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Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella and Valérie Vallet Further insights in the ability of classical nonadditive potentials to model actinide ion–water interactions Journal of Computational Chemistry 34

Article first published online: 12 DEC 2012 | DOI: 10.1002/jcc.23184

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The scheme summarizes an approach to define the parameters of polarizable force- field models that also account for noncooperative covalent effects. All model parameters are adjusted to quantum chemical data for dimers and representative hydrated clusters. A key issue to validating the polarizable force-field models is to explore the sensitivity of the computed structural, dynamical, and temporal properties to the model's uncertainties. This is illustrated by the radial distribution functions displayed for two-test ions, curium(III) and thorium(IV).

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