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List of works by Valérie Vallet

Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3.

scientific article published in September 2007

Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods

scientific article published in November 2006

Ab initio study of the mechanism for photoinduced Yl-oxygen exchange in uranyl(VI) in acidic aqueous solution

scientific article published on 8 August 2008

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

scientific article published on 14 October 2019

Activation of gas-phase uranyl: from an oxo to a nitrido complex.

scientific article published on 27 December 2013

Alkali-metal ion coordination in uranyl(VI) poly-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li(+)-, Na(+)- and K(+)-uranyl(VI)-peroxide-carbonate systems.

scientific article published on 2 September 2015

Alkali-metal ion coordination in uranyl(vi) poly-peroxide complexes in solution. Part 1: the Li+, Na+ and K+ – peroxide–hydroxide systems

scientific article published on 01 January 2015

An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State

scientific article published on 01 April 2008

An ab initio theoretical study of the electronic structure of UO2(+) and [UO2(CO3)3]5-.

scientific article published on 30 January 2009

Aqueous chemistry of Ce(iv): estimations using actinide analogues

scientific article

Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?

scientific article published in November 2009

Calculation of the vibronic structure of the X̃Π2 photoelectron spectra of XCN,X=F, Cl, and Br

scientific article published on 01 January 2006

Calculation of the vibronic structure of the photodetachment spectra of CCCl− and CCBr−

scientific article published on 01 October 2006

Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies

scientific article published on 01 September 2004

Carbon-sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np(v) and Pu(v) coordination complexes

scientific article published on 26 February 2020

Chelate effect and thermodynamics of metal complex formation in solution: a quantum chemical study

scientific article

Comment on “The Water-Exchange Mechanism of the [UO2(OH2)5]2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation” [F. P. RotzingerChem. Eur. J., 2007,13, 800]

scientific article published on 01 January 2007

Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies

scientific article published on March 2015

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

scientific article published on 07 December 2009

Electronic structure investigation of the evanescent AtO(+) ion.

scientific article published in May 2014

Facing the challenge of predicting the standard formation enthalpies of n-butyl-phosphate species with ab initio methods.

scientific article

First structural characterization of Pa(iv) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break.

scientific article

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

scientific article published on 12 December 2012

Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]−

scientific article published on 21 May 2008

Importance of Spin-Orbit Coupling for the Assignment of the Photodetachment Spectra of AuX2− (X=Cl, Br, and I)

scientific article published on 01 March 2006

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: The example of Y[sub 2]O[sub 3]:Bi[sup 3+]

Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and carboxylates in aqueous environment

scientific article published on 31 January 2019

Influence of Alkaline Earth Metal Ions on Structures and Luminescent Properties of NamMnUO2(CO3)3(4-m-2n)- (M = Mg, Ca; m, n = 0-2): Time-Resolved Fluorescence Spectroscopy and Ab Initio Studies

scientific article published on 01 October 2020

Investigation of the Luminescence of [UO2X4]2- (X = Cl, Br) Complexes in the Organic Phase Using Time-Resolved Laser-Induced Fluorescence Spectroscopy and Quantum Chemical Simulations

scientific article published on 14 April 2020

Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution

scientific article published on 01 November 2019

Linking Solution Structures and Energetics: Thorium Nitrate Complexes.

scientific article

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.

scientific article published in January 2012

Multiconfiguration Dirac-Hartree-Fock adjusted energy-consistent pseudopotential for uranium: spin-orbit configuration interaction and Fock-space coupled-cluster study of U4+ and U5+.

scientific article published in October 2009

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. ⬇️

scientific article

Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts.

scientific article published in October 2017

Photochemistry of pyrrole: time-dependent quantum wave-packet description of the dynamics at the 1pi sigma*-S0 conical intersections

scientific article

Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory

scientific article published on 01 December 2018

Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods

scientific article published on 14 November 2012

Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine

scientific article published on 01 January 2020

Protactinium and the intersection of actinide and transition metal chemistry

scientific article published on 12 February 2018

Quantum chemical and molecular dynamics study of the coordination of Th(IV) in aqueous solvent

scientific article published on 11 November 2010

Rates and mechanism of fluoride and water exchange in UO(2)F(5)(3-) and [UO(2)F(4)(H(2)O)](2-) studied by NMR spectroscopy and wave function based methods.

scientific article published in October 2002

Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH3F

scientific article published on 01 December 2005

Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems

scientific article published in September 2013

Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry

scientific article published on 01 July 2001

Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules

scientific article published on 01 September 2005

Spin-orbit configuration interaction study of the electronic structure of the 5f2 manifold of U4+ and the 5f manifold of U5+

scientific article published on 01 April 2008

Spin−Orbit Effects in Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution

scientific article published on 01 June 2005

Structural, dynamical, and transport properties of the hydrated halides: How do At(-) bulk properties compare with those of the other halides, from F(-) to I(-)?

scientific article

Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data

scientific article published in December 2017

Structure and bonding in solution of dioxouranium(VI) oxalate complexes: isomers and intramolecular ligand exchange

scientific article published in March 2003

Structure and dynamics of binary and ternary lanthanide(III) and actinide(III) tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA)-tributylphosphate (TBP) complexes. Part 3, the structure, thermodynamics and reaction mechanisms of 8- and [...]

scientific article

Synthesis and photoluminescence of three bismuth(iii)-organic compounds bearing heterocyclic N-donor ligands

scientific article published on 17 August 2020

The Mechanism for Water Exchange in [UO2(H2O)5]2+and [UO2(oxalate)2(H2O)]2-, as Studied by Quantum Chemical Methods

scientific article published on 01 December 2001

The Mechanism of Water Exchange in AmO2(H2O)52+and in the Isoelectronic UO2(H2O)5+and NpO2(H2O)52+Complexes as Studied by Quantum Chemical Methods

scientific article published on 01 June 2004

The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by quantum chemical methods and X-ray crystallography

scientific article published on 15 July 2010

Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: A comparison between wave-function theory and density functional theory

scientific article published on 01 December 2007

Theoretical study of plutonium(IV) complexes formed within the PUREX process: a proposal of a plutonium surrogate in fire conditions.

scientific article published on 21 October 2014

Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions.

scientific article published on 20 January 2016

Thermodynamic properties of gaseous ruthenium species.

scientific article published on 6 May 2015

Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of phenol

scientific article

Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of pyrrole.

scientific article

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

scientific article published in September 2013

Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory

article

Water exchange mechanism in the first excited state of hydrated uranyl(VI).

scientific article published in December 2009

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