Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

Understanding the structure and electronic properties of Th4+-water complexes

(2013) Christophe Gourlaouen et al.   CANADIAN JOURNAL OF CHEMISTRY

Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

(2013) A. Marjolin et al.   CHEMICAL PHYSICS LETTERS

Hydration Properties and Ionic Radii of Actinide(III) Ions in Aqueous Solution

(2013) Paola D’Angelo et al.   INORGANIC CHEMISTRY

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+

(2013) David Semrouni et al.   Journal of Chemical Theory and Computation

Hydration of Lanthanoids(III) and Actinoids(III): An Experimental/Theoretical Saga

(2012) Paola D'Angelo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

(2012) Florent Réal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural parameters of the nearest surrounding of lanthanide ions in aqueous solutions of their salts

(2012) P. R. Smirnov et al.   RUSSIAN JOURNAL OF GENERAL CHEMISTRY

Sructural parameters of the nearest surrounding of tri- and tetravalent actinide ions in aqueous solutions of actinide salts

(2012) P. R. Smirnov et al.   RUSSIAN JOURNAL OF GENERAL CHEMISTRY

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

(2012) Aude Marjolin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution

(2011) Paola D’Angelo et al.   INORGANIC CHEMISTRY

High-Resolution Analysis of Zn2+ Coordination in the Alkaline Phosphatase Superfamily by EXAFS and X-ray Crystallography

(2011) Elena Bobyr et al.   JOURNAL OF MOLECULAR BIOLOGY

Solvation Structure and Ion Complexation of La3+in a 1 Molal Aqueous Solution of Lanthanum Chloride

(2011) Sofia Díaz-Moreno et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solving the Hydration Structure of the Heaviest Actinide Aqua Ion Known: The Californium(III) Case

(2010) Elsa Galbis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

(2010) Johnny C. Wu et al.   Journal of Chemical Theory and Computation

Dynamics and Structure of Ln(III)−Aqua Ions: A Comparative Molecular Dynamics Study Using ab Initio Based Flexible and Polarizable Model Potentials

(2009) Alessandra Villa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

About low oxidation states, hydration and covalence properties of f elements

(2008) F. H. David   RADIOCHIMICA ACTA