Ab initio characterization of layered MoS2 as anode for sodium-ion batteries

Generalized Gradient Approximation Made Simple

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Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

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Projector augmented-wave method

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

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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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