The spin polarization model for hyperfine coupling constants

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

1972 • 14,428 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

On the eigenfunctions of many‐particle systems in quantum mechanics

1957 • 1,927 citations

Electron Spin Resonance Studies of Transient Alkyl Radicals

1963 • 1,250 citations

Theoretical Interpretation of Carbon-13 Hyperfine Interactions in Electron Spin Resonance Spectra

1961 • 555 citations

A progress report on the status of the COLUMBUSMRCI program system

1988 • 357 citations

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

1968 • 353 citations

Electron spin resonance spectra of some isotopically substituted hydrocarbon radicals

1967 • 290 citations

Unrestricted Hartree—Fock Calculations. I. An Improved Method of Computing Spin Properties

1964 • 237 citations

Spin Density Matrices for Paramagnetic Molecules

1958 • 197 citations

Ab initio configuration interaction calculations of the hyperfine structure in small radicals

1984 • 171 citations

Natural Expansion of the First‐Order Density Matrix for a Spin‐Projected Single Determinant

1964 • 162 citations

Gaussian basis sets for calculation of spin densities in first-row atoms

1989 • 126 citations

Spin density of radicals by finite field many-body methods

1985 • 118 citations

Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions

1988 • 109 citations

Theoretical study of the properties of methyl radical

1983 • 90 citations

Difficulties inab initio CI calculations of the hyperfine structure of small radicals

1985 • 90 citations

Calculation of spin densities in diatomic first-row hydrides

1989 • 87 citations

A measurement of the lambda-type doubling spectrum of the CH radical by microwave-optical double resonance: further characterization of the A²Δ state

1984 • 82 citations

The Unrestricted Hartree-Fock Method

1961 • 81 citations

Cluster expansion of the wavefunction. Pseudo-orbital theory based on the SAC expansion and its application to the spin density of open-shell systems

1978 • 80 citations

Spectroscopic properties of the methyl radical calculated from UHF SCEP wavefunctions

1983 • 75 citations

Many-body calculations of hyperfine constants in diatomic molecules. II. First-row hydrides

1986 • 68 citations

Calculation of Fermi Contact Hyperfine Splitting for Small Atoms and Molecules

1969 • 66 citations

Theory of the Hyperfine Splittings of Pi-Electron Free Radicals. II. Nonempirical Calculations of Methyl Radical (Planar)

1970 • 66 citations

A b i n i t i o study of the vibrational dependence of hyperfine coupling constants in the methyl, silyl, and formaldehyde anion radicals

1980 • 64 citations

Methyl Radical in Irradiated Single Crystals of Sodium Acetate Trihydrate

1967 • 60 citations

Calculation of hyperfine splitting constants with Slater-type cusp basis by the symmetry adapted cluster-configuration interaction theory

1989 • 58 citations

A b i n i t i o calculation of spin densities in hydrocarbon radicals

1979 • 55 citations

Molecular orbital studies of hyperfine coupling constants in the H2CN and H(HO)CN radicals

1991 • 51 citations

The lambda-doubling spectrum of 13CH, studied by microwave optical double resonance

1986 • 50 citations

Cluster expansion of the wave function. Spin and electron correlations in doublet radicals studied by the symmetry adapted cluster and symmetry adapted cluster-configuration interaction theories

1983 • 49 citations

Carbon-13 hyperfine constants of allyl radical

1988 • 47 citations

Ab initio quadratic configuration interaction calculations of isotropic hyperfine coupling constants

1991 • 45 citations

g Factor and hyperfine coupling anisotropy in the electron spin resonance spectra of methyl-, ethyl-, and allyl- type radicals adsorbed on silica gel

1973 • 45 citations

An a b i n i t i o study of the structure and vibrational spectra of allyl and 1,4-pentadienyl radicals

1990 • 43 citations

INDO characterization of α-halogen interaction in planar radicals from irradiated 5-halouracils

1980 • 41 citations

Spin Contamination in Spin-Unrestricted INDO Molecular-Orbital Wavefunctions

1968 • 41 citations

On the orbital theories in the spin-correlation problems. II. Unrestricted and spin-extended Hartree-Fock theories

1973 • 37 citations

A b i n i t i o study of the electronic structure and hyperfine coupling in simple hydrocarbon radicals. I. Test of the calculation method on methyl and vinyl

1975 • 37 citations

Geometry of density matrices. III. Spin components

1979 • 35 citations

Spin densities of first-row atoms calculated from polarization wave functions with accurate numerical methods

1989 • 35 citations

Theoretical study of hyperfine coupling constants in ethyl radical

1991 • 30 citations

ESR Spectra of Methyl Radicals in γ-Irradiated Crystals of Sodium Acetate 3D2O

1971 • 25 citations

Comment on ab initio calculation of spin densities in hydrocarbon radicals

1983 • 23 citations

Conformation and Mobility of Radicals in Heterogeneous Systems ESR Spectra at 4K of Methyl, Ethyl, n-Propyl and Allyl Radicals Adsorbed on Silica Gel

1974 • 23 citations

Proton Fermi-contact coupling constants from local-density–functional theory: Application to the soliton in polyacetylene

1986 • 22 citations

Calculation of ESR coupling constants by means of the unrestricted Hartree-Fock method

1985 • 17 citations

Calculation of the hyperfine splitting constants for diatomic molecules using numerical wavefunctions

1987 • 17 citations

Spin dependent properties of perturbed wave functions: An analytic comparison of the exact, UHF, and spin-projected UHF states

1980 • 16 citations

A b i n i t i o extended Hartree–Fock calculations

1981 • 9 citations

Configuration interaction methods for improving unrestricted Hartree-Fock spin densities

1979 • 6 citations

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