π‐Ionization Potentials of Alkylfulvenes, or the Limitations of Koopmans' Theorem

An Extended Hückel Theory. I. Hydrocarbons

Roald Hoffmann · The Journal of Chemical Physics · 1963 · 4.6K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap

John A. Pople, D. L. Beveridge, Paul A. Dobosh · The Journal of Chemical Physics · 1967 · 1.5K citations

Natural Sciences, Chemistry, Physics +13

Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation

Roald Hoffmann, William N. Lipscomb · The Journal of Chemical Physics · 1962 · 943 citations

Natural Sciences, Chemistry, Physics +14

Boron Hydrides: LCAO—MO and Resonance Studies

Roald Hoffmann, William N. Lipscomb · The Journal of Chemical Physics · 1962 · 468 citations

Natural Sciences, Chemistry, Computational Chemistry +12

Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 method

Michael J. S. Dewar, Edwin Haselbach · Journal of the American Chemical Society · 1970 · 361 citations

Natural Sciences, Chemistry, Analytical Chemistry +8