First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds

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

Electric Field Effect in Atomically Thin Carbon Films

Kostya S. Novoselov, A. K. Geǐm, Da Jiang et al. · Science · 2004 · 65.1K citations · Full text

<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

<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 · 22K citations

Engineering, Computational Chemistry, Chemistry +17

Self-interaction correction to density-functional approximations for many-electron systems

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.5K citations · Full text

Total Energy, Quantum Science, Self-interaction Correction +15