Singlet and triplet energy surfaces of NiH2

Atomic energy levels

1965 • 5,224 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

1966 • 2,892 citations

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

1981 • 1,087 citations

The World of Quantum Chemistry

1974 • 678 citations

The Nature of the Surface Chemical Bond

1979 • 458 citations

Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations

1980 • 342 citations

A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn

1979 • 246 citations

Relativistic contributions to the low-lying excitation energies and ionization potentials of the transition metals

1981 • 212 citations

Multiple substitution effects in configuration interaction calculations

1978 • 176 citations

Quantum Theory of Chemical Reactions

1982 • 166 citations

Computational Theoretical Organic Chemistry

1981 • 128 citations

On correlation in the first row transition metal atoms

1982 • 109 citations

An investigation of basis sets and basis set superposition error in transition metals using frozen core and frozen orbital techniques

1982 • 91 citations

On the nature of the bonding in Cu2

1982 • 72 citations

A theoretical study of NiH Optical spectrum and potential curves

1982 • 64 citations

An important bound singlet state of NiH2

1983 • 57 citations

Transition state of oxidative addition reaction: Pt(PH3)2 + H2 .fwdarw. Pt(H)2(PH3)2

1981 • 54 citations

The ground-state potential curve for F2

1981 • 52 citations

Electronic properties of and reductive elimination from dimethylnickel. An ab initio MO-SCF-CI study

1979 • 41 citations

On incorporation of atomic correlation in transition-metal molecular calculations: NiH

1982 • 38 citations

Size consistency in multi-reference double excitation CI calculations

1981 • 38 citations

Potential energy curves for NiH and NiH₂

1977 • 34 citations

Ab initio treatment of the structures of square-planar Pt(PH3)2XY species (X, Y = hydrogen, chlorine) using relativistic effective core potentials

1982 • 25 citations

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

1982 • 23 citations