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

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

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

Polarizable interaction potential for molecular dynamics simulations of actinoids(III) in liquid water

(2011) Magali Duvail et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Pair Localization Function (EPLF) for Density Functional Theory andab InitioWave Function-Based Methods: A New Tool for Chemical Interpretation

(2011) Anthony Scemama et al.   Journal of Chemical Theory and Computation

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

Role of Cation Polarization inholo-andhemi-Directed [Pb(H2O)n]2+Complexes and Development of a Pb2+Polarizable Force Field

(2010) Mike Devereux et al.   Journal of Chemical Theory and Computation

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

(2010) Florent Réal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

(2010) Cesar Beuchat et al.   JOURNAL OF PHYSICAL CHEMISTRY B

From Antenna to Assay: Lessons Learned in Lanthanide Luminescence

(2009) Evan G. Moore et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hydration and Hydrolysis of Thorium(IV) in Aqueous Solution and the Structures of Two Crystalline Thorium(IV) Hydrates

(2009) Natallia Torapava et al.   INORGANIC CHEMISTRY

Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: A molecular dynamics study of structure and dynamics of the whole series

(2009) Magali Duvail et al.   JOURNAL OF CHEMICAL PHYSICS

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

A Dynamic Model to Explain Hydration Behaviour along the Lanthanide Series

(2008) Magali Duvail et al.   CHEMPHYSCHEM

In silico prediction of atomic static electric-dipole polarizabilities of the early tetravalent actinide ions:Th4+(5f0),Pa4+(5f1), andU4+(5f2)

(2008) Florent Réal et al.   PHYSICAL REVIEW A