12: Computational Catalysis
Published:11 May 2017
S. A. Macgregor, M. Bühl, and E. J. M. Hensen, in Contemporary Catalysis: Science, Technology, and Applications, ed. P. C. J. Kamer, D. Vogt, and J. Thybaut, The Royal Society of Chemistry, 2017, pp. 277-304.
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A review on applications of computational chemistry in homogeneous, enzymatic and heterogeneous catalysis is presented. After a non-technical introduction into the methodological toolkit of computational chemistry (methods based on molecular and/or quantum mechanics, practical aspects of calculations), selected examples from the literature are discussed. These comprise, among others, density functional theory calculations for homogeneous metal-catalysed C–C coupling reactions, cytochrome P450 chemistry and Fischer–Tropsch reactions on solid metal catalysts.