The electronic structure of small nickel atom clusters

Atomic energy levels

1965 • 5,224 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

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

1977 • 1,971 citations

Self-Consistent-Field<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>Cluster Method for Polyatomic Molecules and Solids

1972 • 891 citations

Clusters and surfaces

1979 • 650 citations

A multi-configuration Hartree-Fock program with improved stability

1972 • 542 citations

A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

1976 • 451 citations

Extended X-Ray—Absorption Fine Structure of Small Cu and Ni Clusters: Binding-Energy and Bond-Length Changes with Cluster Size

1979 • 367 citations

Molecular-orbital studies of transition- and noble-metal clusters by the self-consistent-field-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>scattered-wave method

1976 • 345 citations

Nonintegral Occupation Numbers in Transition Atoms in Crystals

1969 • 274 citations

Thermochemical studies of organo-transition metal carbonyls and related compounds

2006 • 273 citations

The bonding capabilities of transition metal clusters

1978 • 260 citations

Density functional theory and molecular bonding. III. Iron-series dimers

1979 • 247 citations

Computational Methods for Large Molecules and Localized States in Solids

1973 • 225 citations

Electronic Structure of Catalytic Metal Clusters Studied by X-Ray Photoemission Spectroscopy

1977 • 197 citations

Renormalized atoms: Cohesion in transition metals

1977 • 196 citations

Self-Consistent Calculation of Energy Bands in Ferromagnetic Nickel

1973 • 183 citations

The ultraviolet–visible spectra of diatomic, triatomic, and higher nickel clusters

1977 • 168 citations

Extended x-ray absorption fine structure (EXAFS) of dispersed metal catalysts

1979 • 163 citations

Fe and Ni AB initio effective potentials for use in molecular calculations

1974 • 149 citations

Molecular orbital investigation of chemisorption. I. Hydrogen on tungsten (100) surface

1973 • 140 citations

Molecular orbital studies of dissociative chemisorption of first period diatomic molecules and ethylene on (100) W and Ni surfaces

1974 • 139 citations

Molecular orbital models for hydrogen adsorption on different sites of a nickel crystal

1972 • 132 citations

The interaction of atomic hydrogen with Ni, Pd, and Pt clusters

1977 • 131 citations

Structures, binding energies, and charge distributions for two to six atom Ti, Cr, Fe, and Ni clusters and their relationship to nucleation and cluster catalysis

1976 • 127 citations

A molecular complex model for the chemisorption of hydrogen on a nickel surface

1976 • 127 citations

Electronic Structure and Reactivity of Metal Surfaces

1976 • 125 citations

Binary carbonyls of platinum, Pt(CO)n (where n = 1-4). Comparative study of the chemical and physical properties of M(CO)n (where M = nickel, palladium, or platinum; n = 1-4)

1973 • 124 citations

Electronic properties of metal clusters

1975 • 122 citations

SCF-Xα-SW model calculations for metal clusters of nickel, copper, and silver and for the oxygen chemisorption on these metals

1976 • 104 citations

Dissociation Energies of Diatomic Molecules of the Transition Elements. I. Nickel

1964 • 99 citations

The electronic states of Ni2 and Ni2+

1978 • 98 citations

CNDO MO calculations for hydrogen atom adsorption on nickel atom clusters

1975 • 91 citations

Generalized valence bond description of the low-lying states of nickel carbonyl (NiCO)

1976 • 89 citations

Bulk versus surface effects in normal photoemission from Cu(110) in the range<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>32</mml:mn><mml:mi>≤</mml:mi><mml:mi>h</mml:mi><mml:mi>ν</mml:mi><mml:mi>≤</mml:mi><mml:mn>160</mml:mn></mml:math>eV

1978 • 88 citations

An a b i n i t i o study of the bonding in diatomic nickel

1980 • 85 citations

New experimental band width for Ni

1977 • 82 citations

CNDO calculations of nickel atom clusters

1974 • 82 citations

Tetranuclear carbonyl clusters

2006 • 80 citations

Polynuclear metal carbonyl compounds and chemisorption of co on transition metal surfaces

