Abstract

In recent years, we have developed new theoretical tools to study complex reactions involving transition metal complexes and clusters. Our toolbox comprises new developments in density functional theory for open-shell systems as well as the
development of new multireference approaches for validation purposes. Moreover, we have extended our possibilities to explore complex reaction mechanisms by automated-screening approaches based on heuristic rules and by interactive reactivity explorations within the framework of haptic and real-time quantum chemistry.

In this talk, I will present an overview of our recent work on theoretical coordination chemistry.