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QM/MM simulation of liquid water with an adaptive quantum region

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Center for Computational Materials Science, Naval Research Laboratory, Washington, USA
E-mail: noam.bernstein@nrl.navy.mil
Engineering Laboratory, University of Cambridge, UK
Institute of Enzymology, Biological Research Center, Hungarian Academy of Sciences, Budapest, Hungary
Cavendish Laboratory, University of Cambridge, UK
Phys. Chem. Chem. Phys., 2012,14, 646-656

DOI: 10.1039/C1CP22600B
Received 12 Aug 2011, Accepted 26 Oct 2011
First published online 16 Nov 2011
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