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Pure Appl. Chem., 2013, Vol. 85, No. 1, pp. 237-246

Published online 2012-07-01

Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations

Fausto Martelli1, Sacha Abadie1, Jean-Pierre Simonin2, Rodolphe Vuilleumier3 and Riccardo Spezia1*

1 Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, UMR 8587 CNRS-CEA-UEVE, Université d’Evry Val d’Essonne, Evry, France
2 Laboratoire PECSA (UMR CNRS 7195), Université P.M. Curie, Paris, France
3 Ecole Normale Supérieure, Département de Chimie, Paris, France, and UPMC Université Paris 06, UMR 8640 CNRS-ENS-UPMC, Paris, France

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  • Martelli Fausto, Jeanvoine Yannick, Vercouter Thomas, Beuchat César, Vuilleumier Rodolphe, Spezia Riccardo: Hydration properties of lanthanoid(iii) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations. Phys. Chem. Chem. Phys. 2014, 16, 3693. <>
  • D’Angelo Paola, Martelli Fausto, Spezia Riccardo, Filipponi Adriano, Denecke Melissa A.: Hydration Properties and Ionic Radii of Actinide(III) Ions in Aqueous Solution. Inorg. Chem. 2013, 52, 10318. <>
  • Martelli Fausto, Vuilleumier Rodolphe, Simonin Jean-Pierre, Spezia Riccardo: Varying the charge of small cations in liquid water: Structural, transport, and thermodynamical properties. J. Chem. Phys. 2012, 137, 164501. <>