On the applicability of CNDO indices for the prediction of chemical reactivity Richard E. BrownAlfredo Mayall Simas Original Investigations Pages: 1 - 16
The calculation of molecular electrostatic potential from a multipole expansion based on localized orbitals and developed at their centroids: Accuracy and applicability for macromolecular computations Catherine EtchebestRichard LaveryAlberte Pullman Original Investigations Pages: 17 - 28
Quantum calculation of the intrinsic torsional barrier of C-C and C-O bonds Camillo TosiRolf Hilgenfeld Original Investigations Pages: 29 - 38
Diatomic interactions in momentum space. The effect of polarization and floating functions Toshikatsu KogaKenji ShimokawaMutsuo Morita Original Investigations Pages: 39 - 53
Binding/antibinding analyses for diatomic interactions. The effect of nuclear charge on one-electron chemical bonding Toshikatsu KogaAkihiro HirashimaMutsuo Morita Original Investigations Pages: 55 - 67
CEPA calculations on open-shell molecules. V. The vibration frequencies of SF and SCl Volker Staemmler Original Investigations Pages: 69 - 80
The electronic structures of HCP and FCP: A comparison of the results of SCF calculations with several different basis sets, and the inclusion of electron correlation Colin ThomsonPeter Ellam Original Investigations Pages: 81 - 86
Configuration interaction: Molecular orbitals for accurate calculations on diatomics Fernando Rei OrnellasStanley Hagstrom Original Investigations Pages: 87 - 92