Stressing Molecules in the Virtual Lab
Principal Investigator: Dominik Marx, Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum (Germany)
HPC Platform: JUGENE of JSC
The development of novel experimental techniques enabling the application of mechanical forces to individual molecules has given rise to the burgeoning field of covalent mechanochemistry. It has been shown that mechanical stress can not only accelerate chemical reactions but also induce novel reaction pathways and possibly novel products. A team of scientists from the Lehrstuhl für Theoretische Chemie at Ruhr-Universität Bochum developed computational machinery to simulate such stressed molecules at the molecular level in the “virtual lab”. The most advanced of these methods require HPC systems such as provided by the GCS. Stressing molecules in the “virtual lab” has already provided surprising insights into a specific problem: the mechanochemical ring-opening of cyclopropanes.
Prof. Dr. Dominik Marx
Lehrstuhl für Theoretische Chemie - Ruhr-Universität Bochum
Universitätsstraße 150, D-44801 Bochum