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RESEARCH PAPER · Inorganic Chemistry · 2001

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

Valérie Vallet, Ulf Wahlgren, Bernd Schimmelpfennig, Henry Moll, Zoltán Szabó, Ingmar Grenthe

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Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum ChemistryOriginalStructure and Spectra of UO2F2 and Its Hydrated Species31ChemInform Abstract: Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry.0The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2-, as Studied by Quantum Chemical Methods12217 Scandium, yttrium, the lanthanides and the actinides2Segmented contraction scheme for small-core lanthanide pseudopotential basis sets884Rates and Mechanism of Fluoride and Water Exchange in UO2F53- and [UO2F4(H2O)]2- Studied by NMR Spectroscopy and Wave Function Based Methods36Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A Comparison of Experimental and ab Initio Data51Reduction of Uranyl(VI) by Iron(II) in Solutions: An Ab Initio Study27Grazing incidence XAFS spectroscopy of uranyl sorbed onto TiO2 rutile surfaces74Solution Chemistry of Uranyl Ion with Iminodiacetate and Oxydiacetate: A Combined NMR/EXAFS and Potentiometry/Calorimetry Study48Structure and Bonding in Solution of Dioxouranium(VI) Oxalate Complexes: Isomers and Intramolecular Ligand Exchange68Density Functional Investigation of Hydrated V(II) and V(III) Ions: Influence of the Second Coordination Sphere; Water Exchange Mechanism30Uranyl Complexes with Diamide Ligands: A Quantum Mechanics Study of Chelating Properties in the Gas Phase15Ab initio study on the structures of Th(IV) hydrate and its hydrolysis products in aqueous solution46Uranyl and Strontium Salt Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation67Relativistic Density Functional Study of the Dinuclear Uranyl Complex [(UO2)2(μ2‐OH)2Cl2(H2O)4] in Its Crystalline Environment5DFT Studies of Uranyl Acetate, Carbonate, and Malonate, Complexes in Solution50Mechanisms of Ligand Exchange Reactions, A Quantum Chemical Study of the Reaction UO22+(Aq) + HF(Aq) → UO2F+(Aq) + H+(Aq)12Investigating Actinyl Oxo Cations by X‐ray Absorption Spectroscopy88QM/MM study of aqueous solvation of the uranyl fluoride [UO2F] complex3718 Scandium, yttrium, the lanthanides and the actinides11Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium( vi ) complexes in solution26Theoretical chemical contribution to the simulation of the LIII X-ray absorption edges of uranyl, neptunyl and osmyl hydrates and hydroxides32Segmented contraction scheme for small-core actinide pseudopotential basis sets798Intrinsic hydration of monopositive uranyl hydroxide, nitrate, and acetate cations55Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study71Electron Transfer in Uranyl(VI)−Uranyl(V) Complexes in Solution43Synthesis, Structure, and Solution Dynamics of UO22+−Hydroxy Ketone Compounds [UO2(ma)2(H2O)] and [UO2(dpp)(Hdpp)2(H2O)]ClO4 [ma = 3-Hydroxy-2-methyl-4-pyrone, Hdpp = 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone]17Uranyl Complexation in Fluorinated Acids (HF, HBF4, HPF6, HTf2N): A Combined Experimental and Theoretical Study38Theoretical Investigations of Uranyl−Ligand Bonding: Four- and Five-Coordinate Uranyl Cyanide, Isocyanide, Carbonyl, and Hydroxide Complexes106Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution11Spin−Orbit Effects in Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution17Comparative EXAFS Investigation of Uranium(VI) and -(IV) Aquo Chloro Complexes in Solution Using a Newly Developed Spectroelectrochemical Cell150The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study187A theoretical study on molecular structure of Eu(III)-salicylate complexes in aqueous system21A theoretical study of the fluoride exchange between UO2F+(aq) and UO22+(aq)16Density functional theory investigation of the geometric and electronic structures of [UO 2 (H 2 O) m (OH) n ] 2−n (n + m = 5)62Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms199Systematic DFT Study of Gas Phase and Solvated Uranyl and Neptunyl Complexes [AnO2X4]n (An = U, Np; X = F, Cl, OH, n = −2; X = H2O, n = +2)43Actinide Chemistry in Solution, Quantum Chemical Methods and Models123A Density Functional Study of Uranyl Monocarboxylates58Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems67Vibrational Spectroscopy of Mass-Selected [UO2(ligand)n]2+Complexes in the Gas Phase: Comparison with Theory105A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion12Speciation of the Curium(III) Ion in Aqueous Solution: A Combined Study by Quantum Chemistry and Molecular Dynamics Simulation63Quantum Chemical Calculations of Reduction Potentials of AnO22+/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ Couples78Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) Oxocations: Why Does Protactinium(V) Form Monooxo Cations in Aqueous Solution?28EFFECTS OF pH