Computational Modelling of Catalytic Reactions in Organometallic Chemistry KU Leuven
Computational chemistry has recently become a widely used tool in nearly all subdisciplines of chemistry. The aim of our research will be to apply the multidisciplinary computational techniques to gain mechanistic insight into catalytic reactions in organometallic chemistry. The hydroformylation reaction with cobalt catalysts has been the subject of numerous experimental as well as computational studies. However, the detailed and deeper ...