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Physical Chemistry Chemical Physics

High quality research in physical chemistry, chemical physics and biophysical chemistry.

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

Department of Chemistry, University of Cambridge, Cambridge, United Kingdom
E-mail: ms647@cam.ac.uk
Phys. Chem. Chem. Phys., 2008,10, 5238-5249

DOI: 10.1039/B802376J
Received 12 Feb 2008, Accepted 29 May 2008
First published online 03 Jul 2008
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