Boosting electrocatalytic oxygen evolution by synergistically coupling layered double hydroxide with MXene

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

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

Numerical Analysis, Engineering, Computational Chemistry +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations

Optical Materials, Engineering, Acoustic Metamaterial +18

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

Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.3K citations

Metal Ions, Engineering, Structural Stability +20