LCAO local-spin-density and Xα calculations for Cr₂and Mo₂

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Self-interaction correction to density-functional approximations for many-electron systems

1981 • 19,782 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Atomic Structure Calculations

1964 • 4,027 citations

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 • 3,562 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Explicit local exchange-correlation potentials

1971 • 3,266 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

The self-consistent field for molecules and solids

1974 • 1,056 citations

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

1954 • 628 citations

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

1975 • 423 citations

Ground-state thermomechanical properties of some cubic elements in the local-density formalism

1975 • 410 citations

Binding energy and electronic structure of small copper particles

1983 • 407 citations

Supersonic metal cluster beams of refractory metals: Spectral investigations of ultracold Mo2

1983 • 340 citations

Easily Implementable Nonlocal Exchange-Correlation Energy Functional

1981 • 320 citations

Hartree–Fock exchange energy of an inhomogeneous electron gas

1983 • 276 citations

Band Structure of Ferromagnetic Iron Self-Consistent Procedure

1966 • 268 citations

Density functional theory and molecular bonding. III. Iron-series dimers

1979 • 247 citations

Electronic structure and vibrational frequency of Cr2

1983 • 227 citations

Metal-Metal Bonding in Cr-Cr and Mo-Mo Dimers: Another Success of Local Spin-Density Theory

1983 • 152 citations

The bond length of chromium dimer

1982 • 150 citations

Diatomic and triatomic scandium and diatomic manganese: A resonance Raman study

1984 • 131 citations

The electronic structure of antiferromagnetic chromium

1981 • 120 citations

Nature of Mo-Mo and Cr-Cr Multiple Bonds: A Challenge for the Local-Density Approximation

1982 • 118 citations

The "sextuple" bond of chromium dimer

1981 • 112 citations

On the electronic spectrum of the Mo2 molecule observed after flash photolysis of Mo(CO)6

1978 • 109 citations

Magnetic order in transition metal clusters: A molecular orbital study

1981 • 81 citations

Dichromium and trichromium

1982 • 79 citations

Dissociation Energy of Cr2

1966 • 64 citations

The A←X transition in Cr2: Predissociation, isotope effects, and the 1–1 sequence band

1983 • 63 citations

Local Spin-Density Description of Multiple Metal-Metal Bonding:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Mo</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub…

1983 • 63 citations

f-Type functions in the orbital basis for calculating molecular interactions involving d electrons Cr2 and Mo2

1983 • 60 citations

First ionisation potentials of atoms obtained with local-density schemes

1978 • 53 citations

Density functional calculations for H2O, NH3, and CO2 using localized muffin-tin orbitals

1983 • 53 citations

Mass spectrometric observation and bond dissociation energy of dimolybdenum, Mo2(g)

1978 • 47 citations

<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>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, and the symmetry dilemma

1983 • 34 citations

The electronic absorption spectrum of the CrMo molecule

1976 • 29 citations

A theoretical investigation of the bond length of dichromium

1983 • 28 citations

Electronic structure of potassium clusters (K9, K15, K27) by the SCF X α(LSD) SW method

1983 • 17 citations