Combining theoretical chemistry and XANES multi-edge experiments to probe actinide valence states

No abstract is available for this paper.

• Publication year

  2007

• Venue

  Comptes Rendus Chimie

• Publication date

  2007-10-01

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1016/J.CRCI.2006.12.012
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Detection of second hydration shells in ionic solutions by XANES: computed spectra for Ni2+ in water based on molecular dynamics.

  2006cited by this paper
• Multiplet effects in X-ray spectroscopy

  2005cited by this paper
• Soft X-ray scanning transmission X-ray microscopy (STXM) of actinide particles

  2005cited by this paper
• First structural characterization of a protactinium(V) single oxo bond in aqueous media.

  2005cited by this paper
• Experimental coordination environment of uranyl(VI) in aqueous solution

  2004cited by this paper
• Synthesis of the stable UO2I2, the last of the uranyl dihalides. X-ray crystal structure of [UO2I2(py)3].

  2004cited by this paper
• Theoretical chemical contribution to the simulation of the LIII X-ray absorption edges of uranyl, neptunyl and osmyl hydrates and hydroxides

  2004cited by this paper
• Uranium tris-aryloxide derivatives supported by triazacyclononane: engendering a reactive uranium(III) center with a single pocket for reactivity.

  2003cited by this paper
• Covalency in the uranyl ion: A polarized x-ray spectroscopic study

  2002cited by this paper
• Do perchlorate and triflate anions bind to the uranyl cation in an acidic aqueous medium? A combined EXAFS and quantum mechanical investigation.

  2001cited by this paper
• X-ray absorption near-edge structure calculations beyond the muffin-tin approximation

  2001cited by this paper
• Theoretical approaches to x-ray absorption fine structure

  2000cited by this paper
• Theoretical Studies on the UO22+ and Sr2+ Complexation by Phosphoryl-Containing OPR3 Ligands: QM ab Initio Calculations in the Gas Phase and MD FEP Calculations in Aqueous Solution

  1998cited by this paper
• Force field representation of the UO22+ cation from free energy MD simulations in water. Tests on its 18-crown-6 and NO3− adducts, and on its calix[6]arene6− and CMPO complexes

  1996cited by this paper
• MD SIMULATIONS ON UO22+ AND SR2+ COMPLEXES WITH CMPO DERIVATIVES IN AQUEOUS SOLUTION AND AT A WATER/CHLOROFORM INTERFACE

  1996cited by this paper
• Multiple-scattering calculations of the uranium L3-edge x-ray-absorption near-edge structure.

  1995cited by this paper
• AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

  1995cited by this paper
• Relativistic total energy using regular approximations

  1994cited by this paper
• Hydration of uranyl (UO22+) cation and its nitrate ion and 18-crown-6 adducts studied by molecular dynamics simulations

  1993cited by this paper
• Selective complexation of UO22+ by the calix[6]arene6− anion: Structure and hydration studied by molecular dynamics simulations

  1993cited by this paper
• Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

  1993cited by this paper
• Polarized Cu K-edge XANES of square planar CuCl42− ion. Experimental and theoretical evidence for shake-down phenomena

  1984cited by this paper
• Observation of an electric quadrupole transition in the X-ray absorption spectrum of a Cu(II) complex

  1982cited by this paper
• A neutron diffraction study of uranyl nitrate hexahydrate

  1965cited by this paper

• Oxidation state and accumulation of uranium in hydrothermal REE minerals.

  2025cites this paper
• Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry.

  2025cites this paper
• Pentavalent Uranium Enriched Mineral Surface under Electrochemically Controlled Reducing Environments

  2022cites this paper
• Creation of an unexpected plane of enhanced covalency in cerium(III) and berkelium(III) terpyridyl complexes

  2021cites this paper
• Thermal treatment of nuclear fuel-containing Magnox sludge radioactive waste

  2021cites this paper
• The thermal decomposition of studtite: analysis of the amorphous phase

  2021cites this paper
• Alkali Uranyl Borates: Bond Length, Equatorial Coordination and 5f States

  2021cites this paper
• Nuclear forensic signatures and structural analysis of uranyl oxalate, its products of thermal decomposition and Fe impurity dopant

  2021cites this paper
• Oxygen K-edge X-ray Absorption Spectra

  2020cites this paper
• The Application of HEXS and HERFD XANES for Accurate Structural Characterisation of Actinide Nanomaterials: The Case of ThO2.

  2020cites this paper
• Modeling and Speciation Study of Uranium(VI) and Technetium(VII) with TBP

  2020cites this paper
• The Application of HEXS and HERFD XANES for Accurate Structural Characterisation of Actinide Nanomaterials: The Case of ThO2

  2020cites this paper
• Uranium speciation in weathered granitic waste rock piles: an XAFS investigation

  2019cites this paper
• Speciation Change of Uranyl in Lithium Borate Glasses.

  2019cites this paper
• Identification of NpO 2+x in the binary Np-O system

  2017cites this paper
• The effect of symmetry on the U L3 NEXAFS of octahedral coordinated uranium(vi).

  2017cites this paper
• Modeling and Speciation Study of Uranium(VI) and Technetium(VII) Coextraction with DEHiBA.

  2016cites this paper
• The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory.

  2016cites this paper
• Polarization dependent high energy resolution X-ray absorption study of dicesium uranyl tetrachloride.

  2015cites this paper
• Cation and vacancy disorder in U_1−yNd_yO_2.00−x alloys

  2015cites this paper
• Applied Computational Actinide Chemistry

  2015cites this paper
• Uranium minerals and their relevance to long term storage of nuclear fuels

  2014cites this paper
• Redox state of plutonium in irradiated mixed oxide fuels

  2014cites this paper
• Exploring Actinide Materials Through Synchrotron Radiation Techniques

  2014cites this paper
• Compréhension des mécanismes synergiques pour l'extraction de l'uranium des mines de phosphates

  2014cites this paper
• Americium characterization by X-ray fluorescence and absorption spectroscopy in plutonium uranium mixed oxide

  2013cites this paper
• Determination of the Insulation Gap of Uranium Oxides by Spectroscopic Ellipsometry and Density Functional Theory

  2013cites this paper
• Oxidation state delineation via U L(III)-edge XANES in a series of isostructural uranium coordination complexes.

  2012cites this paper
• Plutonium–uranium mixed oxide characterization by coupling micro-X-ray diffraction and absorption investigations

  2011cites this paper
• Spectroscopic methods of process monitoring for safeguards of used nuclear fuel separations

  2011cites this paper
• Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations.

  2011cites this paper
• Uranium Chemistry in Soils and Sediments

  2010cites this paper
• Investigating the electronic structure and bonding in uranyl compounds by combining NEXAFS spectroscopy and quantum chemistry.

  2010cites this paper
• X-ray and electron microscopy of actinide materials.

  2010cites this paper
• Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions.

  2009cites this paper
• Scanning Transmission X-ray Spectromicroscopy of Actinide Complexes

  2008cites this paper