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The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...
American Association for the Advancement of Science2016
Proton exchange membrane water electrolysis (PEMWE) is a promising technology for electricity-to-fuel conversion which allows for direct production of hydrogen from water. One of the key problems limiting widespread implementation of PEMWE into energy syst ...
We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with a bandgap in the visible part of the solar spectrum. The cal ...
The bulk electronic structure, surface composition, conductivity, and electrochemical activity toward the oxygen evolution reaction for the La1-xSrxCoO3 perovskite series (with x = 0, 0.2, 0.4, 0.6, 0.8, 1) are investigated experimentally and theoretically ...