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Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis
Author(s) -
Tsang Althea S.K.,
Sanhueza Italo A.,
Schoenebeck Franziska
Publication year - 2014
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201404725
Subject(s) - reactivity (psychology) , homogeneous , relevance (law) , computer science , chemistry , biochemical engineering , management science , engineering , political science , physics , statistical physics , medicine , alternative medicine , pathology , law
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.