A possible superhard orthorhombic carbon

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

Helical microtubules of graphitic carbon

Sumio Iijima · Nature · 1991 · 42.8K citations

Natural Sciences, Biochemistry, Biophysics +5

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

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.8K citations · Full text

Natural Sciences, Physics, Quantum Mechanics +16

C60: Buckminsterfullerene

Harold W. Kroto, J. R. Heath, Sean C. O’Brien et al. · Nature · 1985 · 15.9K citations