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Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications
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book
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July 2011 |
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Parallel implementation of γ-point pseudopotential plane-wave DFT with exact exchange
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journal
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November 2010 |
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Citrate Enhanced Uranyl Adsorption on Goethite: An EXAFS Analysis
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journal
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December 2001 |
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Uranium co-precipitation with iron oxide minerals
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journal
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October 2002 |
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The structure of δ-UO3
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journal
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January 1988 |
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Sequestration of molybdate during transformation of 2-line ferrihydrite under alkaline conditions
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journal
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October 2016 |
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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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journal
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September 2010 |
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Ab initio theory and calculations of X-ray spectra
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journal
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July 2009 |
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Molecular characterization of uranium(VI) sorption complexes on iron(III)-rich acid mine water colloids
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journal
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November 2006 |
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Surface complexation of U(VI) on goethite (α-FeOOH)
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journal
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January 2008 |
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First-principles study of the structural and isotopic properties of Al- and OH-bearing hematite
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journal
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July 2010 |
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Ab initio study of structurally bound water at cation vacancy sites in Fe- and Al-oxyhydroxide materials
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journal
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August 2013 |
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Competing retention pathways of uranium upon reaction with Fe(II)
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journal
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October 2014 |
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Iron oxide formation from FeCl2 solutions in the presence of uranyl (UO22+) cations and carbonate rich media
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journal
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June 2015 |
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Partitioning of uranyl between ferrihydrite and humic substances at acidic and circum-neutral pH
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journal
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October 2017 |
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Effect of Mo and V on the Hydrothermal Crystallization of Hematite from Ferrihydrite: An in Situ Energy Dispersive X-ray Diffraction and X-ray Absorption Spectroscopy Study
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journal
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August 2015 |
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Uranium Redox Transformations after U(VI) Coprecipitation with Magnetite Nanoparticles
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journal
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February 2017 |
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Trace Uranium Partitioning in a Multiphase Nano-FeOOH System
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journal
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April 2017 |
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Uranium(V) Incorporation Mechanisms and Stability in Fe(II)/Fe(III) (oxyhydr)Oxides
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journal
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September 2017 |
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Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals
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journal
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November 2016 |
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Effect of Amorphous Fe(III) Oxide Transformation on the Fe(II)-Mediated Reduction of U(VI)
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journal
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February 2011 |
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Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides
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journal
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April 2011 |
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Reduction of U(VI) Incorporated in the Structure of Hematite
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journal
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August 2012 |
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Structural Incorporation of As 5+ into Hematite
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journal
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August 2013 |
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Incorporation of Uranium into Hematite during Crystallization from Ferrihydrite
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journal
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March 2014 |
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Reduction of U(VI) by Fe(II) during the Fe(II)-Accelerated Transformation of Ferrihydrite
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journal
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July 2014 |
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Stability of Uranium Incorporated into Fe (Hydr)oxides under Fluctuating Redox Conditions
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journal
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June 2009 |
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Incorporation of Oxidized Uranium into Fe (Hydr)oxides during Fe(II) Catalyzed Remineralization
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journal
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October 2009 |
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Spectroscopic Confirmation of Uranium(VI)−Carbonato Adsorption Complexes on Hematite
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journal
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July 1999 |
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(UO 2 ) 2 [UO 4 (trz) 2 ](OH) 2 : A U(VI) Coordination Intermediate between a Tetraoxido Core and a Uranyl Ion with Cation–Cation Interactions
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journal
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June 2012 |
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Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
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journal
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August 2012 |
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Enrichment and Encapsulation of Uranium with Iron Nanoparticle
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journal
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February 2015 |
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Electronic Structure and Bonding in Actinyl Ions and their Analogs
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journal
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May 2007 |
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Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods
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journal
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November 2012 |
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Electrodeposition of α-Fe 2 O 3 Doped with Mo or Cr as Photoanodes for Photocatalytic Water Splitting
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journal
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September 2008 |
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Influence of Feature Size, Film Thickness, and Silicon Doping on the Performance of Nanostructured Hematite Photoanodes for Solar Water Splitting
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journal
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December 2008 |
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Parameter-free calculations of X-ray spectra with FEFF9
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journal
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January 2010 |
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Equatorial and apical solvent shells of the UO22+ ion
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journal
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March 2008 |
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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journal
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April 1999 |
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The effect of symmetry on the U L 3 NEXAFS of octahedral coordinated uranium( vi )
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journal
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March 2017 |
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Generalized norm-conserving pseudopotentials
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journal
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August 1989 |
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Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalization
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journal
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April 1991 |
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Adiabaticity in first-principles molecular dynamics
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journal
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April 1992 |
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First-principles calculation of the structure and magnetic phases of hematite
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journal
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April 2004 |
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Structure, magnetism, and conductivity in epitaxial Ti -doped α − Fe 2 O 3 hematite: Experiment and density functional theory calculations
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journal
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March 2007 |
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Unified Approach for Molecular Dynamics and Density-Functional Theory
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journal
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November 1985 |
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Comparison of bonding and charge density in δ − U O 3 , γ − U O 3 , and L a 6 U O 12
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journal
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November 2017 |
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Theoretical approaches to x-ray absorption fine structure
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journal
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July 2000 |
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VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
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journal
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October 2011 |
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The hydrogen-atom locations in the α and β forms of uranyl hydroxide
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journal
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October 1971 |
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ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
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journal
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June 2005 |
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Uranium fate during crystallization of magnetite from ferrihydrite in conditions relevant to the disposal of radioactive waste
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journal
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November 2015 |
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Continuous Cauchy wavelet transform analyses of EXAFS spectra: A qualitative approach
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journal
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April 2003 |
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A refined monoclinic structure for a variety of "hydrohematite"
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journal
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February 2015 |
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Structural incorporation of W 6+ into hematite and goethite: A combined study of natural and synthetic iron oxides developed from precursor ferrihydrite and the preservation of ancient fluid compositions in hematite
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journal
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December 2016 |
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Nanopores in hematite ( -Fe2O3) nanocrystals observed by electron tomography
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journal
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December 2012 |