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Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
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journal
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July 2013 |
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First-principles DFT modeling of nuclear fuel materials
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journal
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April 2012 |
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Surface Interaction of PuO2, UO2+x and UO3 with Water Ice
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journal
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July 2013 |
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Temperature Dependence of the Surface Energy of the Low Index Planes of UO2 and ThO2
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journal
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April 2016 |
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Distorted surface oxygen structure on UO2(100)
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journal
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May 1981 |
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Reexamination of the fundamental interactions of water with uranium
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journal
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October 1999 |
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Modification of UO2 crystal morphologies through hydroxylation
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journal
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September 2001 |
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An STM study of the UO2(001) surface
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journal
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April 1999 |
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Reactions of plutonium dioxide with water and hydrogen–oxygen mixtures: Mechanisms for corrosion of uranium and plutonium
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journal
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January 2001 |
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Adsorption of water on plutonium dioxide
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journal
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May 1997 |
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Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures
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journal
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January 2009 |
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Polaron modulation mechanism of H2O and CO2 adsorption on PuO2(111) surface
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journal
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June 2020 |
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The reactions of water vapour on the surfaces of stoichiometric and reduced uranium dioxide: A high resolution XPS study
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journal
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February 2007 |
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A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces
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journal
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April 2013 |
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Adsorption of water on UO2 (111) surface: Density functional theory calculations
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journal
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August 2014 |
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Density-functional theory investigation of oxidative corrosion of UO2
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journal
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May 2012 |
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Structures of UO2 and PuO2 surfaces with hydroxide coverage
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journal
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September 2005 |
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The reaction of water on polycrystalline UO2: Pathways to surface and bulk oxidation
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journal
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June 2005 |
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Corrosion of UO2 and ThO2: A quantum-mechanical investigation
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journal
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April 2008 |
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An atomistic modelling of the porosity impact on UO2 matrix macroscopic properties
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journal
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August 2011 |
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Molecular dynamics simulation of UO2 nanocrystals surface
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journal
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February 2012 |
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First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity
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journal
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July 2012 |
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First-principles study of water adsorption and dissociation on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces
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journal
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November 2014 |
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A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide
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journal
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May 2016 |
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Electronic structure of bulk AnO 2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO 2 and PuO 2 from hybrid density functional theory within the periodic electrostatic embedded cluster method
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journal
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December 2016 |
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Surface reactions of uranium oxide powder, thin films and single crystals
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journal
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March 2010 |
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Water reactions over stoichiometric and reduced UO2(111) single crystal surfaces
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journal
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August 2004 |
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Hydroxylation-induced surface stability of AnO2 (An=U, Np, Pu) from first-principles
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journal
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February 2013 |
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Tight-Binding Modeling of Uranium in an Aqueous Environment
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journal
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April 2020 |
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Water Adsorption on AnO 2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study
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journal
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January 2017 |
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Dissociation Mechanism of Water Molecules on the PuO 2 (110) Surface: An Ab Initio Molecular Dynamics Study
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journal
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December 2017 |
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Oxygen Vacancy Formation and Water Adsorption on Reduced AnO 2 {111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study
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journal
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March 2018 |
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Computational Study of the Bulk and Surface Properties of Minor Actinide Dioxides MAnO 2 (MAn = Np, Am, and Cm); Water Adsorption on Stoichiometric and Reduced {111}, {110}, and {100} Surfaces
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journal
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June 2019 |
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Excess Electrons on Reduced AnO 2 (111) Surfaces (An = Th, U, Pu) and Their Impacts on Catalytic Water Splitting
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journal
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October 2019 |
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Radiation Induced Spent Nuclear Fuel Dissolution under Deep Repository Conditions
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journal
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October 2007 |
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Oxygen Vacancy-Assisted Coupling and Enolization of Acetaldehyde on CeO 2 (111)
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journal
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October 2012 |
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Adsorption and Reaction of SO 2 with a Polycrystalline UO 2 Film: Promotion of S−O Bond Cleavage by Creation of O-Defects and Na or Ca Coadsorption
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journal
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November 2005 |
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Probing Surface Oxidation of Reduced Uranium Dioxide Thin Film Using Synchrotron Radiation
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journal
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June 2007 |
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Ab Initio Atomistic Thermodynamics of Water Reacting with Uranium Dioxide Surfaces
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journal
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April 2014 |
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First-Principles Study of Water Reaction and H 2 Formation on UO 2 (111) and (110) Single Crystal Surfaces
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journal
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September 2014 |
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Actinide Dioxides in Water: Interactions at the Interface
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journal
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November 2011 |
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Occupation matrix control of d- and f-electron localisations using DFT + U
|
journal
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January 2014 |
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Ligand induced shape transformation of thorium dioxide nanocrystals
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journal
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January 2018 |
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The energetics of carbonated PuO 2 surfaces affects nanoparticle morphology: a DFT+ U study
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journal
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January 2020 |
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Environmental behaviors of spent nuclear fuel and canister materials
|
journal
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January 2011 |
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On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide
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journal
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January 2013 |
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The structure and properties of fluorite crystal surfaces
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journal
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July 1980 |
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First-principles study of defects and phase transition in UO 2
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journal
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October 2009 |
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Bulk, surface and point defect properties in UO 2 from a tight-binding variable-charge model
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journal
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February 2013 |
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Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima
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journal
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July 2013 |
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Band theory and Mott insulators: Hubbard U instead of Stoner I
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journal
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July 1991 |
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Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
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journal
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January 2005 |
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Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory
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journal
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July 2007 |
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Structural, thermodynamic, and electronic properties of plutonium oxides from first principles
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journal
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August 2008 |
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Cooperativity among defect sites in A O 2 + x and A 4 O 9 ( A = U , Np , Pu ) : Density functional calculations
|
journal
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January 2009 |
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Multiple configurations of the two excess 4 f electrons on defective CeO 2 ( 111 ) : Origin and implications
|
journal
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May 2009 |
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DFT + U calculations of the ground state and metastable states of uranium dioxide
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journal
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June 2009 |
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Stability of oxygen point defects in UO 2 by first-principles DFT + U calculations: Occupation matrix control and Jahn-Teller distortion
|
journal
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July 2010 |
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Method for locating low-energy solutions within DFT + U
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journal
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November 2010 |
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First-principles calculation and experimental study of oxygen diffusion in uranium dioxide
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journal
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January 2011 |
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Thermodynamic stability of PuO 2 surfaces: Influence of electronic correlations
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journal
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November 2011 |
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Thermodynamic stability of the UO 2 surfaces: Interplay between over-stoichiometry and polarity compensation
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journal
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March 2016 |
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Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO 2 ( 111 )
|
journal
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January 2009 |
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Calculation of Cohesive and Surface Energies of Thorium and Uranium Dioxides
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journal
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January 1963 |
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Multiple water layers on AnO 2 {111}, {110}, and {100} surfaces (An = U, Pu): A computational study
|
journal
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July 2018 |
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Reaction of Plutonium Dioxide with Water: Formation and Properties of PuO2+x
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journal
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January 2000 |
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Interaction of PuO 2 thin films with water
|
journal
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November 2010 |