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Title: QM/MM calculations on selectivity in homogeneous catalysis
Author: Jover Modrego, Jesús
Maseras Cuní, Feliu
Keywords: Catàlisi
Issue Date: 2016
Publisher: Springer Verlag
Abstract: The application of QM/MM methods to the study of the reaction mechanisms involved in chemo-, regio-, and enantio- selective processes has been a very productive area of research in the last two decades. This review summarizes basic general ideas in both QM/MM methods and the computational study of selectivity and presents selected results on the study of three of the most representative examples of these applications: rhodium-catalyzed hydrogenation, rhodium-catalyzed hydroformylation, and copper-catalyzed cyclopropanation.
Note: Versió postprint del document publicat a:
It is part of: Structure and Bonding, 2016, vol. 167, p. 59-79
ISSN: 0081-5993
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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