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

Density-functional thermochemistry. III. The role of exact exchange

1993 • 95,597 citations

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 spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

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

1986 • 17,918 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

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

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

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

Quadratic configuration interaction. A general technique for determining electron correlation energies

1987 • 4,421 citations

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

1986 • 4,006 citations

Note on Exchange Phenomena in the Thomas Atom

1930 • 3,092 citations

Approximate density functional theory as a practical tool in molecular energetics and dynamics

1991 • 2,323 citations

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1990 • 1,918 citations

The performance of a family of density functional methods

1993 • 1,882 citations

Electron Spin Resonance Studies of Transient Alkyl Radicals

1963 • 1,250 citations

Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies

1992 • 935 citations

Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods

1990 • 862 citations

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1991 • 724 citations

Magnetic atoms and molecules

1983 • 623 citations

Magnetic Hyperfine Structure in Diatomic Molecules

1952 • 561 citations

A semi‐empirical <scp>MO</scp> theory for ionization potentials and electron affinities

1977 • 546 citations

An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen

1988 • 530 citations

A standard grid for density functional calculations

1993 • 487 citations

The ACES II program system

1992 • 417 citations

Studies in Configuration Interaction: The First-Row Diatomic Hydrides

1969 • 395 citations

A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction

1994 • 347 citations

On the surface energy of a bounded electron gas

1974 • 318 citations

Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T)

1992 • 316 citations

Spin contamination in density functional theory

1993 • 295 citations

Electron spin resonance spectra of some isotopically substituted hydrocarbon radicals

1967 • 290 citations

Restricted Møller—Plesset theory for open-shell molecules

1991 • 271 citations

Theory of Hyperfine Interactions in Metals

1990 • 246 citations

Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives

1993 • 192 citations

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

1984 • 171 citations

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

1994 • 152 citations

A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO

1993 • 138 citations

Density functional transition states of organic and organometallic reactions

1994 • 133 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

Spin density of radicals by finite field many-body methods

1985 • 118 citations

Density functional description of transition structures using nonlocal corrections. Silylene insertion reactions into the hydrogen molecule

1993 • 114 citations

A theoretical study of hyperfine coupling constants

1994 • 109 citations

Analysis of the structures, infrared spectra, and Raman spectra for methyl, ethyl, isopropyl, and tert-butyl radicals

1991 • 94 citations

A general purpose exchange-correlation energy functional

1993 • 92 citations

Calculation of spin densities in diatomic first-row hydrides

1989 • 87 citations

Density functional theory applied to proton-transfer systems. A numerical test

1993 • 86 citations

Inclusion of Hartree-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O, and F atoms

1994 • 86 citations

Theoretical study of direct and water-assisted isomerization of formaldehyde radical cation. A comparison between density functional and post-Hartree-Fock approaches

1994 • 83 citations

Density functional calculations of isotropic hyperfine coupling constants of radical cations

1993 • 80 citations

Spectroscopic properties of the methyl radical calculated from UHF SCEP wavefunctions

1983 • 75 citations

An ESR investigation of the formaldehyde cation radicals (H2 12CO+ and H2 13CO+) in neon matrices at 4 K

1984 • 69 citations

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

1986 • 68 citations

Kohn-Sham calculations on open-shell diatomic molecules

1993 • 67 citations

High-resolution laser spectroscopy on the A³Π ← X³Σ⁻ transition of NH

1984 • 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

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

Methyl Radical in Irradiated Single Crystals of Sodium Acetate Trihydrate

1967 • 60 citations

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

1993 • 59 citations

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

1989 • 58 citations

Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals

1993 • 58 citations

The hyperfine coupling constants of theX³∑^-states of NH

1989 • 53 citations

Intramolecular motions and molecular structure of the CH3 radical

1982 • 51 citations

The energy difference between formaldehyde and hydroxymethylene radical cations: failure of unrestricted (UMP2) and restricted (RMP2) Møller—Plesset procedures

1992 • 41 citations

Density functional theory: An effective theoretical tool for the study of σ radicals

1994 • 39 citations

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

1993 • 38 citations

Theoretical approach to the structure and hyperfine coupling constants of nonrigid radicals: the case of dihydronitrosyl radical

1993 • 37 citations

Diazasilene (SiNN): a comparative study of electron density distributions derived from Hartree-Fock, second-order Moller-Plesset perturbation theory, and density functional methods

1994 • 36 citations

A b i n i t i o calculation of the hyperfine coupling constants in B2

1989 • 36 citations

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

1989 • 35 citations

Calculation of isotropic hyperfine coupling constants by the symmetry adapted cluster expansion configuration interaction theory

1988 • 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

Inhibited Dissolution of {100} Surfaces of Single Crystals of Lithium Fluoride

1965 • 32 citations

Dissociation of hydrogen and nitrogen molecules studied using density functional theory

1993 • 31 citations

Role of Hartree-Fock exchange in density functional theory

1994 • 28 citations

Ab initio quadratic configuration interaction calculation of the isotropic hyperfine coupling constants in the ethyl radical

1991 • 26 citations

Vibro-rotational analysis of Si2C from an ab initio potential energy surface. A comparison between perturbative and variational methods

1992 • 25 citations

Ab initio configuration interaction study of the structure and magnetic properties of radicals and radical ions derived from group 13–15 trihydrides

1987 • 25 citations

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

1971 • 25 citations

Rotational hyperfine spectrum of the NH radical around 1 THz

1982 • 23 citations

Theoretical investigation of the EPR spectrum of the cyclopropyl radical

1993 • 23 citations

Ab initio study of the structure and reactivity of H2CO.cntdot.H2O.bul.+ and related radical cations

1993 • 22 citations

Electron spin resonance studies on the fluorovinyl radical. Identification and electronic structure

1982 • 18 citations

Calculation of hyperfine coupling constants of the ground state X 3Σ− of NH and B2

1993 • 16 citations

Fluorine atom addition to acetylene and ethylene in cancrinite: electron paramagnetic resonance of .cntdot.CHCHF and .cntdot.CH2CH2F at 77 K

1983 • 12 citations

Single-Excitation Configuration Interaction Calculations of Hyperfine Coupling Constants of Small π and σ Radicals

1992 • 12 citations

Dependence of isotropic hyperfine coupling in the fluoromethyl radical series on inversion angle

1991 • 12 citations

Structural and energetic characteristics of electron deficient M2H6 compounds from a density functional approach

1994 • 11 citations

Geometry optimization and computation of the electronic structure of benzene-vanadium ((C6H6)V2) molecules by the local-density-functional LCAO method

1992 • 5 citations

Ground-state geometry, electronic structure, and bonding of the titanium-vanadium and vanadium-nickel dimers by local-spin-density LCAO techniques

1992 • 5 citations

Theoretical study of direct and water-assisted isomerization of formaldehyde radical cation. A comparison between density functional and post-Hartree—Fock approaches (Chem. Phys. Letters 224 (1994) 432)

1994 • 3 citations

Deleted Work

1955 • 0 citations