Role of Hartree-Fock exchange in density functional theory

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

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

1993 • 15,285 citations

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

1980 • 8,859 citations

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

1991 • 2,323 citations

The performance of a family of density functional methods

1993 • 1,882 citations

Numerical integration for polyatomic systems

1992 • 1,793 citations

Roothaan-Hartree-Fock-Slater atomic wave functions

1981 • 778 citations

Gaussian density functional calculations on hydrogen-bonded systems

1992 • 470 citations

Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems

1969 • 391 citations

Conformers of gaseous glycine

1992 • 347 citations

Millimeter wave spectrum of glycine. A new conformer

1980 • 290 citations

Millimeter wave spectrum of glycine

1978 • 236 citations

Glycine conformational analysis

1993 • 232 citations

Main conformer of gaseous glycine: molecular structure and rotational barrier from electron diffraction data and rotational constants

1991 • 198 citations

Comparison of exact and approximate density functionals for an exactly soluble model

1994 • 173 citations

Mechanisms of gas-phase and liquid-phase ozonolysis

1978 • 165 citations

Microwave spectrum and conformation of glycine

1978 • 157 citations

Investigations concerning the apparent contradiction between the microwave structure and the ab initio calculations of glycine

1978 • 131 citations

Molecular orbital theory of the electronic structures of organic compounds. 32. Conformations of glycine and related systems

1977 • 114 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

The case of glycine continued: some contradictory SCF results

1991 • 78 citations

On the orbital description of the 4s3d n+1 states of the transition metal atoms

1980 • 78 citations

Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria

1994 • 20 citations

Book Reviews

1980 • 1 citations