Resonance integrals in semi-empirical MO theories

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

Per‐Olov Löwdin · The Journal of Chemical Physics · 1950 · 3.2K citations

Natural Sciences, Chemistry, Physics +10

Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

John A. Pople, D. P. Santry, Gerald A. Segal · The Journal of Chemical Physics · 1965 · 1.7K citations

Natural Sciences, Chemistry, Physics +13

Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method

Richard C. Bingham, Michael J. S. Dewar, Donald H. Lo · Journal of the American Chemical Society · 1975 · 1.6K citations

Natural Sciences, Chemistry, Physics +10

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

Magic Formula, Structure of Bond Energies and Isovalent Hybridization

Robert S. Mulliken · The Journal of Physical Chemistry · 1952 · 262 citations

Natural Sciences, Chemistry, Computational Chemistry +7