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Magali Duvail

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Identifiants chercheurs

magali-duvail
ResearcherId : B-7601-2016
IdRef : 12376730X
0000-0003-1586-260X
ResearcherId : http://www.researcherid.com/rid/B-7601-2016

Présentation

Publications

riccardo-spezia

	Revised ionic radii of lanthanoid(III) ions in aqueous solution Paola d'Angelo , Andrea Zitolo , Valentina Migliorati , Giovanni Chillemi , Magali Duvail Inorganic Chemistry, 2011, 50 (10), pp.4572-4579. ⟨10.1021/ic200260r⟩ Article dans une revue hal-00616990v1
	Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water Magali Duvail , Fausto Martelli , Pierre Vitorge , Riccardo Spezia Journal of Chemical Physics, 2011, 135, pp.044503. ⟨10.1063/1.3613699⟩ Article dans une revue hal-00616991v1
	Temperature effects on Lanthanoids (III) hydration structure and dynamics. Magali Duvail , Pierre Vitorge , Riccardo Spezia Chemical Physics Letters, 2010, 498 (1-3), pp.90-96. ⟨10.1016/j.cplett.2010.08.048⟩ Article dans une revue hal-00535910v1
	What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water Magali Duvail , Paola d'Angelo , Marie-Pierre Gaigeot , Pierre Vitorge , Riccardo Spezia Radiochimica Acta, 2009, 97 (7), pp.339-346. ⟨10.1524/ract.2009.1616⟩ Article dans une revue hal-00403284v1
	Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series Magali Duvail , Pierre Vitorge , Riccardo Spezia Journal of Chemical Physics, 2009, 130 (10), pp.104501. ⟨10.1063/1.3081143⟩ Article dans une revue hal-00366914v1
	Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series Riccardo Spezia , Magali Duvail , Pierre Vitorge , Paola d'Angelo Journal of Physics: Conference Series, 2009, 190, pp.012056. ⟨10.1088/1742-6596/190/1/012056⟩ Article dans une revue hal-00431633v1
	A dynamic model to explain hydration behaviour across Lanthanide series Magali Duvail , Riccardo Spezia , Pierre Vitorge ChemPhysChem, 2008, 9 (5), pp.693-696. ⟨10.1002/cphc.200700803⟩ Article dans une revue hal-00281352v1
	Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water. Magali Duvail , Marc Souaille , Riccardo Spezia , Thierry Cartailler , Pierre Vitorge Journal of Chemical Physics, 2007, 127, pp.034503 Article dans une revue hal-00164597v1
	Temperature dependence of hydrated La³⁺ properties in liquid water, a molecular dynamics simulations study Magali Duvail , Riccardo Spezia , Thierry Cartailler , Pierre Vitorge Chemical Physics Letters, 2007, 448 (1-3), pp.41-45. ⟨10.1016/j.cplett.2007.09.059⟩ Article dans une revue hal-00184474v1
	A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co²⁺ Riccardo Spezia , Magali Duvail , Pierre Vitorge , Thierry Cartailler , Jeanine Tortajada Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩ Article dans une revue hal-00137636v1

	Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization Magali Duvail , Riccardo Spezia , Pierre Vitorge , Thierry Cartailler Conference on Computational Physics 2007, Sep 2007, Brussels, Belgium Communication dans un congrès hal-00184480v1