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This ANR project ended on august 2014. Here past information on the group and scientific production.

ANR has founded a young researcher project (JCJC) on ACtinoids and LAnthanoids SOLVation (ACLASOLV), 2011-2014. The aim of the project is to understand analogies and differences between the two series. At this end we have developed polarizable force fields for actinoids and lanthanoids ions in liquid phase, coupling molecular dynamics, quantum chemistry and experiments.

Participants :
- Riccardo Spezia (PI), CNRS first class researcher ;
- Yannick Jeanvoine, Maitre de Conference UEVE ;
- Fausto Martelli, post-doc (2011-2013), now in Princeton (USA) ;
- Rodolphe Vuilleumier, Professeur UPMC & ENS-Paris ;
- Thomas Vercouter, CEA-Saclay ;
- Christophe Den Auwer, Professeur Université de Nice

Scientific Production :

Force field developpment :

1) M.Duvail, F.Martelli, P.Vitorge and R.Spezia. Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water. J. Chem. Phys. 135, 044503 (2011).

2) R.Spezia, C.Beuchat, R.Vuilleumier, P.D’Angelo and L.Gagliardi. Unravelling the hydration structure of ThX4 (X=Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy. J. Phys. Chem. B, 116, 6465−6475 (2012).

3) F.Martelli, Y.Jeanvoine, T.Vercouter, C.Beuchat, R.Vuilleumier and R.Spezia. Hydration properties of Lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations. Phys. Chem. Chem. Phys. 16, 3693-3705 (2014).

4) R.Spezia, Y.Jeanvoine and R.Vuilleumier. Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water. J. Mol. Model. 20, 2398 (2014).

5) P.Miro, B.Vlaisavljevich, A.Dzubak, S.Hu, P.C.Burns, C.J.Cramer, R.Spezia and L.Gagliardi. Uranyl-peroxide Nanocapsules in Aqueous Solution : Force Field Development and First Applications. J. Phys. Chem. C 118, 24730-24740 (2014).

6) E.Bodo, V.Macaluso and R.Spezia. Solvent Structure Around Lanthanoids(III) Ions in Liquid DMSO as Revealed by Polarizable Molecular Dynamics Simulations. J. Phys. Chem. B. 119, 13347-13357 (2015).

Lanthanides(III) et actinides(III) comparison :

1) F.Martelli, S.Abadie, J.-P.Simonin, R.Vuilleumier and R.Spezia. Lanthanoids(III) and actinoids(III) in water : diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations. Pure Appl. Chem. 85, 237-246 (2013).

2) P.D’Angelo and R.Spezia. Hydration of Lanthanoids(III) and Actinoids(III) : an Experimental / Theoretical Saga. Chem. Eur. J. 18, 11162 – 11178 (2012).

Coupling theory / experiments :

1) F.Martelli, R.Vuilleumier, J.-P.Simonin and R.Spezia. Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties. J. Chem. Phys. 137, 164501 (2012).

2) P.D’Angelo, V.Migliorati, R.Spezia, S.De Panfilis, I.Persson, and A.Zitolo. K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides. Phys. Chem. Chem. Phys. 15, 8684-8691 (2013).

3) P.D’Angelo, F.Martelli, R.Spezia, A.Filipponi and M.A.Denecke. Hydration properties and ionic radii of actinide(III) ions in aqueous solution. Inorg. Chem. 52, 10318–10324 (2013).

4) S.O.Odoh, G.C.Bondarevsky, J.Karpus, Q.Cui, C.He, R.Spezia and L.Gagliardi. UO22+ Uptake by Proteins : Understanding the Binding Features of the Super Uranyl-Binding Protein (SUP) and Design of a Protein with Higher Affinity. J. Am. Chem. Soc. 136, 17484-17494 (2014).

Reactivity and electronic properties :

1) Y.Jeanvoine, P.Miro, F.Martelli, C.J.Cramer and R.Spezia. Electronic Structure and Bonding of Lanthanoid(III) Carbonates. Phys. Chem. Chem. Phys. 14, 14822-14831 (2012).

2) R.Spezia and R.Vuilleumier. pKa of silicic acid in presence of La3+ using single sweep method coupled to DFT-based molecular dynamics. Mol. Phys. 111, 3478-3485 (2013).

3) R.Spezia, Y.Jeanvoine, C.Beuchat, L.Gagliardi and R.Vuilleumier. Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis. Phys. Chem. Chem. Phys. 16, 5824-5832 (2014).

4) E.Bodo, M.Chiricotto and R.Spezia. Structural, Energetic and Electronic Properties of La(III)−DMSO Clusters. J. Phys. Chem. A 118, 11602-11611 (2014).

National and international collaborations :
- Paola D’Angelo, Università di Roma "La Sapienza" (Italie) ;
- Laura Gagliardi, University of Minnesota (USA) ;
- Enrico Bodo, Università di Roma "La Sapienza" (Italie) ;
- Jean-Pierre Simonin, CNRS & UPMC ;
- Christopher Cramer, University of Minnesota (USA)