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Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π–π* transition

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Instituto de Física, Universidade de São Paulo, São Paulo, Brazil
E-mail: canuto@if.usp.br;
Fax: +55 11 30916748 ;
Tel: +55 11 30916980
Phys. Chem. Chem. Phys., 2009,11, 1388-1396

DOI: 10.1039/B816912H
Received 29 Sep 2008, Accepted 17 Nov 2008
First published online 15 Jan 2009
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