1976 • 80 citations

Ab initio Hartree–Fock and configuration‐interaction treatment of the interaction between two nickel atoms

1979 • 77 citations

Density functional theory of 3d-transition element atoms

1978 • 74 citations

Diniobium, Nb2, and dimolybdenum, Mo2. Syntheses, ultraviolet-visible spectra and molecular orbital investigations of diniobium and dimolybdenum. Spectral and bonding comparisons with divanadium (V2) and dichromium (Cr2)

1977 • 72 citations

Determination of the particle size required for bulk metallic properties

1980 • 72 citations

Bonding of Ethylene to Diatomic Nickel according to a Self-Consistent-Field,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>, Scattered-Wave Model

1974 • 70 citations

Application of Molecular Orbital Theory to Catalysis

1976 • 67 citations

Experimental and theoretical studies of Nin(C2H4)m. Synthesis, vibrational and electronic spectra, and generalized valence bond-configuration interaction studies. The metal atom chemistry and a localized bonding model for ethylene chemisorbed on bulk nickel

1978 • 67 citations

Bonding capabilities of transition metal clusters. 2. Relationship to bulk metals

1979 • 67 citations

Metal atom matrix chemistry. Correlation of bonding with chemisorbed molecules

1977 • 67 citations

Quantum-chemical and lattice-defect hybrid approach to the calculation of defects in metals

1978 • 66 citations

Contraction and relaxation of interatomic distances in small platinum particles from extended X-ray absorption fine structure (EXAFS) spectroscopy

1979 • 61 citations

On the role of d electrons in chemisorption and catalysis on transition metal surfaces

1976 • 60 citations

Perturbative ab initio calculations of intermolecular energies. II. The He ··· He problem

1974 • 59 citations

The incorporation of quadratic convergence into open-shell self-consistent field equations

1970 • 57 citations

Theoretical studies of the bonding of sulfur to models of the (100) surface of nickel

1978 • 56 citations

Metal clusters in catalysis. 5. Four-electron .eta.2-ligand bonding in clusters and catalytic intermediates

1976 • 55 citations

Molecular orbital theory of the diatomic molecules of the first row transition metals

1972 • 54 citations

Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

1978 • 52 citations

Theoretical studies of nickel clusters and chemisorption of hydrogen

1979 • 51 citations

Compound conatining a tetrahedral cluster of nickel atoms

1967 • 46 citations

Theory of ultraviolet spectra for Ni2 and Ni3 and hypothesis for argon matrix frequency shifts for Ni atoms

1977 • 45 citations

The cohesive energies of transition metals

1956 • 41 citations

A molecular orbital investigation of chemisorption. II. Nitrogen on tungsten (100) surface

1975 • 41 citations

A comparison of SCF-Xα and extended Hückel methods for metal clusters

1975 • 41 citations

Ethylenepalladium (C2H4)Pd, a localized bonding model for the .pi.-complexed form of ethylene chemisorbed on palladium

1977 • 32 citations

Matrix infrared spectroscopic evidence for ``end-on'' bonded dinitrogen in nickel monodinitrogen, NiN2, and its relationship to dinitrogen chemisorbed on nickel

1973 • 29 citations

The electronic structure of Ni– and Ni2–ethylene cluster complexes

1978 • 28 citations

Metal clusters in catalysis: Hydrocarbon reactions

1976 • 26 citations

Eigenvalues and orbital energies in the Xα statistical exchange method

1977 • 17 citations

Calculation of the electronic structure of ethylene bonded to diatomic nickel and correlation with Ni-C₂H₂photo–emission data

1974 • 16 citations

Catalytic reactions on metal surfaces: A review of the recent contributions of surface science

1976 • 11 citations

Identification of localised and delocalised adsorbate orbitals on W(100) by photoelectron spectroscopy

1975 • 11 citations