Sentence examples for most stable geometry from inspiring English sources

The unit cells were then subjected to a Broyden-Fletcher-Goldfarb-Shanno (BFGS) nonlinear optimization procedure and relaxed to their most stable geometry.

For both cases, the least stable adsorption geometry corresponds to a bridge geometry of gas molecule on the pristine nanocomposite, whereas the most stable geometry belongs to N-doped configurations.

It is found that for boron adsorption on Bz molecule, the relaxed middle site configuration has the most stable geometry, while in NBz, we obtained similar positions after optimization process.

The most stable binding site was found to be the threefold site, and the most stable geometry was a methyl species tilted 20° from the surface normal towards the onefold site of the Rh.

In all cases, the minimum potential energy was calculated for the most stable geometry.

The most stable geometry seems to be determined by three factors, and the predominance of each of them depends on the degree of ligand protonation: (a) the electrostatic and steric repulsion among the phosphate groups, (b) the intramolecular hydrogen bonds, and (c) the constraint imposed on the carbon ring.

e Most stable geometries of NO2 molecules adsorbed at the thiol and amine functionalities.

The vibrational spectroscopies of the most stable geometries were calculated and the changes in band position were used to probe the ion associations.

The structures were preliminary optimized by the semi-empirical PM3 method and the most stable geometries in vacuum were re-optimized at the B3LYP/6-31G B3LYP/6-31G theory [24, 25].

The results showed that the most stable interface geometry is B-termination, in accord with other theoretical observations.

The MCNP model of the Tokamak Complex uses the most stable MCNP geometry implementations, avoiding the use of universes and macrobodies.