Self-Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

An Extended Hückel Theory. I. Hydrocarbons

1963 • 4,551 citations

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

1950 • 2,996 citations

A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.

1953 • 1,947 citations

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

The molecular orbital theory of chemical valency XVI. A theory of paired-electrons in polyatomic molecules

1953 • 434 citations

The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices

1959 • 389 citations

Orthogonalization Procedures and the Localization of Wannier Functions

1957 • 253 citations

Theory of Separated Electron Pairs

1958 • 232 citations

LCAO MO CALCULATIONS ON SATURATED HYDROCARBONS AND THEIR SUBSTITUTED DERIVATIVES

1955 • 166 citations

Hybridization and localization in the tight-binding approximation

1963 • 144 citations

A molecular orbital theory of hydrocarbons

1964 • 126 citations

The valence bond theory of molecular structure - I. Orbital theories and the valence-bond method

1954 • 124 citations

A quantum-mechanical study of the water molecule

1960 • 110 citations

The valence-bond theory of molecular structure - III. Cyclo butadiene and benzene

1955 • 105 citations

The density matrix in may-electron quantum mechanics III. Generalized product functions for beryllium and four-electron ions

1963 • 103 citations

Generalized Antisymmetrized Product Wave Functions for Atoms and Molecules

1956 • 101 citations

Construction of Hybrid Orbitals

1960 • 93 citations

Construction of approximate best-hybrid orbitals

1961 • 69 citations

Hybridization in cyclopropane, cyclobutane and cubane

1964 • 64 citations

A Molecular Orbital Theory of Saturated Compounds. I. Ionization Potential and Bond Dissociation Energy

1960 • 53 citations

Charge displacement in substituted paraffins

1957 • 47 citations

Maximum-Overlap Directed-Hybrid Orbitals

1961 • 28 citations

``Bond-Orbital'' and ``Modified Electron-Pair'' Calculations on the Ammonia Molecule

1963 • 24 citations