title: Combining experimental and computational studies to understand and predict reactivities of relevance to homogeneous catalysis.
abstract: This article showcases three major uses of computational chemistry in reactivity studies: the application after, in combination with, and before experiment. Following a brief introduction of suitable computational tools, challenges and opportunities in the implementation of computational chemistry in reactivity studies are discussed, exemplified with selected case studies from our and other laboratories.
authors.affiliation: Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany).
authors.forename: Althea S-K
authors.initials: AS
authors.lastname: Tsang
authors.forename: Italo A
authors.initials: IA
authors.lastname: Sanhueza
authors.forename: Franziska
authors.initials: F
authors.lastname: Schoenebeck
mesh_terms: D002384:Catalysis; D060326:Chemistry Techniques, Synthetic / Q000379:methods; D017076:Computer-Aided Design; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation
keywords: computational chemistry; design; homogeneous catalysis; reaction mechanisms; synthesis