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

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

1955 • 10,259 citations

An Extended Hückel Theory. I. Hydrocarbons

1963 • 4,551 citations

Approximate molecular orbital theory

1970 • 3,604 citations

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 • 3,081 citations

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

1955 • 1,933 citations

Group theory and quantum mechanics

1964 • 1,885 citations

Self-Consistent Model of Hydrogen Chemisorption

1969 • 1,553 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

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

1955 • 890 citations

Discrete Variational Method for the Energy-Band Problem with General Crystal Potentials

1970 • 845 citations

A new computational approach to Slater’s SCF–Xα equation

1975 • 423 citations

Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules

1973 • 403 citations

An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4

1973 • 392 citations

Photoemission Energy-Level Measurements of Chemisorbed CO and O on Ni

1971 • 354 citations

Chemisorption Bonding of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>c</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo></mml:math>Chalcogen Overlayers on Ni(001)

1973 • 336 citations

Chemical Bonding of a Molecular Transition-Metal Ion in a Crystalline Environment

1972 • 305 citations

Theory of atom-metal interactions

1967 • 302 citations

Chemisorption bond lengths of chalcogen overlayers at a low coverage by convergent perturbation methods

1975 • 204 citations

Self-consistent molecular Hartree-Fock-Slater calculations

1975 • 202 citations

Orbital Energy Spectra of Electrons in Chemisorption Bonds: O, S, Se on Ni(100)

1971 • 165 citations

The electronic structure of transition metal carbonyl complexes

1975 • 157 citations

On the use of overllapping spheres in the SCF Xα scattered-wave method

1973 • 152 citations

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

1974 • 139 citations

Orbital energy spectra of electrons in chemisorption bonds: O, S, Se ON Ni(110) and Ni(111)

1972 • 137 citations

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

1972 • 132 citations

LCAO studies of hydrogen chemisorption on nickel

1976 • 127 citations

Theory of the Electronic Configuration of a Metallic Surface-Adsorbate System

1966 • 117 citations

CNDO MO calculations for hydrogen atom adsorption on nickel atom clusters

1975 • 91 citations

Determination of Atomic Positions in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>C</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo></mml:math>Oxygen Structure on a Nickel (100) Surface by a Dynamical Low-Energy Electron-Diffraction Method

1973 • 91 citations

Theory of atom-metal interactions

1967 • 90 citations

Cluster model calculations for electronic energy levels of oxygen chemisorbed on Ni

1975 • 78 citations

A theoretical interpretation of photoelectron energy spectra for oxygen chemisorbed on nickel

1974 • 77 citations

Calculation of the Cohesive Energies and Bulk Properties of the Alkali Metals

1972 • 72 citations

Oxygen Chemisorption of a Small Aluminum Cluster

1976 • 71 citations

LCAO studies of hydrogen chemisorption on nickel

1976 • 69 citations

Level ordering in ferrocence. A comparision between the hartree-fock-slater and hartree-fock models

1973 • 54 citations

Photoelectron and optical spectra of TiCl4 and VCl4

1973 • 47 citations

Calculation of the Total Energy and Pressure of Compressed Cesium

1971 • 42 citations

Photoelectron spectra and Xα calculations of iron pentacarbonyl and ethyleneiron tetracarbonyl

1975 • 41 citations

Cluster calculations of the electronic structure of transition metal surfaces

1975 • 35 citations

Oxygen 1s binding energies in oxygen chemisorption on metals

1974 • 32 citations

Electronic structure of FeCl4 anions in the Hartree-Fock-Slater model

1974 • 28 citations

Hartree-Fock-Slater calculations on the charge distribution and ligand 1s binding energy shifts in carbonyl complexes

1975 • 24 citations

Electronic structure of stepped transition metal surfaces

1975 • 23 citations

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

1974 • 19 citations