density functional (dft) calculations at m05-2x/aug-cc-pvdz level were used to analyze the interactions between dimethyl sulfoxide (dmso) dimers. the structures obtained have been analyzed with the atoms in molecules (aims) and natural bond orbital (nbo) methodologies. four minima were located on the potential energy surface of the dimers. three types of interactions are observed, ch•••o, ch•••...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

The loca lized molecular o rbital theory and energy partiti on ing formali sm have been invoked to study the structure and bonding in ozone molecule. The range of in vestigati o n covers a large number o f conformations generated theore ti cally over the w ide range of apical angles between angular (C21.) to linear (0 =11 ) shapes. The results demonstrate that. s imilar to the bonding in dibora...