An ab initio molecular orbital study of the structures and energetics of the neutral and cationic CuO2 and CuNO molecules in the gas phase

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

1985 • 12,937 citations

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

1985 • 9,528 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Quadratic configuration interaction. A general technique for determining electron correlation energies

1987 • 4,421 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Methods of Electronic Structure Theory

1977 • 2,725 citations

Approximate relativistic corrections to atomic radial wave functions*

1976 • 973 citations

Towards a full CCSDT model for electron correlation

1985 • 897 citations

A semi‐empirical <scp>MO</scp> theory for ionization potentials and electron affinities

1977 • 546 citations

A coupled cluster approach with triple excitations

1984 • 498 citations

Gas Phase Metal Reactions

1992 • 171 citations

Adsorption and reactions of CO, NO, H2 and O2 on group VIII metal surfaces

1983 • 165 citations

Interactions of nitric oxide and carbon monoxide with palladium and platinum atoms

1991 • 108 citations

Electronic effects of surface oxygen on the bonding of NO to Pt(111)

1989 • 84 citations

Determination of the structure and bond energies of nickel dioxide and copper dioxide

1993 • 55 citations

Copper, silver, and gold atom-molecular oxygen complexes: matrix isolation ESR study

1986 • 54 citations

The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3

1992 • 49 citations

A CI study of the CuCO and CuCO+ complexes

1987 • 47 citations

NiNO. A model for NO on a metal surface

1984 • 45 citations

New [Pt3(.mu.3-CO)(.mu.-Ph2PCH2PPh2)3L]2+ clusters, L = phosphine or phosphite ligand, containing an asymmetric Pt3(.mu.3-CO) group and the crystal structure of the complex with L = P(OPh)3

1990 • 43 citations

On the existence of novel nitrides and oxides of copper; CuN, CuO2 and CuNO

1991 • 39 citations

On the 3d 64s2 (5D)−3d 74s1 (5F) separation in Fe

1987 • 29 citations

Magnetic inequivalency in metal monosuperoxides

1988 • 27 citations

A theoretical study of the bent form of CuO2

1989 • 24 citations

Structure and bonding in the PtCO isoelectronic series

1985 • 21 citations