Concepedia

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces

Sencer Selçuk, Annabella Selloni

Nature Materials · 2016 · 374 citations · 39 references

Concepts

Natural SciencesMaterials EngineeringMaterials ScienceInterface ScienceSurface ChemistrySurface ScienceSurface ChargeSurface EnergeticsSurface KineticsSurface OxidationSurface PhysicsSurface ReactionsAdsorbate - Surface InteractionsCharge Regulation At InterfacesInterfacial Reaction MechanismsOxidation-reduction InterfacesSurface Reaction DynamicsSurface Reaction Mechanisms

References

39

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

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

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.8K citations

Natural Sciences, Materials Science, Physics +17