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Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

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a
Institute of Organic Chemistry, Research Centre for Natural Sciences of HAS, Budapest, Hungary
E-mail: stirling.andras@ttk.mta.hu
b
Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, India
E-mail: nnair@iitk.ac.in;
Fax: +91-512-259-7436
c
Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain
E-mail: agusti@klingon.uab.es, gregori@klingon.uab.es;
Fax: +34 935812477
Chem. Soc. Rev., 2014,43, 4940-4952

DOI: 10.1039/C3CS60469A
Received 20 Dec 2013, First published online 20 Mar 2014
This article is part of themed collection: Applied Computational Chemistry
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