Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

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

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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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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

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