Concepedia

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces

Colin F. Dickens, Joseph H. Montoya, Ambarish Kulkarni, Michal Bajdich, Jens K. Nørskov

Surface Science · 2018 · 239 citations · 39 references

Open access

Concepts

Natural SciencesChemistryMaterials SciencePhysical ChemistrySurface ChemistrySurface ScienceMetal OxidesMolecular Orbital TheorySurface Chemistry Of SolidsSurface OxidationSurface PhysicsSurface ReactivityElectronic Structure DeterminationElectronic Structure EffectsElectronic Structure TheoryOxide Electronic StructureOxygen ReactivitySurface Oxidation MechanismsSurface Oxidation States

References

39

Matplotlib: A 2D Graphics Environment

John D. Hunter · Computing in Science & Engineering · 2007 · 39.6K citations

Computing, Computer Science, Visualization +17

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

Natural Sciences, Materials Science, Physics +17

<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2011 · 25.2K citations

Computing, Visualization, Crystal Structure +10

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles

Jin Suntivich, Kevin J. May, Hubert A. Gasteiger et al. · Science · 2011 · 5.3K citations

Natural Sciences, Chemistry, Materials Science +17