Defying the oxidative-addition prerequisite in cross-coupling through artful single-atom catalysts

Generalized Gradient Approximation Made Simple

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Numerical Analysis, Engineering, Machine Learning +19

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

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations

Semiconductors, Engineering, Physics +9

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

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 53.8K citations

Engineering, Physics, Natural Sciences +11

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science · 2005 · 10K citations

Numerical Analysis, Electrical Engineering, Engineering +6