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

Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

(2012) Riccardo Spezia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Differences in actinide metal–ligand orbital interactions: comparison of U(iv) and Pu(iv) β-ketoiminate N,O donor complexes

(2011) David D. Schnaars et al.   CHEMICAL COMMUNICATIONS

On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

(2011) Bess Vlaisavljevich et al.   CHEMISTRY-A EUROPEAN JOURNAL

Local Structure in Americium and Californium Hexacyanoferrates - Comparison with Their Lanthanide Analogues

(2011) Gaelle Dupouy et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Complexation of Lanthanides(III), Americium(III), and Uranium(VI) with Bitopic N,O Ligands: an Experimental and Theoretical Study

(2011) Cécile Marie et al.   INORGANIC CHEMISTRY

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms

(2011) Rodolphe Pollet et al.   INORGANIC CHEMISTRY

Selective Americium(III) Complexation by Dithiophosphinates: A Density Functional Theoretical Validation for Covalent Interactions Responsible for Unusual Separation Behavior from Trivalent Lanthanides

(2011) Arunasis Bhattacharyya et al.   INORGANIC CHEMISTRY

Combined Triple and Double Bonds to Uranium: The N≡U═N−H Uranimine Nitride Molecule Prepared in Solid Argon

(2011) Xuefeng Wang et al.   INORGANIC CHEMISTRY

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

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

Trivalent Actinide and Lanthanide Separations by Tetradentate Nitrogen Ligands: A Quantum Chemistry Study

(2011) Jian-Hui Lan 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

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

Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies

(2011) Raymond Atta-Fynn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stability and Instability of the Isoelectronic UO22+and PaO2+Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics

(2011) Riccardo Spezia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomistic Description of Binary Lanthanoid Salt Solutions: A Coarse-Graining Approach

(2011) John Jairo Molina et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations

(2011) Magali Duvail et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H3BNMe2BH3)4]

(2010) Scott R. Daly et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

[An(H2O)9](CF3SO3)3 (An=U-Cm, Cf): Exploring Their Stability, Structural Chemistry, and Magnetic Behavior by Experiment and Theory

(2010) Christos Apostolidis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Temperature influence on lanthanoids (III) hydration from molecular dynamics simulations

(2010) Magali Duvail et al.   CHEMICAL PHYSICS LETTERS

Molecular simulation of the diffusion of uranyl carbonate species in aqueous solution

(2010) Sebastien Kerisit et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Structural Study of theN,N′-Dimethylpropyleneurea Solvated Lanthanoid(III) Ions in Solution and Solid State with an Analysis of the Ionic Radii of Lanthanoid(III) Ions

(2010) Daniel Lundberg et al.   INORGANIC CHEMISTRY

First-Principles Study of the Separation of AmIII/CmIIIfrom EuIIIwith Cyanex301

(2010) Xiaoyan Cao et al.   INORGANIC CHEMISTRY

Trends in Aqueous Hydration Across the 4f Period Assessed by Reliable Computational Methods

(2010) Jadwiga Kuta et al.   INORGANIC CHEMISTRY

Redox Behavior of Rhodium 9,10-Phenanthrenediimine Complexes

(2010) David W. Shaffer et al.   INORGANIC CHEMISTRY

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+

(2010) Cyril Terrier et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-grained lanthanoid chloride aqueous solutions

(2010) John Jairo Molina et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical study of hydration models of trivalent rare-earth ions using model core potentials

(2010) Takayuki Fujiwara et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Local Coordination about La3+in Molten LaCl3and Its Mixtures with Alkali Chlorides

(2010) Yoshihiro Okamoto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Substituent effects on BTP's basicity and complexation properties with LnIIIlanthanide ions

(2010) G. Benay et al.   NEW JOURNAL OF CHEMISTRY

BTP-based ligands and their complexes with Eu3+ at “oil”/water interfaces. A molecular dynamics study

(2010) G. Benay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational study of lanthanide(iii) hydration

(2010) Jan Ciupka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Actinide Molecular Science

(2009) Georg Schreckenbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

Analysis of the Detailed Configuration of Hydrated Lanthanoid(III) Ions in Aqueous Solution and Crystalline Salts by Using K- and L3-Edge XANES Spectroscopy

