Evaluation of the performance of non-local and hybrid density functional theory methods for pi-radical hyperfine structures

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

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1992 • 20,307 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

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

1993 • 8,918 citations

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

1986 • 4,006 citations

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

1992 • 2,890 citations

NMR - Basic Principles and Progress

1972 • 2,665 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

The performance of a family of density functional methods

1993 • 1,882 citations

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

1995 • 819 citations

Quantum theory of molecules and solids

1975 • 803 citations

Modern Density Functional Theory - A Tool for Chemistry

1995 • 784 citations

New algorithm for the optimization of geometries in local density functional theory

1990 • 639 citations

A comparison of the accuracy of different functionals

1995 • 403 citations

Theoretical Models of Chemical Bonding

1991 • 329 citations

Theoretical Models of Chemical Bonding

1991 • 259 citations

Structure, Magnetic Properties and Reactivities of Open-Shell Species From Density Functional and Self-Consistent Hybrid Methods

1995 • 186 citations

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

1994 • 152 citations

Electron paramagnetic resonance and electron nuclear double resonance spectroscopies of the radical site in galactose oxidase and of thioether-substituted phenol model compounds

1992 • 130 citations

Density functional calculations on model tyrosyl radicals

1997 • 129 citations

The hyperfine structures of small radicals from density functional calculations

1994 • 125 citations

Gaussian density functional calculations on the allyl and polyene radicals: C3H5 to C11H13

1991 • 102 citations

Calculation of hyperfine coupling constants

1987 • 59 citations

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

1996 • 48 citations

Density functional theory investigation of hyperfine coupling constants in peroxyl radicals

1997 • 40 citations

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

1994 • 39 citations

A density functional theory study of the free radicals NH₂, NF₂, NCl₂, PH₂, PF₂, and PCl₂

1994 • 33 citations

Stabilization of benzylic radicals by substituents: an EPR study of para-substituted benzyl radicals

1996 • 18 citations