σ−π Contributions in metal-co bond: A theoretical study of RhCO and PdCO

Advanced inorganic chemistry

1999 • 14,227 citations

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

1955 • 10,259 citations

Advanced inorganic chemistry

1973 • 7,079 citations

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

Gaussian Basis Sets for Molecular Calculations

1984 • 1,967 citations

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

1955 • 1,933 citations

586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes

1953 • 1,604 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques

1978 • 1,007 citations

Energy extrapolation in CI calculations

1975 • 1,001 citations

Vibrational Spectra and Bonding in Metal Carbonyls. I. Infrared Spectra of Phosphine-substituted Group VI Carbonyls in the CO Stretching Region

1962 • 901 citations

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

1955 • 890 citations

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

1975 • 885 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 831 citations

Electronic Population Analysis on LCAO-MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO Populations

1955 • 764 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

The orientation of CO adsorbed on Ni(100)

1977 • 294 citations

Bonding of CO to metal surfaces: A new interpretation

1983 • 207 citations

The metal–carbonyl bond in Ni(CO)4 and Fe(CO)5: A clear-cut analysis

1984 • 189 citations

Binding and energy-level shifts of carbon monoxide adsorbed on nickel: Model studies

1977 • 150 citations

The nature of the metal–CO interaction and bonding

1984 • 123 citations

Generalized valence bond description of the low-lying states of nickel carbonyl (NiCO)

1976 • 89 citations

The electronic structure of NiCO: A new prediction for the ground state

1981 • 71 citations

Satellite structure of the core level spectrum of CO adsorbed on nickel surfaces: Model studies

1979 • 62 citations

Bonding and backbonding in NiCO: A MCSCF study

1981 • 47 citations

Pseudopotential SCF and Cl investigation of the electronic structure of PdH, PdC and PdCO

1982 • 44 citations

Stereochemical effects in the quenching of Na*(3 2P) by CO: Crossed beam experiment and ab initio CI potential energy surfaces

1982 • 42 citations

Electronic structure and orbital interactions in linear monocarbonylplatinum

1983 • 37 citations

Electronic structure of the {Pd Cl₄}^2-ion

1982 • 23 citations

Study of charge transfer in back-bonding to carbonyl and nitrosyl groups

1980 • 23 citations

Theoretical study on a reaction pathway for the catalytic hydrogenation of olefins by palladium complexes

1982 • 23 citations

Pseudopotential SCF study of the palladium atom-ethylene system

1980 • 22 citations

An XPS study of the relative .pi.-acceptor abilities of the nitrosyl and carbonyl ligands

1979 • 22 citations

Molecular Orbital Calculations on the Interaction of PF₃ and CO with Ni and Cu Atoms

1982 • 13 citations

On the Nature of the Bonding of Lone Pair Ligands to Small Metal Clusters

1984 • 12 citations

Non-empirical pseudopotentials (PSIBMOL algorithm) for molecular calculations: The Rh2Cl2(CO)4 complex

1978 • 10 citations