ON DU INTAKE AND REMOVAL BY CBMIDA AND EHBP14INVESTIGATION OF URANIUM AND VARIOUS LIGAND COMPLEXES IN THE GAS PHASE USING ELECTROSPRAY IONIZATION ION TRAP MASS SPECTROMETRY0Trransition Metal‐ and Actinide‐Containing Systems Studied with Multiconfigurational Quantum Chemical Methods4On the structure and relative stability of uranyl(VI) sulfate complexes in solution30Uranyl Coordination in Ionic Liquids: The Competition between Ionic Liquid Anions, Uranyl Counterions, and Cl- Anions Investigated by Extended X-ray Absorption Fine Structure and UV−Visible Spectroscopies and Molecular Dynamics Simulations87Speciation of Uranyl Nitrato Complexes in Acetonitrile and in the Ionic Liquid 1‐Butyl‐3‐methylimidazolium Bis(trifluoromethylsulfonyl)imide68Comment on “The Water‐Exchange Mechanism of the [UO2(OH2)5]2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation” [F. P. Rotzinger Chem. Eur. J., 2007, 13, 800]11Speciation of Uranyl Complexes in Ionic Liquids by Optical Spectroscopy127What can quantum chemistry tell us about Pa(v) hydration and hydrolysis?18Structural Determination of Individual Chemical Species in a Mixed System by Iterative Transformation Factor Analysis-Based X-ray Absorption Spectroscopy Combined with UV−Visible Absorption and Quantum Chemical Calculation40Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution55Species Distribution and Coordination of Uranyl Chloro Complexes in Acetonitrile49Complexation of Uranium(VI) with Aromatic Acids in Aqueous Solution: A Combined Computational and Experimental Study17Transition State for the Gas-Phase Reaction of Uranium Hexafluoride with Water17Theoretical Study of the Oxygen Exchange in Uranyl Hydroxide. An Old Riddle Solved?69Density functional study of aqueous uranyl(VI) fluoride complexes31Role of aliphatic and phenolic hydroxyl groups in uranyl complexation by humic substances17The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n]m; An = U, Pu, Np; L = H2O, Cl−, CO32−, CH3CO2−, OH−) in aqueous solution, studied by density functional theory methods98Evolution of chemical species during electrodeposition of uranium for alpha spectrometry by the Hallstadius method25Effect of Temperature on the Complexation of Uranium(VI) with Fluoride in Aqueous Solutions25Oxo ligand functionalization in the uranyl ion (UO22+)335Actinide and lanthanide speciation in imidazolium-based ionic liquids49Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO2F4(H2O)][NMe4]2·2H2O,8Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives14Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study25Quantum relativistic investigation about the coordination and bonding effects of different ligands on uranyl complexes21A DFT study of the reactivity of actinidocenes (U, Np and Pu) with pyridine and pyridine N-oxide derivatives31Actinides in Solution: Complexation and Kinetics54X-Ray Absorption Spectroscopy of the Actinides14Charge Transfer in Uranyl(VI) Halides [UO 2 X 4 ] 2− (X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption Spectra25Are 5f Electrons Really Active in Organoactinide Reactivity? Some Insights from DFT Studies32Trimolecular Reactions of Uranium Hexafluoride with Water20A DFT study of the reactivity of Cp2AnMe2 with pyridine N-oxide: Towards a predicted different reactivity of U/Pu and Np12The Effect of the Equatorial Environment on Oxo‐Group Silylation of the Uranyl Dication: A Computational Study26Theoretical study of the microhydration of mononuclear and dinuclear uranium(VI) species derived from solvolysis of uranyl nitrate in water19A Theoretical Study of Uranium(IV) Bis‐Methyl Complexes: Towards the Predictive Formation of a Transient Uranium(IV) Carbene Complex14On the Mechanism of Oxygen Exchange Between Uranyl(VI) Oxygen and Water in Strongly Alkaline Solution as Studied by 17O NMR Magnetization Transfer42Density Functional Model Study of Uranyl Adsorption on the Solvated (001) Surface of Kaolinite69Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations45The study of actinide chemistry with multiconfigurational quantum chemical methods14Cluster-Models for Uranyl(VI) Adsorption on α-Alumina36Strong correlations in actinide redox reactions18Structural Correspondence between Uranyl Chloride Complexes in Solution and Their Stability Constants62Theoretical Treatment of Redox Processes Involving Lanthanide(II) Compounds: Reactivity of Organosamarium(II) and Organothulium(II) Complexes with CO2 and Pyridine27Insights into Uranyl Chemistry from Molecular Dynamics Simulations64Theoretical Study of the Structural Properties of Plutonium(IV) and (VI) Complexes45Observation and investigation of the uranyl tetrafluoride dianion (UO2F42−) and its solvation complexes with water and acetonitrile48“yl”-Oxygen Exchange in Uranyl(VI) Ion: A Mechanism Involving (UO2)2(μ-OH)22+ via U–Oyl–U Bridge Formation32Preparation, Stability, and Structural Characterization of Plutonium(VII) in Alkaline Aqueous