Sentence examples for molecules are calculated from inspiring English sources

Based on the density functional theory, the specific dipole moment values of the chromophore molecules are calculated.

The lateral forces exerted on a substrate by a layer of end-grafted polymer molecules are calculated on the basis of simple scaling arguments.

The interactions between the carbon atoms and the oxygen atoms of the water molecules are calculated by the Lennard-Jones (LJ) potential with the main parameters σ CO = 3.28218 Å and ε CO = 0.11831 kcal mol-1.

In the case of free radical polymerization reactions, computation times may be reduced if the chain length of the polymer molecules are calculated from the lifetimes of the radicals.

The diffusion coefficients of the gas molecules are calculated and found to be dependent of the amount and distribution of the water in the system and of the size of the penetrant.

In this study, the molecular descriptors for the 48 molecules were calculated by the second development software based on the calculator plugins, which is a product of ChemAxon [ 34].

The theoretical charge distributions for the template and some potential interfering molecules were calculated.

Relaxation times of auxin molecules were calculated using MestReC NMR Processing (v. 4.9.9.9) and Origin (v.6.1) software.

The binding energies of the hydration shell with six water molecules were calculated.

Further, the hepatotoxicity level of all the molecules were calculated, the molecules with liver toxic nature were filtered out.

The 3D atomic coordinates of the lower energy conformation for the provided molecules were calculated using CORINA [57].