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Paper

Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations

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a
EaStCHEM School of Chemistry, North Haugh, University of St. Andrews, St. Andrews, UK
E-mail: buehl@st-andrews.ac.uk
b
Département de Chimie Moléculaire, UMR-5250, ICMG FR-2607, CNRS, Université Joseph Fourier Grenoble I, 301 rue de la Chimie, BP 53, 38041 Grenoble Cedex 9, France
c
UMR 7177 CNRS, Laboratoire MSM, Institut de Chimie, 1 rue Blaise Pascal, 67000 Strasbourg, France
Dalton Trans., 2014,43, 11129-11137

DOI: 10.1039/C3DT52413B
Received 02 Sep 2013, Accepted 27 Nov 2013
First published online 02 Dec 2013

This article is part of themed collection: Synergy between Experiment and Theory
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