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Accounting for non-optimal interactions in molecular recognition: a study of ion–π complexes using a QM/MM model with a dipole-polarisable MM region

Qiantao Wanga and   Richard A. Bryce*a  
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School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Oxford Road, Manchester, UK
E-mail: R.A.Bryce@manchester.ac.uk;
Fax: (0)161-275-2481 ;
Tel: (0)161-275-8345
Phys. Chem. Chem. Phys., 2011,13, 19401-19408

DOI: 10.1039/C1CP21944H
Received 15 Jun 2011, Accepted 02 Sep 2011
First published online 29 Sep 2011
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