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Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation

96/96 checkable references clean · checked 2026-07-22

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The 96 checked references that resolve

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Reactions of the feldspar surface with metal ions: Sorption of Pb(II), U(VI) and Np(V), and surface analytical studies of reaction with Pb(II) and U(VI)

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Water Structure and Aqueous Uranyl(VI) Adsorption Equilibria onto External Surfaces of Beidellite, Montmorillonite, and Pyrophyllite: Results from Molecular Simulations

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Atomistic Simulations of Calcium Uranyl(VI) Carbonate Adsorption on Calcite and Stepped-Calcite Surfaces

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Quantum chemical modeling of uranyl adsorption on mineral surfaces

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Density Functional Model Studies of Uranyl Adsorption on (001) Surfaces of Kaolinite

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Cluster-Models for Uranyl(VI) Adsorption on α-Alumina

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Molecular approach of the uranyl/mineral interfacial phenomena

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Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface

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

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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

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Molecular Dynamics Simulations of the Structure and Thermodynamics of Carrier-Assisted Uranyl Ion Extraction

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Interfacial Complex Formation in Uranyl Extraction by Tributyl Phosphate in Dodecane Diluent: A Molecular Dynamics Study

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Structural insights into protein–uranyl interaction: towards an in silico detection method

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Computer Simulation of Uranyl Uptake by the Rough Lipopolysaccharide Membrane of Pseudomonas aeruginosa

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Probing interactions between uranyl ions and lipid membrane by molecular dynamics simulation

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

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Investigation of ligand exchange reactions in aqueous uranyl carbonate complexes using computational approaches

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Influence of Nitric Acid on Uranyl Nitrate Association in Aqueous Solutions: A Molecular Dynamics Simulation Study

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Kinetics of Ligand Exchange Reactions for Uranyl(2+) Fluoride Complexes in Aqueous Solution

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Rates and Mechanisms of Water Exchange of UO22+(aq) and UO2(oxalate)F(H2O)2-: A Variable-Temperature 17O and 19F NMR Study

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

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Oxidation Studies of Dipositive Actinide Ions, An2+ (An = Th, U, Np, Pu, Am) in the Gas Phase: Synthesis and Characterization of the Isolated Uranyl, Neptunyl, and Plutonyl Ions UO22+(g), NpO22+(g), and PuO22+(g)

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Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method

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Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method

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Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution

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Hydration Shell Exchange Kinetics: An MD Study for Na+(aq)

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Constrained reaction coordinate dynamics for the simulation of rare events

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Rational design of ion force fields based on thermodynamic solvation properties

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Ion sizes and finite-size corrections for ionic-solvation free energies

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Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules

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Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids

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Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation

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Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

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Escaping free-energy minima

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Assessing the Accuracy of Metadynamics

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Computing Free Energies and Accelerating Rare Events with Metadynamics

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Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

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Transition path sampling and the calculation of rate constants

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T<scp>RANSITION</scp>P<scp>ATH</scp>S<scp>AMPLING</scp>: Throwing Ropes Over Rough Mountain Passes, in the Dark

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Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements

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Sampling ensembles of deterministic transition pathways

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On the calculation of reaction rate constants in the transition path ensemble

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Transition path sampling of water exchange rates and mechanisms around aqueous ions

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The missing term in effective pair potentials

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Hydration of UO22+ and PuO22+

resolves10.1063/1.2018754

Theoretical studies of UO2(H2O)n2+,NpO2(H2O)n+, and PuO2(H2O)n2+ complexes (n=4–6) in aqueous solution and gas phase

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Equatorial and apical solvent shells of the UO22+ ion

resolves10.1021/ja054186j

Coordination Environment of Aqueous Uranyl(VI) Ion

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Effect of Hydration on Coordination Properties of Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study

resolves10.1021/jp903750r

Structure and Dynamics of the UO22+ Ion in Aqueous Solution: An Ab Initio QMCF MD Study

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

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Structure of the hydrated dioxouranium(VI) ion in aqueous solution. An x-ray diffraction and proton NMR study

resolves10.1021/ic970502m

Investigation of Aquo and Chloro Complexes of UO22+, NpO2+, Np4+, and Pu3+ by X-ray Absorption Fine Structure Spectroscopy

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XAFS spectroscopic study of uranyl coordination in solids and aqueous solution

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Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation

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Do Perchlorate and Triflate Anions Bind to the Uranyl Cation in an Acidic Aqueous Medium? A Combined EXAFS and Quantum Mechanical Investigation

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Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution

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

resolves10.1007/s00216-005-3322-1

Determination of actinide speciation in solution using high-energy X-ray scattering

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Transport processes of actinides in electrolyte solutions

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Some thermodynamic data concerning the dioxouranium(VI) ion and its compounds and reactions

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The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data

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

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The Water‐Exchange Mechanism of the [UO2(OH2)5]2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation

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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. Rotzinger Chem. Eur. J., 2007, 13, 800]

resolves10.1002/chem.200700794

Reply to the 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. Rotzinger, Chem. Eur. J. 2007, 13, 800]

resolves10.1021/jp070433p

Hydration and Water-Exchange Mechanism of the UO22+ Ion Revisited: The Validity of the “n + 1” Model

resolves10.1021/ct700062x

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

resolves10.1007/s00214-009-0627-8

On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion

resolves10.1021/ic060156l

Mechanism of Water Exchange in Aqueous Uranyl(VI) Ion. A Density Functional Molecular Dynamics Study

resolves10.1557/opl.2012.181

Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics

The 1 reference without a DOI — listed, not checked

no DOI — not checkedLigand Substitution Processes

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