Mechanism and Kinetics in Homogeneous Catalysis: A Computational Viewpoint

  • Jeremy N. HarveyEmail author
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 29)


The use of computational methods based on electronic structure theory and statistical mechanics to study reaction mechanisms and kinetics in homogeneous catalysis, especially organometallic catalysis and organocatalysis, is reviewed. The chapter focuses mostly on examples from the authors’ own group, published over the last two decades, and discusses progress and remaining challenges. It is argued that while it plays a valuable role in mechanistic studies, computation is not yet able to replace experimental studies.


Reaction mechanisms Organocatalysis Organometallic catalysis Computational accuracy Synergy with experiment 


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© Springer Nature Switzerland AG 2019

Authors and Affiliations

  1. 1.Department of Chemistry and Division of Quantum Chemistry and Physical ChemistryKU LeuvenLeuvenBelgium

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