Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange

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

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

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

1980 • 19,673 citations

General atomic and molecular electronic structure system

1993 • 19,663 citations

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

1986 • 17,918 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

Handbook of chemistry and physics

1930 • 11,993 citations

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

1993 • 8,918 citations

Density Functional Theory of Electronic Structure

1996 • 2,977 citations

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

1994 • 2,515 citations

Electronic density functional theory : recent progress and new directions

1998 • 1,357 citations

Can (semi)local density functional theory account for the London dispersion forces?

1994 • 993 citations

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

1988 • 892 citations

Density Functional Methods In Physics

1985 • 719 citations

Approximate calculation of the correlation energy for the closed shells

1975 • 598 citations

Density functional theory and molecular clusters

1995 • 514 citations

A density-functional study of van der Waals forces: rare gas diatomics

1995 • 505 citations

van der Waals Interactions in Density-Functional Theory

1996 • 493 citations

Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms

1974 • 436 citations

An accurate intermolecular potential for argon

1977 • 415 citations

A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

1995 • 318 citations

Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional

1997 • 288 citations

Weak interactions between small systems. Models for studying the nature of intermolecular forces and challenging problems for ab initio calculations

1988 • 282 citations

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

1978 • 253 citations

Comparative Study of Benzene···X (X = O₂, N₂, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

1997 • 234 citations

A density-functional study of the intermolecular interactions of benzene

1996 • 234 citations

Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms

1974 • 220 citations

Energetics, Kinetics, and Product Distributions of the Reactions of Ozone with Ethene and 2,3-Dimethyl-2-butene

1997 • 211 citations

Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals

1996 • 196 citations

Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior

1996 • 194 citations

Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients

1993 • 194 citations

Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional

1996 • 187 citations

Potential-energy functions of diatomic molecules of the noble gases I. Like nuclear species

1992 • 179 citations

Benchmark calculations with correlated molecular wave functions. V. The determination of accurate ab initio intermolecular potentials for He2, Ne2, and Ar2

1994 • 176 citations

Base stacking in cytosine dimer. A comparison of correlatedab initio calculations with three empirical potential models and density functional theory calculations

1996 • 149 citations

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

1990 • 148 citations

The repulsive wall of the Ar–Ar interatomic potential reexamined

1990 • 142 citations

Defining the Domain of Density Functionals: Charge-Transfer Complexes

1995 • 130 citations

Application of the generalized-gradient approximation to rare-gas dimers

1997 • 119 citations

Density Functional for van der Waals Forces at Surfaces

1996 • 118 citations

Automatic numerical integration techniques for polyatomic molecules

1994 • 114 citations

Potential-energy functions of diatomic molecules of the noble gases

1993 • 109 citations

Density functional theory including Van Der Waals forces

1995 • 106 citations

Ab Initio Study of Hydrogen Abstraction Reactions

1997 • 105 citations

Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets

1993 • 104 citations

Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules

1997 • 102 citations

Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes

1998 • 76 citations

Estimates of non-local corrections to total, ionisation, and single-particle energies

1982 • 68 citations

A comparison of self-interaction-corrected local correlation energy functionals

1983 • 67 citations

Exact-exchange extension of the local-spin-density approximation in atoms: Calculation of total energies and electron affinities

1983 • 63 citations

An analysis of local and gradient-corrected correlation energy functionals using electron removal energies

1988 • 63 citations

Relation between charge and force parameters of closed-shell atoms and ions

1975 • 62 citations

The interatomic potential of argon

1994 • 40 citations

Density functional studies of conformational properties of conjugated systems containing heteroatoms

1997 • 39 citations

Novel intermolecular C–H ⋯π it interactions: an ab initio and density functional theory study

1996 • 35 citations

Density-functional account of van der Waals forces between parallel surfaces

1998 • 34 citations

Local spin density functional analysis of exchange and correlation effects on some first row diatomic molecules

1985 • 21 citations

Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium

1998 • 20 citations

The correlated electron density of the Li atom — a test for density functionals and semi-empirical pseudopotentials

1982 • 20 citations

Trends in atom/molecule-surface van der Waals interactions

1997 • 19 citations

Density Functional Studies of the bπ.aσ Charge-Transfer Complex Formed between Ethyne and Chlorine Monofluoride

1997 • 18 citations

A test for the Wilson—Levy correlation energy functional

1994 • 18 citations

Comparison of the performance of various gradient‐corrected exchange and correlation functionals in density functional theory: Case studies of CO and N₂O molecules

1995 • 12 citations