First-principles study of heterostructures of MXene and nitrogen-doped graphene as anode materials for Li-ion batteries

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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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Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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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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A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

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