Semiempirical hybrid density functional with perturbative second-order correlation

Generalized Gradient Approximation Made Simple

1996 • 177,386 citations

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

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

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1989 • 29,475 citations

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

1994 • 20,515 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

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

1992 • 14,432 citations

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

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

1994 • 8,542 citations

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

1990 • 7,846 citations

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

2003 • 6,356 citations

A Chemist's Guide to Density Functional Theory

2001 • 4,783 citations

Accurate description of van der Waals complexes by density functional theory including empirical corrections

2004 • 4,682 citations

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

1999 • 4,400 citations

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

1998 • 2,792 citations

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

2003 • 2,440 citations

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

1997 • 2,049 citations

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

2002 • 1,854 citations

Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

2003 • 1,655 citations

Integral approximations for LCAO-SCF calculations

1993 • 1,619 citations

Left-right correlation energy

2001 • 1,577 citations

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

1989 • 1,465 citations

Development of density functionals for thermochemical kinetics

2004 • 1,452 citations

RI-MP2: first derivatives and global consistency

1997 • 1,395 citations

A density-functional model of the dispersion interaction

2005 • 1,367 citations

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

2003 • 1,059 citations

Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits

2005 • 902 citations

Assessment of Gaussian-3 and density functional theories for a larger experimental test set

2000 • 710 citations

A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods

1999 • 679 citations

Exact Kohn-Sham scheme based on perturbation theory

1994 • 543 citations

Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets

2004 • 425 citations

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

2005 • 360 citations

A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries

2003 • 351 citations

Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules

2001 • 326 citations

Molecular structure and bonding in the 3d metallocenes

1979 • 279 citations

Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods

2005 • 265 citations

Hybrid functional with separated range

2005 • 250 citations

Fluctuation-dissipation theorem density-functional theory

2005 • 214 citations

A real-space model of nondynamical correlation

2003 • 211 citations

Definitive Ab Initio Studies of Model S_N2 Reactions CH₃X+F⁻ (X=F, Cl, CN, OH, SH, NH₂, PH₂)

2003 • 199 citations

Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies

2004 • 186 citations

Spectroscopic studies of jet-cooled AgAu and Au2

1991 • 182 citations

Systematic quantum chemical study of DNA‐base tautomers

2003 • 180 citations

Highly correlated systems. Ionization energies of first row transition metals Sc–Zn

1989 • 179 citations

Ab initio density functional theory: The best of both worlds?

2005 • 172 citations

On the Importance of Electron Correlation Effects for the π‐π Interactions in Cyclophanes

2004 • 162 citations

Semiempirical hybrid functional with improved performance in an extensive chemical assessment

2005 • 145 citations

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (S_N2@C) and silicon (S_N2@Si)

2005 • 138 citations

Electronic structure of benzene chromium tricarbonyl by X-ray and neutron diffraction at 78 K

1973 • 137 citations

Orbital- and state-dependent functionals in density-functional theory

2005 • 131 citations

Improved third‐order Møller–Plesset perturbation theory

2003 • 120 citations

Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-Benzynes

1995 • 113 citations

A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods

2000 • 112 citations

Nickel tetracarbonyl, Ni(CO)4. I. Molecular structure by gaseous electron diffraction. II. Refinement of quadratic force field

1979 • 110 citations

Electronic structure of chromium hexacarbonyl at 78 K. I. Neutron diffraction study

1975 • 108 citations

Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: Success and failure

2005 • 102 citations

What Are the Best Affordable Multi-Coefficient Strategies for Calculating Transition State Geometries and Barrier Heights?

2002 • 88 citations

Comprehensive Study of the Thermochemistry of First-Row Transition Metal Compounds by Spin Component Scaled MP2 and MP3 Methods

2004 • 83 citations

The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He₂⁺, (H₂O)₂⁺, and (NH₃)₂⁺

2001 • 83 citations

The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111

1998 • 70 citations

Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI.

1999 • 69 citations

Energies of organic molecules and atoms in density functional theory

2004 • 65 citations

Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions

2003 • 64 citations

Away from generalized gradient approximation: Orbital-dependent exchange-correlation functionals

2005 • 59 citations

The Dissociation of BH₃CO into BH₃ and CO¹

1965 • 52 citations

Enthalpies of combustion and formation of fullerene C60

1996 • 49 citations

Quantum Chemical Descriptions of FOOF: The Unsolved Problem of Predicting Its Equilibrium Geometry

2001 • 35 citations

Advantages and limitations of Kohn–Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory

2003 • 27 citations

Standard molar enthalpies of combustion and formation of C60

1996 • 26 citations

Left–right and dynamic correlation

2002 • 23 citations

Modified Riccati approach to partially solvable quantum Hamiltonians. III. Related families of Pöschl-Teller potentials

1993 • 9 citations