Solution41Photoelectron spectroscopy and the electronic structure of the uranyl tetrachloride dianion: UO2Cl42−59Solution and Solid-State Structural Chemistry of Actinide Hydrates and Their Hydrolysis and Condensation Products372Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods136DFT Study of Oxo-Functionalized Pentavalent Dioxouranium Complexes: Structure, Bonding, Ligand Exchange, Dimerization, and U(V)/U(IV) Reduction of OUOH and OUOSiH3 Complexes8Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n = 1, 2) ions with water56Chemical Speciation of Neptunium(VI) under Strongly Alkaline Conditions. Structure, Composition, and Oxo Ligand Exchange32DFT Study of Uranyl Peroxo Complexes with H2O, F–, OH–, CO32-, and NO3–47Density Functional Theory Calculations of the Redox Potentials of Actinide(VI)/Actinide(V) Couple in Water44Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO2X3– (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding64Uranyl adsorption on (001) surfaces of kaolinite: A molecular dynamics study57Cation–Cation Interactions in [(UO2)2(OH)n]4–n Complexes8Theoretical studies on the complexation of uranyl with typical carboxylate and amidoximate ligands25Dynamics of actinyl ions in water: a molecular dynamics simulation study39Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution28Theoretical and experimental study of the vibrational frequencies of UO2 2+ and NpO2 2+ in highly concentrated chloride solutions9Exploring Actinide Materials Through Synchrotron Radiation Techniques104Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H 2 X (X = O, S, Se, Te, Po)23Amidoxime functionalization of mesoporous silica and its high removal of U( vi )98Multi-scale modelling of uranyl chloride solutions28Theoretical Treatment of the Redox Chemistry of Low Valent Lanthanide and Actinide Complexes7Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates16U–Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation72Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl28A review of the coordination chemistry of hydrothermal systems, or do coordination changes make ore deposits?308Crown ether complexes of actinyls: a computational assessment of AnO 2 (15-crown-5) 2+ (An = U, Np, Pu, Am, Cm)35Structural Analysis of Uranyl Complexation by the EF‐Hand Motif of Calmodulin: Effect of Phosphorylation28Etude du plutonium(IV) en solution en couplant approches théoriques et expérimentales0Exploring Actinide Materials through Synchrotron Radiation Techniques4Electronic Structure and Chemical Bonding of [AmO2(H2O) n ]2+/1+6In Situ Anchoring of Pyrrhotite on Graphitic Carbon Nitride Nanosheet for Efficient Immobilization of Uranium16Simulating Osmotic Equilibria by Molecular Dynamics - From Vapor-Liquid Interfaces to Thermodynamic Properties in Concentrated Solutions0Ab initio molecular dynamics studies of hydroxide coordination of alkaline earth metals and uranyl13UO 2 2+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach36Molecular Dynamics Simulation Studies on Structure, Dynamics, and Thermodynamics of Uranyl Nitrate Solution at Various Acid Concentrations19Modélisation moléculaire de solutions silicatées en milieux alcalins0Theoretical Insight into Coordination Chemistry of Am(VI) and Am(V) with Phenanthroline Ligand: Implications for High Oxidation State Based Minor Actinide Separation27Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6]n− (X = Cl, Br; n = 1, 2)6The influence of periodic edge conditions for the simulation of some quantities of interest for separative chemistry0On interactions in binary mixtures used in solvent extraction: Insights from combined Isothermal Titration Calorimetry experiments and Molecular Dynamics simulations4Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy4Identification des contributions énergétiques pour l'extraction liquide-liquide0Atom-Scale Understanding the Adsorption Mechanism of Uranyl in the Interlayer of Montmorillonite: Insight from Dft+U Calculation11Effects of ligands on excitation energies of [ UO2X4 ]2− and UO2X2 (X = F, Cl) with the equation‐of‐motion coupled‐cluster theory3Investigations of the Cobalt Hexamine Uranyl Carbonate System: Understanding the Influence of Charge and Hydrogen Bonding on the Modification of Vibrational Modes in Uranyl Compounds7Dinuclear Complexes of Uranyl, Neptunyl, and Plutonyl: Structures and Oxidation States Revealed by Experiment and Theory5Nature and coordination geometry of geologically relevant aqueous Uranium(VI) complexes up to 400 ºC: A review and new data25Interactions between Metals and Eudistomins of Ascidian Origin: A Computational Study0Systematic Raman spectroscopic study of the complexation of uranyl with fluoride12The Role of Halides in the Bonding and Electronic Structure of Actinyl(VI) Halides─Energy Match Driven Stability4A Force Field Model for Actinyl Cations AnO 2 2+ and AnO 2 + (An = U, Np, Pu) Comparable with the AMOEBA Polarizable Force Field1

