Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

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

1988 • 93,162 citations

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Inhomogeneous Electron Gas

1964 • 48,242 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

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

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

1986 • 4,006 citations

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 • 3,562 citations

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

1991 • 3,385 citations

A multicenter numerical integration scheme for polyatomic molecules

1988 • 2,589 citations

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

1991 • 2,323 citations

Density functional calculations of molecular bond energies

1986 • 1,632 citations

Density Functional Methods in Chemistry

1991 • 1,608 citations

Gaussian-1 theory: A general procedure for prediction of molecular energies

1989 • 1,465 citations

The self-consistent field for molecules and solids

1974 • 1,056 citations

Exchange-correlation energy of a metallic surface: Wave-vector analysis

1977 • 1,000 citations

Correlation energy of an inhomogeneous electron gas: A coordinate-space model

1988 • 892 citations

Gaussian-1 theory of molecular energies for second-row compounds

1990 • 676 citations

Condensed Matter Theories

1991 • 381 citations

Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach

1989 • 357 citations

Adiabatic-connection approach to Kohn-Sham theory

1984 • 341 citations

On the large-gradient behavior of the density functional exchange energy

1986 • 329 citations

On the surface energy of a bounded electron gas

1974 • 318 citations

Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole

1991 • 285 citations

Correlation energies in the spin-density functional formalism

1980 • 254 citations

On the calculation of correlation energies in the spin-density functional formalism

1978 • 253 citations

The influence of self-consistency on nonlocal density functional calculations

1991 • 215 citations

Thermal stability and kinetic lability of the metal carbonyl bond. A theoretical study on M(CO)6 (M = chromium, molybdenum, tungsten), M(CO)5 (M = iron, ruthenium, osmium), and M(CO)4 (M = nickel, palladium, platinum)

1987 • 187 citations

Numerical solution of Poisson’s equation in polyatomic molecules

1988 • 164 citations

Nonlocal Wigner-like correlation-energy density functional through coordinate scaling

1990 • 148 citations

Numerical solution of Schrödinger’s equation in polyatomic molecules

1990 • 143 citations

Completely numerical calculations on diatomic molecules in the local-density approximation

1986 • 134 citations

Theoretical study on the relative strengths of the metal-hydrogen and metal-methyl bonds in complexes of middle to late transition metals

1987 • 132 citations

Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory

1987 • 119 citations

Rational function representation for accurate exchange energy functionals

1987 • 73 citations

A theoretical study of metal—ligand bond strengths (ML: L = OH, OCH3, SH, NH2, PH2, CH3, SiH3, CN and H) in the early transition metal systems Cl3ML (M = Ti, Zr and Hf) and late transition metal systems LCo(CO)4

1988 • 70 citations

Density Functional Theories in Quantum Chemistry

1989 • 68 citations

A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method

1987 • 56 citations

Theoretical study on the difference in the relative strengths of metal-hydrogen and metal-methyl bonds in complexes of early transition metals and complexes of middle to late transition metals

1988 • 49 citations