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

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

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 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

Density-functional theory of atoms and molecules

1989 • 12,968 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

1992 • 8,984 citations

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

1994 • 8,542 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

1993 • 2,051 citations

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

1977 • 1,971 citations

The performance of a family of density functional methods

1993 • 1,882 citations

A standard grid for density functional calculations

1993 • 487 citations

Near Hartree–Fock quality GTO basis sets for the first- and third-row atoms

1989 • 342 citations

Generalized gradient approximations for exchange and correlation: A look backward and forward

1991 • 324 citations

An implementation of analytic second derivatives of the gradient-corrected density functional energy

1994 • 220 citations

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

1993 • 192 citations

Calculation of the intensities of the vibrational components of the ammonia ultra-violet absorption bands

1970 • 182 citations

Tight bound and convexity constraint on the exchange-correlation-energy functional in the low-density limit, and other formal tests of generalized-gradient approximations

1993 • 172 citations

Gas Phase inorganic chemistry

1990 • 170 citations

The performance of density-functional/Hartree–Fock hybrid methods: Cationic transition-metal methyl complexes MCH+3 (M=Sc–Cu,La,Hf–Au)

1995 • 154 citations

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

1994 • 152 citations

Energy Levels of Copper, Cu I through Cu XXIX

1990 • 135 citations

Valence-bond concepts in transition metals: metal hydride diatomic cations

1990 • 120 citations

The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes

1995 • 119 citations

Positive ions of the first- and second-row transition metal hydrides

1987 • 107 citations

Theoretical studies of transition-metal hydrides. 1. Bond energies for MH+ with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn

1986 • 97 citations

Bond energies for cationic bare metal hydrides of the first transition series: a challenge to density functional theory

1994 • 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

Self-consistent implementation of nonlocal exchange and correlation in a Gaussian density-functional method

1991 • 72 citations

Theoretical studies of transition-metal hydrides. 2. Calcium monohydride(1+) through zinc monohydride(1+)

1987 • 65 citations

A theoretical study of NiH Optical spectrum and potential curves

1982 • 64 citations

Correlation contributions to first ionization potentials of first-row atoms, hydrides and dimers obtained with gradient corrected GGA91 density functionals

1992 • 27 citations

Association and insertion complexes of nickel with water and methanol studied using Kohn-Sham theory

1995 • 8 citations

Gas phase inorganic chemistry

1990 • 2 citations