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  1. Structure and Spectra of UO2F2 and Its Hydrated Species

    The Journal of Physical Chemistry A · 2001-08-17

    Qi Wang, Russell M. Pitzer

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  2. ChemInform Abstract: Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry.

    ChemInform · 2001-10-09

    Valérie Vallet, Ulf Wahlgren, Bernd Schimmelpfennig, Henry Moll, Zoltán Szabó, Ingmar Grenthe

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

    Journal of the American Chemical Society · 2001-11-03

    Valérie Vallet, Ulf Wahlgren, Bernd Schimmelpfennig, Zoltán Szabó, Ingmar Grenthe

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  4. 17 Scandium, yttrium, the lanthanides and the actinides

    Annual Reports Section A (Inorganic Chemistry) · 2002-01-01

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  5. Segmented contraction scheme for small-core lanthanide pseudopotential basis sets

    Journal of Molecular Structure THEOCHEM · 2002-04-01

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  6. Rates and Mechanism of Fluoride and Water Exchange in UO2F53- and [UO2F4(H2O)]2- Studied by NMR Spectroscopy and Wave Function Based Methods

    Inorganic Chemistry · 2002-09-27

    Valérie Vallet, Ulf Wahlgren, Zoltán Szabó, Ingmar Grenthe

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  7. Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A Comparison of Experimental and ab Initio Data

    The Journal of Physical Chemistry A · 2002-10-19

    Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe

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  8. Reduction of Uranyl(VI) by Iron(II) in Solutions: An Ab Initio Study

    The Journal of Physical Chemistry A · 2003-01-01

    Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe

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  9. Grazing incidence XAFS spectroscopy of uranyl sorbed onto TiO2 rutile surfaces

    New Journal of Chemistry · 2003-01-14

    Christophe Den Auwer, Romuald Drot, E. Simoni, Steven D. Conradson, M. Gailhanou, J. Mustre de León

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  10. Solution Chemistry of Uranyl Ion with Iminodiacetate and Oxydiacetate: A Combined NMR/EXAFS and Potentiometry/Calorimetry Study

    Inorganic Chemistry · 2003-01-24

    Jun Jiang, Joanna C. Renshaw, Mark J. Sarsfield, Francis R. Livens, David Collison, John Charnock, Harry Eccles

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  11. Structure and Bonding in Solution of Dioxouranium(VI) Oxalate Complexes: Isomers and Intramolecular Ligand Exchange

    Inorganic Chemistry · 2003-02-20

    Valérie Vallet, Henry Moll, Ulf Wahlgren, Zoltán Szabó, Ingmar Grenthe

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  12. Density Functional Investigation of Hydrated V(II) and V(III) Ions: Influence of the Second Coordination Sphere; Water Exchange Mechanism

    The Journal of Physical Chemistry A · 2003-04-24

    Meriem Benmelouka, Sabri Messaoudi, Éric Furet, Régis Gautier, Éric Le Fur, Jean‐Yves Pivan

