A density functional theory study of H2S decomposition on the (111) surfaces of model Pd-alloys

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

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

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

Numerical Analysis, Spectral Theory, Wave Vector +19

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 43.6K citations

Quantum Liquid, Liquid Metals, Engineering +15

Effect of Strain on the Reactivity of Metal Surfaces

Manos Mavrikakis, Bjørk Hammer, Jens K. Nørskov · Physical Review Letters · 1998 · 2.3K citations · Full text

Engineering, Severe Plastic Deformation, Strained Metal Surfaces +17