Calculations of molecular ionization energies using a self-consistent-charge Hartree–Fock–Slater method

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

1955 • 10,259 citations

A Simplification of the Hartree-Fock Method

1951 • 4,355 citations

Atomic Structure Calculations

1964 • 4,027 citations

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

1973 • 3,081 citations

ESCA applied to free molecules

1969 • 2,132 citations

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

1955 • 1,933 citations

The self-consistent field for molecules and solids

1974 • 1,056 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

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

1970 • 845 citations

Computational Methods in Band Theory

1971 • 502 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

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 citations

Relativistic molecular calculations in the Dirac–Slater model

1975 • 271 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

One-Electron Properties of Near-Hartree–Fock Wavefunctions. II. HCHO, CO

1969 • 157 citations

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

1973 • 152 citations

Calculation of molecular ESCA spectra by the multiple-scattering-Xα method

1973 • 110 citations

Total Energy in the Multiple Scattering Formalism: Application to the Water Molecule

1972 • 104 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

Photoelectron Spectroscopy of High-Temperature Vapors. I. TlCl, TlBr, and TlI

1972 • 91 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

Photoelectron Spectroscopy of High-Temperature Vapors. II. Chemical Bonding in the Group III Monohalides

1972 • 71 citations

Spin and bonding properties and optical spectra of octahedral transition metal complexes using the multiple scattering Xα method

1974 • 60 citations

Ionization potentials, electronic and molecular structures of metal halides from extended Hueckel theory

1969 • 59 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

Applications of the dirac-slater model to molecules

2009 • 40 citations

Optical spectra of some octahedral transition metal fluorides as calculated by multiple scattering method

1973 • 36 citations

Muffin tin orbitals in open structures

1972 • 36 citations

Investigation of the muffin-tin approximations for potential and charge density in the MS-X? method by means of calculations of H2O

1975 • 35 citations

O- and Na-Induced Surface States on Paramagnetic Ni

1974 • 33 citations

Long range interaction energies using Gaussian basis sets and a one center method

1972 • 30 citations

Non-muffin-tin charge density corrections to multiple-scattering-Xα-method

2009 • 12 citations