Ab initio calculations on large molecules using molecular fragments. Preliminary investigations

New Developments in Molecular Orbital Theory

1951 • 5,347 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

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

1950 • 1,204 citations

The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials

1951 • 565 citations

Molecular Schrödinger Equation. VIII. A New Method for the Evaluation of Multidimensional Integrals

1967 • 397 citations

Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example

1967 • 337 citations

Direct Observation of the Infrared Torsional Spectrum of C2H6, CH3CD3, and C2D6

1968 • 265 citations

Study of the Electronic Structure of Molecules. II. Wavefunctions for the NH3+HCl→NH4Cl Reaction

1967 • 234 citations

Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine

1967 • 146 citations

Study of the Electronic Structure of Molecules. III. Pyrrole Ground-State Wavefunction

1967 • 145 citations

Geometry of Molecules. I. Wavefunctions for Some Six- and Eight-Electron Polyhydrides

1966 • 116 citations

On the Calculation of Multicenter Two-Electron Repulsion Integrals Involving Slater Functions

1964 • 113 citations

A Floating spherical Gaussian orbital model of molecular structure. III. First-row atom hydrides

1968 • 109 citations

Floating Spherical Gaussian Orbital Model of Molecular Structure. II. One- and Two-Electron-Pair Systems

1967 • 108 citations

Extended Hückel Theory and the Shape of Molecules

1967 • 100 citations

Floating spherical Gaussian orbital model of molecular structure. IV. Hydrocarbons

1968 • 97 citations

Geometry of Molecules. III. F2O, Li2O, FOH, LiOH

1966 • 94 citations

Study of the Electronic Structure of Molecules. V. All-Electron SCF Wavefunction for the Ground State of Pyrazine

1967 • 83 citations

Study of the Electronic Structure of Molecules. VI. Charge-Transfer Mechanism for the NH3+HCl⇆NH4Cl Reaction

1967 • 75 citations

Electronic structure in aromatic compounds

1968 • 73 citations

Molecular Schrödinger Equation. II. Monte Carlo Evaluation of Integrals

1964 • 62 citations

Analytical Evaluation of Multicenter Integrals of r12− 1 with Slater-Type Atomic Orbitals. I. (1-2)-Type Three-Center Integrals

1968 • 45 citations

A simple floating localized orbital model of molecular structure

1967 • 45 citations

Study of the Electronic Structure of Molecules. VIII. All-Electron SCF Wavefunctions for Pyridine Positive Ion, 2A2

1967 • 44 citations

Analytical Evaluation of Multicenter Integrals of r12−1 with Slater-Type Atomic Orbitals. III. (2–2)-Type Three-Center Integrals

1968 • 38 citations

Analytical Evaluation of Multicenter Integrals of r12−1 with Slater-Type Atomic Orbitals. II. (2–2)-Type Three-Center Integrals

1968 • 31 citations

Das <scp>SCF</scp>–<scp>MO</scp>–<scp>P</scp>(<scp>LCGO</scp>)‐Verfahren und seine Varianten

1968 • 16 citations