Beneficiary 7

Katholieke Universiteit Leuven (KUL)
Department of Chemistry

KU Leuven is the largest university in Belgium, and is consistently ranked in the top 100 universities in the world, recognizing its excellence in research, teaching and technological development.
The Theoretical and Computational Chemistry (TCC) group, led by Prof. Jeremy Harvey, belongs to the Division of Quantum Chemistry and Physical Chemistry in the Department of Chemistry. The division includes several other theoretical groups with expertise in various aspects of transition metal chemistry – including the groups of Profs. Arnout Ceulemans, Minh Tho Nguyen, Liviu Cibotaru, and Kristine Pierloot. The latter will co-supervise the ESR, inputting her group’s expertise in correlated ab initio methods. There is also a dedicated computer support service. The TCC group uses quantum chemical methods to study chemical reactivity and has made significant contributions to a number of areas, including: modeling the rates and mechanisms of reactions of transition metal compounds which involve changes in spin state; modeling of the mechanism and kinetics of catalytic processes; dynamics of simple chemical reactions in solutions; and modeling of the mechanisms of reactions in metalloenzymes. Professor Harvey moved to his current position in late 2014, after spending 15 years as a lecturer then professor of chemistry at the University of Bristol, and his group currently comprises two postdocs and one PhD student in Leuven, and two postdocs and one PhD student in Bristol (co-supervised by colleagues).


NoNoMeCat Project

Principal Investigators: Prof. Dr. Jeremy N. Harvey and Prof. Dr. Kristine Pierloot

Project 1: Computational mechanistic studies of cross-coupling reaction mechanisms with Fe, Ni, Cu
Appointed ESR: Andrea Daru