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Number of documents

11

Magali DUVAIL


Riccardo Spezia   

Journal articles10 documents

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

Conference papers1 document

  • Magali Duvail, Riccardo Spezia, Pierre Vitorge, Thierry Cartailler. Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization. Conference on Computational Physics 2007, Sep 2007, Brussels, Belgium. ⟨hal-00184480⟩