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QM/MM calculations on selectivity in homogeneous catalysis

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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.

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Versió postprint del document publicat a:

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Articles publicats en revistes (Química Inorgànica i Orgànica)

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QM/MM calculations on selectivity in homogeneous catalysis