Team Simulation of Chemical Reactions

Prof. Dr. Irmgard Frank and her team use quantum chemical methods to investigate the processes involved in chemical reactions. By approximately solving the time-independent Schrödinger equation within the framework of density functional theory, the group describes the electronic structure of molecular systems. The dynamics of the nuclei are described using molecular dynamics, i.e., a classical approach. The combination of density functional theory for the electronic structure and molecular dynamics for the nuclear motion in the form of ab initio molecular dynamics provides unique insights into the chemical dynamics of molecular systems. The group uses ab initio molecular dynamics to investigate organic and inorganic systems, as well as the fundamentals of quantum mechanics.