Sentence examples for molecular orbital methods from inspiring English sources

The pA calculated with molecular orbital methods supports this conclusion.

Moreover, the shape and size of these novel metallodendrimers were investigated with PM6 semi-empirical molecular orbital methods.

The mechanical properties of poly-p-phenylene and its simplest oligomer, biphenyl, have been explored by ab initio and semiempirical molecular orbital methods.

The corrosion inhibition efficiencies of some triazole, oxadiazole and thiadiazole derivatives for steel in presence of acidic medium have been studied by using AM1, PM3, MINDO/3 and MNDO semi-empirical SCF molecular orbital methods.

It was confirmed by the calculation of the total energy using molecular orbital methods that resonance structures involving the double-bond and hydroxyl group provide significant stabilization of the radical anions.

A comparison of the molecular mechanics results with semi-empirical and ab initio methods is presented and the molecular mechanics approach is shown to give acceptable results for a fraction of the computational effort of the molecular orbital methods.

The diamagnetic moment has been quantitatively explained in terms of a molecular orbital method (Guputa, 1983).

The electronic structures of hydrogen storage alloys are calculated by the DV-Xα molecular orbital method.

A series of electronic structure calculations has been performed using the DV-Xα molecular orbital method.

A molecular orbital method was applied to models of the surface with adsorbed modifiers on it.

The chemical interactions between atoms in hydrogen storage alloys have been investigated by the DV-Xα molecular orbital method.