Sentence examples for molecules were calculated from inspiring English sources

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.

The detonation velocities and pressures of all molecules were calculated by Kamlet Jacobs equations based on molecular density and heat of detonation.

The driving force for electron injection (ΔGinject) and dye regeneration (ΔGreg), excited state life time and open-circuit voltage (eVOC) of designed dye molecules were calculated.

From a simulated lineshape analysis, the ratios of rotating to stationary water molecules were calculated as a function of temperature and water content.

Steady-state energy distribution functions for the hot nitrogen atoms and molecules were calculated vs. altitude in the thermosphere-exosphere transition region.

Through Surflex-Dock calculations, the estimated –log10Kd of each reference molecules was calculated and listed in Table 1.

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.

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.