(2009) Paola D'Angelo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Structural Investigation of Lanthanoid Coordination: a Combined XANES and Molecular Dynamics Study

(2009) Paola D’Angelo et al.   INORGANIC CHEMISTRY

Solvation of Ln(III)Lanthanide Cations in the [BMI][SCN], [MeBu3N][SCN], and [BMI]5[Ln(NCS)8] Ionic Liquids: A Molecular Dynamics Study

(2009) A. Chaumont et al.   INORGANIC CHEMISTRY

Structure and Dynamics of the U4+Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

(2009) Robert J. Frick et al.   INORGANIC CHEMISTRY

Molecular Dynamics Studies of Concentrated Binary Aqueous Solutions of Lanthanide Salts: Structures and Exchange Dynamics

(2009) Magali Duvail 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

Structures and Energetics of Erbium Chloride Complexes in Aqueous Solution

(2009) L. Soderholm et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Optical Spectra and Crystal-Field Levels of [Cm(H2O)9]3+ Ions with C3h Symmetry in Isotypic Rare-Earth Triflate and Ethyl Sulfate Salts

(2009) Patric Lindqvist-Reis et al.   Journal of Physical Chemistry C

Importance of the Liquid−Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene

(2009) Nicolas Sieffert et al.   Journal of Physical Chemistry C

Effects of the first hydration sphere and the bulk solvent on the spectra of the f2isoelectronic actinide compounds: U4+, NpO2+, and PuO22+

(2009) Cécile Danilo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

X-ray absorption spectroscopic study of trivalent and tetravalent actinides in solution at varying pH values

(2009) Boris Brendebach et al.   RADIOCHIMICA ACTA

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

(2009) Magali Duvail et al.   RADIOCHIMICA ACTA

Nature of the5fstates in actinide metals

(2009) Kevin T. Moore et al.   REVIEWS OF MODERN PHYSICS

High-Energy X-ray Absorption Spectroscopy: A New Tool for Structural Investigations of Lanthanoids and Third-Row Transition Elements

(2008) Paola D'Angelo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Hydration of Lanthanoid(III) Ions in Aqueous Solution and Crystalline Hydrates Studied by EXAFS Spectroscopy and Crystallography: The Myth of the “Gadolinium Break”

(2008) Ingmar Persson et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Dynamic Model to Explain Hydration Behaviour along the Lanthanide Series

(2008) Magali Duvail et al.   CHEMPHYSCHEM

MDVRY: a polarizable classical molecular dynamics package for biomolecules

(2008) M. Souaille et al.   COMPUTER PHYSICS COMMUNICATIONS

Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions

(2008) Paola D’Angelo et al.   JOURNAL OF CHEMICAL PHYSICS

Equatorial and apical solvent shells of the UO22+ ion

(2008) Patrick Nichols et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional and Basis Set Dependence of Hydrated Ln(III) Properties

(2008) Aurora E. Clark   Journal of Chemical Theory and Computation

Ab initio and DFT study of Lu3+ hydration

(2008) Vladimir Buzko et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Thermodynamic and Structural Features of Aqueous Ce(III)

(2008) Adriana Dinescu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural and Dynamical Properties of the Hg2+Aqua Ion:  A Molecular Dynamics Study

(2008) Giordano Mancini et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Study of the Coordination Sphere of Trivalent Lanthanum in a Highly Concentrated LiCl Aqueous Solution: a Combined Classical and Ab Initio Approach

(2008) L. Petit et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Activities of Ions in Molten Salts with Potential Application to the Pyroprocessing of Nuclear Waste

(2008) Mathieu Salanne et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Nuclear Spin Relaxation Parameters of MRI Contrast Agents – Insight from Quantum Mechanical Calculations

(2007) Oleg V. Yazyev et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Experimental and Theoretical Comparison of Actinide and Lanthanide Bonding in M[N(EPR2)2]3Complexes (M = U, Pu, La, Ce; E = S, Se, Te; R = Ph,iPr, H)

(2007) Andrew J. Gaunt et al.   INORGANIC CHEMISTRY