Theoretical approach to fluorine substitution in X2NO and X2CN free radicals. Comparison between ab initio UHF and RHF + perturbation treatments

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Accuracy of AH_nequilibrium geometries by single determinant molecular orbital theory

1974 • 2,129 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Electron Spin Resonance Studies of Transient Alkyl Radicals

1963 • 1,250 citations

Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions

1973 • 1,200 citations

Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations

1971 • 450 citations

ESR Spectra and Structure of the Fluorinated Methyl Radicals

1965 • 308 citations

Molecular orbital theory of the electronic structure of organic compounds. VI. Geometries and energies of small hydrocarbons

1971 • 253 citations

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

1964 • 237 citations

Molecular orbital theory of the electron structure of organic compounds. XXIV. Geometries and energies of small boron compounds. Comparisons with carbocations

1975 • 200 citations

Paramagnetic Resonance of Alkyl Nitroxides

1966 • 118 citations

ESR Detection of the Cyanogen and Methylene Imino Free Radicals

1962 • 109 citations

Configurations électroniques incomplètes

1954 • 85 citations

Structure du radical nitroxyde tétraméthyl-2,2,6,6 piperidinol-4 oxyle-1

1968 • 75 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

Structure of fluoromethyl radicals. Conjugative and inductive effects

1978 • 55 citations

Second-Order Density Matrix for a Spin-Projected Single Determinant

1967 • 53 citations

Structure hyperfine due à l’azote dans les radicaux nitroxydes

1964 • 52 citations

Affinement de la structure du radical nitroxyde dimerisé: bicyclo[3,3,l]nonanone-3 aza-9 oxyle-9

1971 • 48 citations

An Electron Diffraction Investigation of the Molecular Structure of Di-t-butylnitroxide Free Radical in the Vapour Phase.

1966 • 47 citations

Nonempirical calculations on the conformation and hyperfine structure of the nitroxide and ketyl groups. Consequences of out-of-plane bending on hyperfine interactions

1975 • 46 citations

Trifluoramine Oxide

1966 • 46 citations

The crystal structure of the nitroxide free radical 2,2,5,5-tetramethyl-3-carbamidopyrroline-1-oxyl

1972 • 45 citations

Ab Initio Calculation of H2NO Geometry and Hyperfine Splittings

1970 • 44 citations

119. The electron spin resonance spectra of some hydroxylamine free radicals

1965 • 40 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

Structure cristalline du radical nitroxyde: subérate de di(tétraméthyl-2,2,6,6 pipéridinyl-4 oxyle-1)

1972 • 35 citations

A theoretical approach to substituent effects

1980 • 28 citations

Unstable intermediates. Part LXII. Electron spin resonance studies of hyperconjugation in the radicals H2CN and (CH3)3N+

1969 • 28 citations

Long-range electron paramagnetic resonance coupling constants in aliphatic semidiones. A theoretical treatment

1968 • 28 citations

AB initio MO LCAO UHF calculations of magnetic hyperfine interactions in π-radicals. Isotropic and anisotropic couplings of ·CH3, ·NH3+, ·C2H5 and ·N2H4+

1975 • 24 citations

Extended Hueckel theory calculation of electron paramagnetic resonance hyperfine coupling constants

1967 • 20 citations

Structure cristallographique du biradical tétraméthyl-2,2,5,5 aza-1 cyclopentanone-3 azine-3 oxyle

1972 • 18 citations

Ab initio UHF calculations. Part 4.—The radical ion NH+3

1970 • 17 citations

General Second-Order Perturbation Treatment of σ Spin Densities in Planar, Conjugated π Radicals

1967 • 17 citations

Caryophyllene rearrangement products. Part I. The crystal structure and absolute stereochemistry of caryophyllene ‘iodonitrosite’, a stable nitroxide radical

1968 • 16 citations

Molecular structure of bis(trifluoromethyl)nitroxyl: an electron diffraction study

1971 • 15 citations

Electron spin resonance spectrum of trifluoramine oxide(1-) ion. Hypervalent radical from first-row elements

1975 • 14 citations

Calculation of hyperfine coupling constants using second order double perturbation theory and the configuration interaction method

1979 • 13 citations

Ab initio MO LCAO UHF calculations of magnetic hyperfine interactions in σ radicals. Isotropic and anisotropic couplings of NO2 and CO2−

1974 • 12 citations

ESR study of the dihydronitroxide (H2NO) radical in a xenon matrix at low temperature

1981 • 12 citations

Theoretical studies of equilibrium geometries of AHn molecules

1978 • 12 citations

Configurations électroniques incomplètes

1955 • 12 citations

Configuration interaction methods for improving unrestricted Hartree-Fock spin densities

1979 • 6 citations

The electron spin resonance hyperfine coupling constants and the geometry of the cyclohexyl radical

1968 • 6 citations