Sentence examples for partial charges from inspiring English sources
noun
Plural of partial charge
The DFT simulation computes partial charges quantity at the ends of nanotube and its results indicate that partial charges for functional nanotubes are higher than pristine nanotubes.
Partial charges on the molecular surface and dipole moments of the structures were calculated.
The partial charges on the C and O atoms of the CO molecule were ±0.0223 in atomic units.
One simple solution to this problem has been uniform by scaling down of the partial charges of all ions.
The InfiniCharges computer program, for generating reliable partial charges for molecular simulations in periodic systems, is here presented.
Theoretical calculation of the dipole moment of 1 and the partial charges of the iodine and methyl hydrogens were performed.
Opposite partial charges attract one another, and, if two polar molecules are orientated so that the opposite partial charges on the molecules are closer together than their like charges, then there will be a net attraction between the two molecules.
Although there are no permanent partial charges on either molecule, the electron density can be thought of as ceaselessly fluctuating.
calculation of partial charges [54, 55].
Partial charges were calculated by Gasteiger method.
The calculated partial charges were applied for further calculations.
