Photoelectron spectra and molecular properties

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. IV. Calculations on Molecules Including the Elements Sodium through Chlorine

D. P. Santry, Gerald A. Segal · The Journal of Chemical Physics · 1967 · 516 citations

Natural Sciences, Chemistry, Physics +17

Overlap Integrals and Chemical Binding¹

Robert S. Mulliken · Journal of the American Chemical Society · 1950 · 276 citations

Natural Sciences, Chemistry, Analytical Chemistry +4

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

Microwave Spectrum, Dipole Moment, Structure, and Internal Rotation of Dimethyl Sulfide

Louis Pierce, Michirô Hayashi · The Journal of Chemical Physics · 1961 · 239 citations

Natural Sciences, Chemistry, Physics +17