The electronic structure of molecules by a many-body approach

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

1955 • 10,259 citations

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

1934 • 6,923 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Ab Initio Computations in Atoms and Molecules

1965 • 1,526 citations

Canonical Configurational Interaction Procedure

1960 • 1,309 citations

Recent progress in ESCA studies of gases

1974 • 676 citations

Direct calculation of ionization energies

1973 • 540 citations

Approximate Self-Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine

1967 • 515 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

A Discussion on photoelectron spectroscopy - Photoelectron spectra of halides of elements in groups III, IV, V and VI

1970 • 333 citations

Direct calculation of ionization potentials of closed-shell atoms and molecules

1973 • 321 citations

Theory of electron affinities of small molecules

1973 • 285 citations

Atomic and molecular electronic spectra and properties from the electron propagator

1974 • 187 citations

Improved calculations of ionization potentials of closed-shell molecules

1973 • 177 citations

On the breakdown of the Koopmans' theorem for nitrogen

1973 • 166 citations

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

1973 • 152 citations

Perturbation corrections to Koopmans' theorem. I. Double-zeta Slater-type-orbital basis

1974 • 126 citations

Application of Many-Body Green's Functions to the Scattering and Bound-State Properties of Helium

1973 • 123 citations

Calculation of the vertical ionization potentials of formaldehyde by means of perturbation theory

1971 • 115 citations

The electronic structure of molecules by a many-body approach

1975 • 113 citations

The Sulfur K and L and Fluorine K X-Ray Emission and Absorption Spectra of Gaseous SF6

1972 • 110 citations

Optimized transformation of four center integrals

1974 • 110 citations

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

1973 • 110 citations

Electron propagator calculations of the photoelectron spectrum for open shell molecules with applications to the oxygen molecule

1975 • 107 citations

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

1972 • 104 citations

Application of Green's functions to excitations accompanying photoionization in atoms and molecules

1974 • 95 citations

Perturbation corrections to Koopmans' theorem. II. A study of basis set variation

1974 • 82 citations

Calculation of the ionization energies of the sulphur hexafluoride molecule by the multiple scattering method

1971 • 80 citations

Perturbation corrections to Koopmans' theorem. III. Extension to molecules containing Si, P, S, and Cl and comparison with other methods

1974 • 73 citations

Theoretical studies of molecular ions. Vertical ionization potentials of the nitrogen molecule

1974 • 64 citations

Theoretical studies of molecular ions. The ionization potential and electron affinity of BH

1975 • 59 citations

Application of many-body rayleigh-schrödinger perturbation theory to calculation of ionization potentials and electron affinities

1973 • 58 citations

SCF-X.alpha. scattered wave studies on bonding and ionization potentials. I. Hexafluorides of group VI elements

1974 • 57 citations

A theoretical photoelectron spectrum of cyanogen by a Green-function method

1975 • 54 citations

Theoretical studies of molecular ions. Vertical ionization potentials of hydrogen fluoride

1974 • 51 citations

The self-consistent determination of the ion and neutral molecule wavefunctions in a theory of electron affinities and ionization potentials

1974 • 50 citations

Direct calculation of ionization potentials of atoms and molecules: application to Ne

1974 • 49 citations

A Molecular orbital description for sulfur compounds of valences 2, 4 and 6

1974 • 48 citations

Theoretical studies of molecular ions. Vertical detachment energy of OH−

1974 • 46 citations

On the controversial assignment of the ionization potentials of formaldehyde

1975 • 40 citations

Electronic properties of the SF6 molecule: Ab-initio calculation for the ground state

1971 • 39 citations

On the ionization potentials of N2 by a Green’s function approach

1975 • 36 citations

The vertical ionization potentials of hypofluorous acid as calculated by perturbation corrections to koopmans' theorem

1974 • 34 citations

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

1974 • 28 citations

The electronic structure of molecules by a many-body approach

1975 • 27 citations

Calculations of potential barriers using the SCF Xα SW method NH3 and H2O2

1973 • 19 citations

Abinitioand MZDO wave functions for SF₆

1970 • 16 citations

Computational study of vertical ionization potentials using the ΔINDO + FOCI method

1974 • 16 citations

Effects of outer-shell orbitals on the hartree-fock energies

1974 • 14 citations

Electronic structure of tetrahedral and octahedral fluorides of nontransition elements

1970 • 6 citations