Free energies of (Co, Fe, Ni, Zn)Fe2O4spinels and oxides in water at high temperatures and pressure from density functional theory: results for stoichiometric NiO and NiFe2O4surfaces

High Surface Reactivity and Water Adsorption on NiFe2O4 (111) Surfaces

(2013) Priyank V. Kumar et al.   Journal of Physical Chemistry C

Mixing and non-stoichiometry in Fe–Ni–Cr–Zn–O spinel compounds: density functional theory calculations

(2013) David A. Andersson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

Light water reactor fuel performance: Current status, challenges, and future high fidelity modeling

(2011) K. Edsinger et al.   JOM

Pressurized water reactor fuel crud and corrosion modeling

(2011) Jeff Deshon et al.   JOM

Thermodynamic modelling of nanomorphologies of hematite and goethite

(2011) Haibo Guo et al.   JOURNAL OF MATERIALS CHEMISTRY

Surface phase diagram of hematite pseudocubes in hydrous environments

(2011) Haibo Guo et al.   JOURNAL OF MATERIALS CHEMISTRY

Periodic DFT and HR-STEM Studies of Surface Structure and Morphology of Cobalt Spinel Nanocrystals. Retrieving 3D Shapes from 2D Images

(2011) Filip Zasada et al.   Journal of Physical Chemistry C

Surface Structure and Environment-Dependent Hydroxylation of the Nonpolar Hematite (100) from Density Functional Theory Modeling

(2011) Haibo Guo et al.   Journal of Physical Chemistry C

Electronic structure calculations forZnFe2O4

(2011) S. Soliman et al.   PHYSICAL REVIEW B

Modeling the iron oxides and oxyhydroxides for the prediction of environmentally sensitive phase transformations

(2011) Haibo Guo et al.   PHYSICAL REVIEW B

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Analyses of crud deposits on fuel rods in PWRs using Mössbauer spectroscopy

(2010) J.A. Sawicki   JOURNAL OF NUCLEAR MATERIALS

Chemical analysis of fuel crud obtained from Korean nuclear power plants

(2010) Jei-Won Yeon et al.   JOURNAL OF NUCLEAR MATERIALS

Continuous hydrothermal synthesis of nickel oxide nanoplates and their use as nanoinks for p-type channel material in a bottom-gate field-effect transistor

(2010) Seiichi Takami et al.   NANOTECHNOLOGY

Modelling heat transfer and dissolved species concentrations within PWR crud

(2010) Inam ul Haq et al.   NUCLEAR ENGINEERING AND DESIGN

Epitaxial strain effects in the spinel ferritesCoFe2O4andNiFe2O4from first principles

(2010) Daniel Fritsch et al.   PHYSICAL REVIEW B

Surface structure of magnetite (111) under hydrated conditions by crystal truncation rod diffraction

(2010) Sarah C. Petitto et al.   SURFACE SCIENCE

First-Principles Calculations of Complex Metal-Oxide Materials

(2010) Karin M. Rabe   Annual Review of Condensed Matter Physics

Hydrothermal Synthesis of Metal Oxide Nanoparticles in Supercritical Water

(2010) Hiromichi Hayashi et al.   Materials

Bulk and key surface structures of hematite, magnetite, and goethite: A density functional theory study

(2009) G. J. Martin et al.   AMERICAN MINERALOGIST

Bulk and surface properties of spinel Co3O4 by density functional calculations

(2009) Xiang-Lan Xu et al.   SURFACE SCIENCE

Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (111)

(2009) J. Ciston et al.   SURFACE SCIENCE

Surface structure and water adsorption onFe3O4(111): Spin-density functional theory and on-site Coulomb interactions

(2008) M. E. Grillo et al.   PHYSICAL REVIEW B

Long-range antiferromagnetic interactions inZnFe2O4andCdFe2O4: Density functional theory calculations

(2008) Ching Cheng   PHYSICAL REVIEW B

Silicate and carbonate mineral weathering in soil profiles developed on Pleistocene glacial drift (Michigan, USA): Mass balances based on soil water geochemistry

(2007) Lixin Jin et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Water Adsorption on a NiO(100) Surface:  A GGA+U Study

(2007) Na Yu et al.   Journal of Physical Chemistry C