Title: Connecting Chemistry and Nanotechnology: Ab-Initio Molecular Dynamics Simulations

Biography:

Irmgard Frank studied chemistry at the LMU Munich (1988 – 1993). Already in her diploma work in the group of Christoph Bräuchle she investigated excited states in complex molecular systems theoretically. She went to the University of Bonn where she completed her PhD thesis in the group of Sigrid Peyerimhoff in 1995. It became apparent that, to fulfill the expectations of the experimentalists, a method was needed, that could describe not only the excitation to the excited state, but also the molecular dynamics in an excited state. She became a postdoc in the group of Michele Parrinello at the Max-Planck institute for solid state science in Stuttgart where she developed the restricted-open shell Kohn-Sham method (ROKS) with which it became possible to simulate excited state reactions at a high theoretical level. She went back to Munich and completed her Habilitation in 2004. Her work focused on the simulation of chemical reactions and took mainly two directions: photochemistry and mechanochemistry. In 2008 she was appointed associate professor at the University of Hannover. More recently she developed the idea of Deterministic Quantum Mechanics (DQM). DQM is a simple way out of quantum mechanical paradoxa.

Abstract