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Paper

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

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a
Center for Computational Materials Science, Naval Research Laboratory, Washington, USA
E-mail: noam.bernstein@nrl.navy.mil
b
Engineering Laboratory, University of Cambridge, UK
c
Institute of Enzymology, Biological Research Center, Hungarian Academy of Sciences, Budapest, Hungary
d
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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