DFT study of the water gas shift reaction on Ni(111), Ni(100) and Ni(110) surfaces

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

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Projector augmented-wave method

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Special points for Brillouin-zone integrations

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