Approximateab initiocalculations on polyatomic molecules

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

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

1965 • 1,701 citations

Localized Atomic and Molecular Orbitals

1963 • 1,526 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

Extended Hückel Theory. IV. Carbonium Ions

1964 • 234 citations

High resolution NMR spectroscopy

2001 • 172 citations

LCAO MO CALCULATIONS ON SATURATED HYDROCARBONS AND THEIR SUBSTITUTED DERIVATIVES

1955 • 166 citations

Modern quantum chemistry : Istanbul lectures

1965 • 158 citations

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

1965 • 142 citations

A molecular orbital theory of hydrocarbons

1964 • 126 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

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

Self-Consistent Group Calculations on Polyatomic Molecules. II. Hybridization and Optimum Orbitals in Water

1965 • 43 citations

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

1963 • 24 citations

Triple Bond in N2 and CO

1967 • 15 citations