Density functional theory investigation of hyperfine coupling constants in peroxyl radicals

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1988 • 93,162 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1989 • 29,475 citations

Accurate and simple analytic representation of the electron-gas correlation energy

1992 • 23,635 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Free radicals in biology and medicine

1991 • 17,840 citations

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

1980 • 15,793 citations

A new mixing of Hartree–Fock and local density-functional theories

1993 • 15,285 citations

The influence of polarization functions on molecular orbital hydrogenation energies

1973 • 14,592 citations

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

1992 • 14,432 citations

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

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

1971 • 9,621 citations

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

1993 • 8,918 citations

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

1980 • 8,859 citations

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

1984 • 7,939 citations

Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F

1983 • 6,550 citations

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

1986 • 4,006 citations

Accuracy of AH_nequilibrium geometries by single determinant molecular orbital theory

1974 • 2,129 citations

NMR Basic principles and progress

1973 • 2,080 citations

Free Radicals in Biology

1976 • 1,879 citations

The isomers of silacyclopropane

1980 • 1,751 citations

Density Functional Methods in Chemistry

1991 • 1,608 citations

Oxy-Radicals and Related Species: Their Formation, Lifetimes, and Reactions

1986 • 958 citations

New algorithm for the optimization of geometries in local density functional theory

1990 • 639 citations

Magnetic atoms and molecules

1983 • 623 citations

The influence of self-consistency on nonlocal density functional calculations

1991 • 215 citations

Inclusion of Hartree–Fock exchange in density functional methods. Hyperfine structure of second row atoms and hydrides

1994 • 152 citations

Validation of self-consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals

1995 • 138 citations

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

1989 • 126 citations

The hyperfine structures of small radicals from density functional calculations

1994 • 125 citations

The spin polarization model for hyperfine coupling constants

1992 • 124 citations

Gaussian density functional calculations on the allyl and polyene radicals: C3H5 to C11H13

1991 • 102 citations

Ab initio studies of the structures of peroxides and peroxy radicals

1982 • 98 citations

A theoretical investigation of the structures and properties of peroxyl radicals

1990 • 90 citations

Calculation of spin densities in diatomic first-row hydrides

1989 • 87 citations

Structure, epr parameters, and reactivity of organic free radicals from a density functional approach

1995 • 86 citations

Benzophenone-photosensitized autoxidation of linoleate in solution and sodium dodecyl sulfate micelles

1987 • 80 citations

Theoretical investigation of chlorofluorocarbon degradation processes: structures and energetics of XC(0)0x intermediates (X = F, Cl)

1990 • 64 citations

A comparison of unrestricted Hartree–Fock- and restricted open-shell Hartree–Fock-based methods for determining the magnetic hyperfine parameters of NO (X 2Π)

1993 • 63 citations

Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals

1993 • 59 citations

Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals

1993 • 58 citations

The far-infrared Laser Magnetic Resonance spectrum of the 17OH radical: Determination of nuclear hyperfine parameters

1987 • 54 citations

An a b i n i t i o study of the magnetic hyperfine properties of F−2(2Σ+u)

1990 • 54 citations

Geometry and electronic structure of the hydroperoxyl radical

1971 • 54 citations

ESR Spectrum of FOO

1966 • 52 citations

The FO2 radical: a new success of density functional theory

1995 • 51 citations

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

1991 • 51 citations

Comparison of convetional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study

1996 • 48 citations

ESR Spectrum and Structure of O2F

1967 • 48 citations

A comparative study of the hyperfine structures of neutral nitrogen oxides: DFT vs CISD results

1994 • 44 citations

The infrared diode laser spectrum of the ν2 band of the FO2 radical

1984 • 44 citations

Ab initio studies of hydrocarbon peroxyl radicals

1986 • 40 citations

Calculation of hyperfine coupling constants of radicals by density-functional theory

1993 • 38 citations

Electron spin resonance spectrum of oxygen-17 enriched tert-alkylperoxy radicals

1970 • 37 citations

Structure and reactivity of peroxyl and sulphoxyl radicals from measurement of oxygen-17 hyperfine couplings: relationship with taft substituent parameters

1990 • 35 citations

A density functional theory study of the hyperfine structures of the atoms B to O and the species NH2 and NH+3

1994 • 34 citations

A density functional theory study of the free radicals NH₂, NF₂, NCl₂, PH₂, PF₂, and PCl₂

1994 • 33 citations

.sigma.-.pi. Polarization parameters for oxygen-17 in organic and inorganic .pi. radicals

1973 • 30 citations

Density functional calculations of Fermi contact hyperfine coupling parameters

1995 • 30 citations

Theoretical studies of the structure and thermochemistry of FO2 radical: Comparison of Mo/ller–Plesset perturbation, complete-active-space self-consistent-field, and quadratic configuration interaction methods

1992 • 29 citations

Density-functional-theory calculations of isotropic hyperfine coupling constants of radicals

1994 • 25 citations

Conformations and electronic properties of alkyl peroxides, alkylperoxy radicals and alkoxy radicals

1977 • 24 citations

Hyperfine Structures of the Series C2HnF5-n, n = 0-5: A Density Functional Theory Study

1995 • 19 citations

Theoretical study of the hyperfine parameters of OH

1991 • 18 citations

Electron Spin Resonance Spectrum of the tert-Butylperoxy Radical, B¹⁶O¹⁷O^•

1972 • 15 citations

Density functional theory calculations of isotropic hyperfine coupling constants of atoms and monohydrides

1995 • 14 citations

The electron spin resonance spectrum of (CH₃)₃¹³COO

1979 • 12 citations

Ab initio calculations of the 13C magnetic hyperfine parameters in C+2 using numerical and Gaussian basis set methods

1990 • 10 citations