Online-Vortrag von Maren Podewitz: University of Innsbruck, Institute of General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences

12.01.2021 17:30

Computational modelling in chemistry and materials sciences has significantly gained importance ...

Computational modelling in chemistry and materials sciences has significantly gained importance over the last three decades. It has undoubtedly contributed to the understanding of reaction mechanisms and reactivity at an atomistic level and is a key element for the design of new molecules or materials.
I will showcase how quantum chemical and molecular mechanical methodologies can be used to rigorously characterize complex systems at examples related to materials science and catalysis. I will also address some in the challenges in state-of-the-art quantum chemical modelling of (homogeneous) catalysis and how to overcome them to arrive at a more reliable de-scription – a prerequisite for predictive modelling.

Einladung, Details und Abstract