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  13. Uranyl Complexes with Diamide Ligands: A Quantum Mechanics Study of Chelating Properties in the Gas Phase

    Inorganic Chemistry · 2003-05-09

    Bernard Coupez, Georges Wipff

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  14. Ab initio study on the structures of Th(IV) hydrate and its hydrolysis products in aqueous solution

    Chemical Physics Letters · 2003-06-01

    Satoru Tsushima, Tianxiao Yang, Yuji Mochizuki, Yasuharu Okamoto

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  15. Uranyl and Strontium Salt Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation

    Inorganic Chemistry · 2003-07-23

    Alain Chaumont, Etienne Engler, Georges Wipff

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  16. Relativistic Density Functional Study of the Dinuclear Uranyl Complex [(UO2)2(μ2‐OH)2Cl2(H2O)4] in Its Crystalline Environment

    European Journal of Inorganic Chemistry · 2003-08-14

    Florian Schlosser, Sven Krüger, Notker Rösch

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  17. DFT Studies of Uranyl Acetate, Carbonate, and Malonate, Complexes in Solution

    Inorganic Chemistry · 2003-08-23

    Jordi Vázquez, Carles Bó, Josep Maria Poblet, Joan de Pablo, Jordi Bruno

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  18. Mechanisms of Ligand Exchange Reactions, A Quantum Chemical Study of the Reaction UO22+(Aq) + HF(Aq) → UO2F+(Aq) + H+(Aq)

    The Journal of Physical Chemistry A · 2003-10-14

    Takashi Toraishi, Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe

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  19. Investigating Actinyl Oxo Cations by X‐ray Absorption Spectroscopy

    European Journal of Inorganic Chemistry · 2003-10-28

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  20. QM/MM study of aqueous solvation of the uranyl fluoride [UO2F] complex

    Journal of Computational Chemistry · 2003-12-16

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  21. 18 Scandium, yttrium, the lanthanides and the actinides

    Annual Reports Section A (Inorganic Chemistry) · 2004-01-01

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  22. Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium( vi ) complexes in solution

    Dalton Transactions · 2004-01-01

    Valérie Vallet, Zoltán Szabó, Ingmar Grenthe

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  23. Theoretical chemical contribution to the simulation of the LIII X-ray absorption edges of uranyl, neptunyl and osmyl hydrates and hydroxides

    New Journal of Chemistry · 2004-01-01

    Christophe Den Auwer, Dominique Guillaumont, Philippe Guilbaud, Steven D. Conradson, John J. Rehr, Alexi Ankudinov, E. Simoni

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  24. Segmented contraction scheme for small-core actinide pseudopotential basis sets

    Journal of Molecular Structure THEOCHEM · 2004-02-04

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  25. Intrinsic hydration of monopositive uranyl hydroxide, nitrate, and acetate cations

    Journal of the American Society for Mass Spectrometry · 2004-04-03

    Winnie Chien, Victor Anbalagan, Melvin E. Zandler, Michael J. Van Stipdonk, Dorothy A. Hanna, Garold L. Gresham, Gary S. Groenewold

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  26. Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study

    Inorganic Chemistry · 2004-06-04

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  27. Electron Transfer in Uranyl(VI)−Uranyl(V) Complexes in Solution

    Journal of the American Chemical Society · 2004-07-16

    Timofei Privalov, Peter Macák, Bernd Schimmelpfennig, Emmanuel Fromager, Ingmar Grenthe, Ulf Wahlgren

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  28. Synthesis, Structure, and Solution Dynamics of UO22+−Hydroxy Ketone Compounds [UO2(ma)2(H2O)] and [UO2(dpp)(Hdpp)2(H2O)]ClO4 [ma = 3-Hydroxy-2-methyl-4-pyrone, Hdpp = 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone]

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  29. Uranyl Complexation in Fluorinated Acids (HF, HBF4, HPF6, HTf2N): A Combined Experimental and Theoretical Study

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  30. Theoretical Investigations of Uranyl−Ligand Bonding: Four- and Five-Coordinate Uranyl Cyanide, Isocyanide, Carbonyl, and Hydroxide Complexes

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  31. Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution

    The Journal of Physical Chemistry A · 2005-05-14

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

    The Journal of Physical Chemistry A · 2005-05-14

    Emmanuel Fromager, Valérie Vallet, Bernd Schimmelpfennig, Peter Macák, Timofei Privalov, Ulf Wahlgren

