The SCF-Xα Scattered-Wave Method

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Advanced inorganic chemistry

1999 • 14,227 citations

A Simplification of the Hartree-Fock Method

1951 • 4,355 citations

Atomic Structure Calculations

1964 • 4,027 citations

ESCA applied to free molecules

1969 • 2,132 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium

1954 • 1,734 citations

On the calculation of the energy of a Bloch wave in a metal

1947 • 1,490 citations

The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−

1952 • 1,468 citations

Optimization of the Statistical Exchange Parameter<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>for the Free Atoms H through Nb

1972 • 1,172 citations

Quantum theory of molecules and solids

1964 • 927 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

Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle Potentialfunktion

1954 • 628 citations

Advances in quantum chemistry

1976 • 465 citations

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

1966 • 422 citations

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

1972 • 305 citations

K. Siegbahn, C. Nordling, G. Johansson, J. Hedman, P. F. Hedén, K. Harmin, U. Gelius, T. Bergmark, L. 0. Werme, R. Manne, Y. Baer: ESCA applied to free molecule

1971 • 291 citations

Intensities in inorganic complexes

1958 • 276 citations

Nonintegral Occupation Numbers in Transition Atoms in Crystals

1969 • 274 citations

Direct Observation of the Infrared Torsional Spectrum of C2H6, CH3CD3, and C2D6

1968 • 265 citations

A High Resolution Structure of an Inhibitor Complex of the Extracellular Nuclease of Staphylococcus aureus

1971 • 264 citations

Comparison of Several Exchange Potentials for Electrons in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>Ion

1969 • 241 citations

The Electronic Structure of Permanganate Ion

1964 • 191 citations

Low temperature absorption spectra of KMnO4 in KClo4

1967 • 140 citations

Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules

1970 • 114 citations

Bond Orbitals and Bond Energy in Elementary Phosphorus

1952 • 107 citations

Ionization potentials of the tetraphosphorus molecule

1972 • 82 citations

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

1971 • 80 citations

Determination of the Assignment of Triplet States in Catacondensed Aromatic Hydrocarbons

1962 • 78 citations

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

1970 • 77 citations

Scattered-wave model for the electronic structure and optical properties of the permanganate ion

1971 • 68 citations

Semiempirical Molecular Orbital Theory. I. Permanganate and Related Anions

1964 • 66 citations

SCF calculations of the electronic structures of the sulfate and perchlorate ions by the scattered-wave model

1970 • 60 citations

Ab initio calculations of the excited states of the permanganate and chromate ions

1971 • 57 citations

Electronic structure of the permanganate ion

1968 • 52 citations

Approximate Numerical Hartree—Fock Method for Molecular Calculations

1971 • 34 citations

The Crystal Structure of Potassium Permanganate

1931 • 31 citations

Towards an adequate molecular orbital interpretation of the ultraviolet spectrum of the permanganate ion

1967 • 25 citations

The orbital-product expansion method for the evaluation of two-electron integrals applied to a calculation on MnO4−

1971 • 22 citations

Determination of the Internal Rotation Barrier in Ethane by the SCF-Xα Scattered-Wave Method

1972 • 18 citations

Elektronen-Spin-Resonanz-Untersuchungen an den Ionenradikalen des 9,10-Diäthylanthracens und 9-Äthylanthracens

1964 • 17 citations

SCF molecular-orbital studies of the sulphate ion by the scattered-wave model

2009 • 9 citations