Calculation of molecular one-electron properties using coupled Hartree-Fock methods

Dynamical Theory of Crystal Lattices

1955 • 10,405 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Infrared and Raman Spectra of Polyatomic Molecules.

1946 • 3,247 citations

The structure and properties of water

1970 • 2,973 citations

Théorie quantique des courants interatomiques dans les combinaisons aromatiques

1937 • 2,364 citations

High-resolution Nuclear Magnetic Resonance

1960 • 1,643 citations

Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility

1972 • 1,175 citations

Atomic polarizabilities and shielding factors

1962 • 866 citations

The electronic structure of conjugated systems I. General theory

1947 • 643 citations

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

1968 • 626 citations

Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

1963 • 502 citations

High Resolution NMR

1974 • 383 citations

The electronic structure of conjugated systems II. Unsaturated hydrocarbons and their hetero-derivatives

1947 • 330 citations

Perturbed Hartree–Fock Theory. I. Diagrammatic Double-Perturbation Analysis

1969 • 289 citations

Gaussian-Expansion Methods for Molecular Integrals

1966 • 230 citations

Self-Consistent Perturbation Theory of Nuclear Spin-Coupling Constants: Application to Couplings Involving Carbon and Fluorine

1971 • 208 citations

Polarizability Anisotropy of Hydrogen Fluoride

1972 • 174 citations

Magnetic Properties of Polyatomic Molecules. I. Magnetic Susceptibility of H2O, NH3, CH4, H2O2

1968 • 148 citations

The Chemical Shift and Other Second-Order Magnetic and Electric Properties of Small Molecules

1966 • 137 citations

Perturbed Hartree—Fock Calculations. III. Polarizability and Magnetic Properties of the HF Molecule

1964 • 131 citations

Perturbed Hartree—Fock Calculations. II. Further Results for Diatomic Lithium Hydride

1964 • 130 citations

Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane

1972 • 123 citations

Electric and Magnetic Properties of the Hydrogen Molecule

1959 • 95 citations

Hartree-Fock Equations with a Perturbing Field

1960 • 91 citations

Molecular Beams

1956 • 87 citations

Sum Rules for Variational Wavefunctions

1969 • 84 citations

Magnetic Properties of Polyatomic Molecules. II. Proton Magnetic Shielding Constants in H₂O, NH₃, CH₄, and CH₃F

1970 • 82 citations

Gauge Invariance of the Hartree-Fock Approximation

1965 • 80 citations

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. II. Applications to Limited Basis-Set SCF–MO Wavefunctions

1968 • 79 citations

Molecular Integrals

1967 • 72 citations

Magnetic Properties of the BH Molecule

1966 • 67 citations

Perturbed Hartree—Fock Calculations. V. Magnetic Properties of the BH Molecule

1965 • 66 citations

Magnetic Properties of AlH and N2 from Coupled Hartree–Fock Theory

1971 • 63 citations

Perturbation theory for the self-consistent field

1941 • 61 citations

Perturbed Hartree—Fock Calculations. IV. Second-Order Properties of the Fluorine Molecule

1964 • 59 citations

High resolution NMR spectroscopy

2001 • 48 citations

Calculation of molecular one-electron properties using coupled Hartree-Fock methods

1973 • 47 citations

Gaussian expansion method for molecular integrals of molecular properties

1971 • 39 citations

Molecular orbital perturbation theory II. Charge displacement and stabilization in conjugated molecules

1955 • 28 citations

Calculation of dipole hyperpolarizabilities of H2O, NH3, CH4 and CH3F

1968 • 26 citations

Valency electron molecular orbital calculations

1971 • 18 citations

Calculation of harmonic force constants from Hartree-Fock-Roothaan wavefunctions

1971 • 17 citations

Electric and magnetic properties of LiH molecule according to Hartree-Fock perturbation theory

1970 • 17 citations

Approximate variation-perturbation calculations of the second-order molecular properties

1971 • 15 citations

Analyticalab initiocomputation of force constants and dipole moment derivatives: LiH, Li₂and BH

1972 • 14 citations

Molecular orbital perturbation theory II. Charge displacement and stabilization in conjugated molecules

1955 • 14 citations

Perturbation improvement of SCF orbitals

1973 • 11 citations