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 using the X-HCFF and GOSTSHYP methods in order to model adsorption processes of molecules at surfaces under pressure. The insights gained in these simulations shall be used for the in silico development of functional materials (e.g. novel energy storage media) and for the optimization of the separation, storage and activation of gases on surfaces.
- 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.