Professor Stefan Grimme, Mulliken Center for Theoretical Chemistry, University of Bonn, Germany
Professor Kazunari Yoshizawa, Institute for Materials Chemistry and Engineering, Kyushu University, Japan
Professor Laura Gagliardi, Department of Chemistry, University of Minnesota, USA
Theoretical calculations, Electronic structure, Physical properties, Reactivity
A remarkable development of recent coordination chemistry is due to the use of theoretical methods. Nowadays, the models employed in the calculations are more realistic because of recent advances in computers and methodologies allow to determine their physical properties, reactivity and so on. Many theoretical studies not only help to understand the experimental results, but also lead to modify the experiments or to propose better synthetic targets. Therefore, the concept of this session is to present the state-of-the-art of theoretical approaches in current topics of Coordination Chemistry focusing on bio-inorganic chemistry, MOFs, excited states, molecular magnetism among others.