Theoretical methods

The theoretical methods that are developed and applied in the our institute elucidate the nuclear and electronic structure of molecules or nanoparticles as well as their dynamics during the course of a process in gas, liquid, or solid phase. The methods cover the smallest lengths and time scale relevant to chemistry and allow for a detailed fundamental understanding of materials and processes.

Ab-initio electronic structure calculations are developed and performed at an advanced theoretical level. They serve to determine stable structures of molecules in a given surrounding medium at  different stages of e.g. a catalytic reaction. Based on these, various spectroscopic properties such as the electronic or vibrational states are obtained that mediate the interpretation of cutting-edge x-ray, UV-vis, and infrared spectra in various media measured in our institute for novel materials.

In our institute we put particular focus on the temporal evolution of properties of photoactive molecules while in excited states within an environment. In a concerted development with time-resolved experiments, we aim at performing calculations of the electron and/or nuclear dynamics, i.e. the quantum-mechanical motion of electrons or nuclei in time. One important project (link: Energy_Transfer) of this field is the development of a methodology for calculating highly accurate electron dynamics in semiconducting nanoparticles (quantum dots) and prospectively in real molecular systems as well. Here, energy transfer processes are studied that allow the conversion of electromagnetic radiation into an electron current that may ultimately lead next-generation solar cells or quantum-dot infrared photodetectors.

For more information please visit the theory group webpage.