Significats de semiempirical en anglès

This assignment is also confirmed by quantum chemical calculations using the semiempirical molecular orbital method MSINDO.

Anion substitution effects on the structure and energy of zinc chalcogenides were studied with the semiempirical molecular orbital method MSINDO.

The electronic structure is calculated by the floating occupation molecular orbital complete active space configuration interaction modification on a semiempirical method.

The effects of oxygen vacancies and zinc interstitials on the structure and energy of zinc oxide were studied with the semiempirical MO method MSINDO.

Comparisons of geometries and relative energies of stationary points (minima and transition states) with density functional results indicate that the semiempirical method is reasonably accurate.

Semiempirical molecular orbital calculations are undertaken to further address the favored reaction sites.