Lista de obras - Valérie Vallet - Dominio Público Uruguay

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

artículo científico publicado en 2007

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

artículo científico publicado en 2006

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

artículo científico publicado en 2008

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

artículo científico publicado en 2019

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

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2009

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

artículo científico publicado en 2017

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

artículo científico publicado en 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−

artículo científico publicado en 2006

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

artículo científico publicado en 2004

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

artículo científico publicado en 2020

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

artículo científico publicado en 2003

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]

artículo científico publicado en 2007

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

artículo científico publicado en 2015

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

artículo científico publicado en 2009

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

artículo científico publicado en 2014

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

artículo científico publicado en 2017

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.

artículo científico publicado en 2015

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

artículo científico publicado en 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)

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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.

artículo científico publicado en 2017

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-.

artículo científico publicado en 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+.

artículo científico publicado en 2009

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2005

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

artículo científico publicado en 2018

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

artículo científico publicado en 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.

artículo científico publicado en 2002

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2001

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

artículo científico publicado en 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

artículo científico publicado en 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(-)?

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 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 [...]

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 2004

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

artículo científico publicado en 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.

artículo científico publicado en 2014

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

artículo científico publicado en 2016

Thermodynamic properties of gaseous ruthenium species.

artículo científico publicado en 2015

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

artículo científico publicado en 2005

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

artículo científico publicado en 2004

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

artículo científico publicado en 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).

artículo científico publicado en 2009

Lista de obras de Valérie Vallet

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

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

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

Accurate Predictions of Volatile Plutonium Thermodynamic Properties

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

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.

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

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

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

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

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

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

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

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

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

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

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]

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

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

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

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

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.

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

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

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

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

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

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

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

Linking Solution Structures and Energetics: Thorium Nitrate Complexes.

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-.

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

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

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

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

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

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

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

Protactinium and the intersection of actinide and transition metal chemistry

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

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.

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

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

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

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

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

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

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(-)?

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

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

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 [...]

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

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

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

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

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

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

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

Thermodynamic properties of gaseous ruthenium species.

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

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

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

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

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