Nanotube nanoscience: A molecular-dynamics study

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

Helical microtubules of graphitic carbon

Sumio Iijima · Nature · 1991 · 42.5K citations

Materials Science, Engineering, Carbon-based Material +4

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 22.7K citations

Engineering, Molecular Thermodynamics, Physics +13

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

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.3K citations · Full text

Engineering, Canonical Distribution, Rigorous Canonical Distribution +18