Hydrogen adsorption on graphene: a first principles 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

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

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 · 20.4K citations

Engineering, Mechanical Engineering, Computational Chemistry +22

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 9.1K citations

Numerical Analysis, Engineering, Mechanical Engineering +28

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

C. Hartwigsen, Stefan Goedecker, Jürg Hutter · Physical review. B, Condensed matter · 1998 · 4.3K citations · Full text