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

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

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

1980 • 19,673 citations

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint

1988 • 16,338 citations

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

1993 • 15,285 citations

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

1985 • 14,719 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

Quadratic configuration interaction. A general technique for determining electron correlation energies

1987 • 4,421 citations

Relativistic effects in structural chemistry

1988 • 2,861 citations

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

1991 • 2,323 citations

Highly correlated systems. Excitation energies of first row transition metals Sc–Cu

1989 • 1,025 citations

Organometallic chemistry in the gas phase

1991 • 840 citations

Transition metal-hydrogen and metal-carbon bond strengths: the keys to catalysis

1990 • 723 citations

Small Gaussian Expansions of Slater-Type Orbitals

1970 • 449 citations

Theoretical studies of the first- and second-row transition-metal methyls and their positive ions

1989 • 333 citations

Electron density theory of atoms and molecules

1982 • 299 citations

Bare transition metal atoms in the gas phase: reactions of M, M+, and M2+ with hydrocarbons

1993 • 299 citations

Electronic State-Specific Transition Metal ION Chemistry

1990 • 276 citations

Electronic structure considerations for methane activation by third-row transition-metal ions

1991 • 263 citations

Total-energy differences: Sources of error in local-density approximations

1985 • 179 citations

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

1994 • 152 citations

Periodic trends in chemical reactivity. Reactions of scandium(+), yttrium(+), lanthanum(+), and lutetium(+) with methane and ethane

1989 • 149 citations

Energetics of Third-Row Transition Metal Methylidene Ions MCH2+ (M = La, Hf, Ta, W, Re, Os, Ir, Pt, Au)

1994 • 120 citations

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

1990 • 120 citations

Catalytic Pt⁺‐Mediated Oxidation of Methane by Molecular Oxygen in the Gas Phase

1994 • 119 citations

Theoretical study of the bonding of the first- and second-row transition-metal positive ions to acetylene

1991 • 103 citations

Reaction of Second-Row Transition-Metal Cations with Methane

1994 • 101 citations

Periodic trends in gas phase MH and MC bond energies

1988 • 97 citations

Hydrocarbon activation by gas-phase lanthanide cations: interaction of praseodymium (Pr+), europium (Eu+), and gadolinium (Gd+) with small alkanes, cycloalkanes, and alkenes

1988 • 96 citations

Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds

1988 • 94 citations

Theoretical study of transition-metal hydrides. 5. Hafnium to mercury (HfH+ through HgH+), barium and lanthanum (BaH+ and LaH+)

1990 • 89 citations

Reactions of atomic gold ions with aliphatic and aromatic hydrocarbons and alkyl halides

1987 • 88 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

An ab initio molecular orbital study of the structures and energetics of the neutral and cationic CuO2 and CuNO molecules in the gas phase

1994 • 74 citations

Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions

1994 • 70 citations

Gas-Phase Synthesis and FT/ICR Mass Spectrometric Characterization of Sandwich Complexes of Sc+, Y+, and Lanthanide Ions with 1,3,5-Tri-tert-butylbenzene

1994 • 56 citations

Relativistic effects on the bonding and properties of the hydrides of platinum

1993 • 55 citations

Theoretical Study of the Low-Lying States of TiHe+, TiNe+, TiAr+, VAr+, CrHe+, CrAr+, FeHe+, FeAr+, CoHe+, and CoAr+

1994 • 49 citations

The CuC bond dissociation energy of CuCH3. A dramatic failure of the QCISD(T) method

1994 • 42 citations

Carbon‐Carbon Bond Formation Promoted by “Bare” Lanthanide Cations: The Reactions of Ce⁺ and La⁺ with Propene in the Gas Phase

1994 • 41 citations

Ab Initio Molecular Orbital Study of Electronic and Geometrical Structures of MCH₂⁺ Complex and its Reactivity with H₂, Where M = Co, Rh, and Ir

1993 • 40 citations

Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations

1991 • 33 citations

Role of Hartree-Fock exchange in density functional theory

1994 • 28 citations

A neutralization—reionization (NR) case study for cationic iron complexes with simple ligands: NR mass spectra of Fe(C2H4)+ and Fe(CO)+

1994 • 23 citations

Gas‐Phase Generation and Characterization of Nitrileimine, HCNNH: A new, stable isomer of diazomethane

1994 • 22 citations

Computational convergence of electronic structure calculations of transition metal ligand complexes

1993 • 18 citations