Density functional study of the chemisorption of C1, C2 and C3 intermediates in propane dissociation on Pt(111)

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

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Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

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Natural Sciences, Chemistry, Physics +17

<i>Ab initio</i>molecular dynamics for open-shell transition metals

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High-precision sampling for Brillouin-zone integration in metals

M. Methfessel, A. T. Paxton · Physical review. B, Condensed matter · 1989 · 7.7K citations

Natural Sciences, Materials Science, Physics +15

Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces

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Natural Sciences, Chemistry, Catalysis +16