Engineering the electronic structure of single atom Ru sites via compressive strain boosts acidic water oxidation electrocatalysis

Generalized Gradient Approximation Made Simple

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

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From ultrasoft pseudopotentials to the projector augmented-wave method

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Special points for Brillouin-zone integrations

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<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

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