All-valence-electron semiempirical self-consistent field calculations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Electron interaction in unsaturated hydrocarbons

1953 • 2,020 citations

Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

1966 • 1,906 citations

The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−

1952 • 1,468 citations

The Electronic Structure of the Vanadyl Ion

1962 • 1,411 citations

Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments

1967 • 1,039 citations

Approximate Self-Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine

1967 • 515 citations

Calculations of the Lower Excited Levels of Benzene

1938 • 498 citations

Use of the CNDO Method in Spectroscopy. II. Five-Membered Rings

1968 • 423 citations

Use of the CNDO Method in Spectroscopy. III. Monosubstituted Benzenes and Pyridines

1968 • 367 citations

Molecular orbital theory of the electronic structure of organic compounds. II. Spin densities in paramagnetic species

1968 • 353 citations

Semiempirical Molecular Orbitals for General Polyatomic Molecules. II. One-Electron Model Prediction of the H–O–H Angle

1965 • 176 citations

Ground states of .sigma.-bonded molecules. I. Semiempirical S.C.F. molecular orbital treatment of hydrocarbons

1967 • 133 citations

Semiempirical Molecular Orbital Calculations. I. The Electronic Structure of H₂O and H₂S

1966 • 126 citations

A Semiempirical Treatment of Molecular Structures. I. Electronegativity and Atomic Terms

1964 • 121 citations

Calculation of Infrared Intensities by the CNDO Method

1967 • 121 citations

Approximate self-consistent field molecular orbital calculations for valence shell electronic states

1967 • 81 citations

Ground states of .rho.-bonded molecules. II. Strain energies of cyclopropanes and cyclopropenes

1967 • 71 citations

CNDO Molecular-Orbital Theory of Molecular Spectra. I. The Virtual-Orbital Approximation to Excited States

1967 • 59 citations

Calculation of Equilibrium Bond Lengths by the CNDO Method

1967 • 50 citations

Semiempirical Molecular-Orbital Theory of Molecular Spectra. II. Approximate Open-Shell Theory

1967 • 48 citations

Application of Self-Consistent Molecular Orbital Methods to π-Electrons

1957 • 41 citations

Unimolecular Decomposition of Chemically Activated Propyl Radicals. Normal Intermolecular Secondary Kinetic Isotope Effect

1963 • 39 citations

Comments on “Lowest Ionization Potentials of Some Nitrogen Heterocyclics”

1969 • 35 citations

Semiempirical self-consistent field-molecular orbitals calculations, employing complete valence orbital basis sets, for methyl-substituted borazines and benzenes

1968 • 34 citations

All valency electron molecular orbital calculations

1967 • 30 citations

An INDO-molecular orbital study of vibronic effects in isotopically substituted methyl radicals

1968 • 23 citations

Ground States of Conjugated Molecules. VIII. Bridged Hydrocarbons and Hydrocarbon Ions¹

1966 • 20 citations