Cluster studies of the interaction of oxygen with the lithium (100) surface

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 • 10,259 citations

Localized Magnetic States in Metals

1961 • 5,376 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

1955 • 1,933 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Electron correlations in narrow energy bands. II. The degenerate band case

1964 • 1,130 citations

Electronic Population Analysis on LCAO-MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence-Bond Theories

1955 • 890 citations

Electronic Population Analysis on LCAO-MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO Populations

1955 • 764 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

Dissociation Energies and Spectra of Diatomic Molecules

1969 • 399 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

Molecular processes on solid surfaces

1970 • 236 citations

Self-Consistent Theory of the Chemisorption of H, Li, and O on a Metal Surface

1975 • 217 citations

Infrared Spectra and the Structures and Thermodynamics of Gaseous LiO, Li2O, and Li2O2

1963 • 166 citations

Molecular cluster theory for chemisorption of first row atoms on nickel (100) surfaces

1976 • 158 citations

Realistic tight-binding model for chemisorption: H on Si and Ge (111)

1976 • 156 citations

A Theory of the Form of the X-Ray Emission Bands of Metals

1934 • 153 citations

Self-Consistent Quantum Theory of Chemisorption: H on Si(111)

1975 • 153 citations

Molecular Orbital Approach to Chemisorption. II. Atomic H, C, N, O, and F on Graphite

1971 • 151 citations

Binding and energy-level shifts of carbon monoxide adsorbed on nickel: Model studies

1977 • 150 citations

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

1973 • 140 citations

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

1972 • 132 citations

Electronic Structure of Atoms and Molecules

2009 • 128 citations

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

1976 • 127 citations

Model studies of chemisorption. Interaction between atomic hydrogen and beryllium clusters

1975 • 121 citations

Surface vibrations of oxygen on W(100)

1976 • 121 citations

Induced covalent bond mechanism of chemisorption

1971 • 120 citations

A molecular orbital approach to chemisorption

1971 • 119 citations

Charge Densities and Binding Energies in Hydrogen Chemisorption

1973 • 116 citations

Thermochemical properties of gaseous Li2 and Li3

1976 • 114 citations

Chemisorption theory in the Hartree-Fock approximation

1974 • 114 citations

Surface Sites of H on W(100)

1976 • 113 citations

Density-functional theory of chemisorption on metal surfaces

1975 • 105 citations

Hydrogen chemisorption on Si(111)

1977 • 100 citations

Hydrogen Chemisorption by the Spin-density Functional Formalism. I

1975 • 98 citations

Study of the Contact-Term Contribution to the Hyperfine Structure Obtained from Spin-Unrestricted Hartree-Fock Wave Functions

1970 • 96 citations

Geometry of Molecules. III. F2O, Li2O, FOH, LiOH

1966 • 94 citations

CNDO MO calculations for hydrogen atom adsorption on nickel atom clusters

1975 • 91 citations

The Chemistry of Fusion Technology

1972 • 84 citations

On the interpretation of the photoelectron spectrum of CO chemisorbed on Ni

1975 • 73 citations

The structure and bonding of lithium clusters

1975 • 67 citations

Ab initio SCF and limited CI calculations on the d-d transitions in NiO

1977 • 65 citations

Analysis of energy level shifts in the photoemission spectra of adsorbed molecules: CO on Ni

1976 • 64 citations

Accurate Potential Curves and Properties for the X 2π and A 2Σ+ States of LiO

1972 • 64 citations

The importance of non-additive terms in the interaction energy of tetrahedral Be4 clusters

1976 • 61 citations

Chemisorption and the properties of metal clusters

1976 • 58 citations

Chemisorption Theory

1975 • 44 citations

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

1975 • 41 citations

Electronic States of CO Adsorbed onto Ni

1976 • 39 citations

Simplest halogen atom plus alkali dimer potential surface: F+Li2→LiF+Li

1973 • 34 citations

Surface structure determination by low-energy electron diffraction

1974 • 30 citations

Preferential Orientation of CO Adsorption on Ni as Determined by Extended Hückel Calculations

1972 • 29 citations

The convergence of some cluster models of hydrogen chemisorption

1976 • 24 citations

Molecular Cluster Study of the Approach of CO to a Ni (100) Surface

1974 • 19 citations

Electron diffraction study of the structure of the vapor-phase lithium oxide molecule

1969 • 6 citations

Thermal Convection Loop Tests of Nb-1% Zr Alloy in Lithium at 1200 and 1300°C

1970 • 6 citations

Roles of lateral interactions between adatoms and local surface geometry in determining the binding energies of core electrons in adsorbed species

1975 • 3 citations

Calculation of the adsorption energy of hydrogen on CR and Mo (001) surfaces by the MSXα method

2009 • 2 citations