Ca-decorated borophene as potential candidates for hydrogen storage: A first-principle study

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

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

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

Stefan Grimme · Journal of Computational Chemistry · 2006 · 29.9K citations

Materials Science, New Density Functional, Chemical Engineering +14

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 25.5K citations

Numerical Analysis, Rational Damping, Engineering +13

Hydrogen-storage materials for mobile applications

L. Schlapbach, Andreas Züttel · Nature · 2001 · 8.5K citations · Full text

Materials Science, Energy Storage Materials, Hydrogen Energy Technology +6