Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(111) and Pd(111) surfaces

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

Natural Sciences, Chemistry, Physics +17

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

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

Natural Sciences, Chemistry, Physics +17

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

Natural Sciences, Physics, Computational Physics +14

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

Natural Sciences, Materials Science, Physics +17

<i>Ab initio</i>molecular dynamics for open-shell transition metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 8.2K citations

Natural Sciences, Chemistry, Physics +14