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  33. Comparative EXAFS Investigation of Uranium(VI) and -(IV) Aquo Chloro Complexes in Solution Using a Newly Developed Spectroelectrochemical Cell

    Inorganic Chemistry · 2005-07-21

    Christoph Hennig, J. Tutschku, A. Roßberg, G. Bernhard, Andreas C. Scheinost

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  34. The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study

    Journal of the American Chemical Society · 2005-09-27

    Daniel Hagberg, Gunnar Karlström, Björn Olof Roos, Laura Gagliardi

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  35. A theoretical study on molecular structure of Eu(III)-salicylate complexes in aqueous system

    Journal of Molecular Structure THEOCHEM · 2005-11-17

    Takashi Toraishi, Shinya Nagasaki, Satoru Tanaka

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  36. A theoretical study of the fluoride exchange between UO2F+(aq) and UO22+(aq)

    Dalton Transactions · 2006-01-01

    Peter Macák, Satoru Tsushima, Ulf Wahlgren, Ingmar Grenthe

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  37. Density functional theory investigation of the geometric and electronic structures of [UO 2 (H 2 O) m (OH) n ] 2−n (n + m = 5)

    Dalton Transactions · 2006-01-01

    Kieran I. M. Ingram, L.J.L. Haller, Nikolas Kaltsoyannis

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  38. Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms

    Coordination Chemistry Reviews · 2006-01-05

    Zoltán Szabó, Takashi Toraishi, Valérie Vallet, Ingmar Grenthe

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  39. Systematic DFT Study of Gas Phase and Solvated Uranyl and Neptunyl Complexes [AnO2X4]n (An = U, Np; X = F, Cl, OH, n = −2; X = H2O, n = +2)

    Inorganic Chemistry · 2006-01-06

    Maite Garcı́a-Hernández, Christa Willnauer, Sven Krüger, Lyudmila V. Moskaleva, Notker Rösch

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  40. Actinide Chemistry in Solution, Quantum Chemical Methods and Models

    Theoretical Chemistry Accounts · 2006-01-12

    Valérie Vallet, Peter Macák, Ulf Wahlgren, Ingmar Grenthe

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  41. A Density Functional Study of Uranyl Monocarboxylates

    Inorganic Chemistry · 2006-01-17

    Florian Schlosser, Sven Krüger, Notker Rösch

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  42. Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems

    Coordination Chemistry Reviews · 2006-03-04

    Xiaofei Cao, Michael Dolg

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  43. Vibrational Spectroscopy of Mass-Selected [UO2(ligand)n]2+Complexes in the Gas Phase: Comparison with Theory

    Journal of the American Chemical Society · 2006-03-18

    Gary S. Groenewold, Anita K. Gianotto, Kevin C. Cossel, Michael J. Van Stipdonk, David T. Moore, Nick C. Polfer, Jos Oomens, Wibe Albert de Jong, Lucas Visscher

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  44. A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

    Journal of Computational Chemistry · 2006-05-26

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  45. Speciation of the Curium(III) Ion in Aqueous Solution: A Combined Study by Quantum Chemistry and Molecular Dynamics Simulation

    Inorganic Chemistry · 2006-06-13

    Yang, Bruce E. Bursten

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  46. Quantum Chemical Calculations of Reduction Potentials of AnO22+/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ Couples

    The Journal of Physical Chemistry A · 2006-07-01

    Satoru Tsushima, Ulf Wahlgren, Ingmar Grenthe

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  47. Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) Oxocations: Why Does Protactinium(V) Form Monooxo Cations in Aqueous Solution?

    The Journal of Physical Chemistry A · 2006-11-15

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  48. EFFECTS OF pH ON DU INTAKE AND REMOVAL BY CBMIDA AND EHBP

    Health Physics · 2006-12-13

    Satoshi Fukuda, 瑞代 池田, Mariko Nakamura, Xueming Yan, Yuyuan Xie

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  49. INVESTIGATION OF URANIUM AND VARIOUS LIGAND COMPLEXES IN THE GAS PHASE USING ELECTROSPRAY IONIZATION ION TRAP MASS SPECTROMETRY

    Holmes Museum Of Anthropology (Wichita State University) · 2007-01-01

    Wen-Fang Winnie Chien

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  50. Trransition Metal‐ and Actinide‐Containing Systems Studied with Multiconfigurational Quantum Chemical Methods

    Reviews in computational chemistry · 2007-04-30

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