch and manipulate molecules in a virtual laboratory environment. The device allows users to pick an atom, displace it and thereby deform a molecule, which generates a real-time force feedback that can be felt by the user. Throughout the course of this project, mechanochemical and high-pressure simulations as well as a coloring scheme will be implemented, which will allow the identification of labile bonds and possible chemical reactions. The haptic device will be used in simulations in the realm of mechano- and high-pressure chemistry as well as in various teaching and outreach activities of the University of Bremen.

This project is a collaboration with Prof. Markus Reiher from the ETH Zürich. We thank the Central Research Development Fund of the University of Bremen for financing this project.

Publications:

1. 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

2. 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.