Effects of B, N, P and B/N, B/P pair into zigzag single-walled carbon nanotubes: A first-principle study

Helical microtubules of graphitic carbon

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.7K citations · Full text

Engineering, Theoretical Inorganic Chemistry, Dmol3 Approach +20

An all-electron numerical method for solving the local density functional for polyatomic molecules

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Numerical Analysis, Engineering, Ritz Variation Method +19

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Atomic structure and electronic properties of single-walled carbon nanotubes

Teri W. Odom, Jin-Lin Huang, Philip Kim et al. · Nature · 1998 · 2.5K citations

Materials Science, One-dimensional Material, Engineering +4