Sentence examples for calculation of charges from inspiring English sources

Further post-processing can cover the addition of a solvent model, calculation of charges and frequencies, formatting of checkpoint files and definition of new job files for subsequent time-dependent DFT calculations.

The simulation steps include: generation of the initial charge distribution in the detector volume, transport of generated charge in the detector volume, calculation of charges induced in the readout strips, discrimination of noisy electronic signals, and finally determination of the count efficiency vs. photon position as a function of the discrimination threshold.

Electrostatic interactions were calculated using an in house program (ELECINT, R.N. Miguel, unpublished) using a dielectric constant distance dependent for electrostatic field calculation and pH = 7.4 for the calculation of charges of side chain atoms of charged residues using the Henderson-Hasselbalch equation.

For calculation of billing charges, some pertinent information on the physical structure of the provider's cloud and charging policies are required.

Then sensing mechanism of sensor is analyzed with calculation of charge transfer by Mulliken Pop analysis.

The following illustrates the calculation of charge storage capacity per AuNP.

It should be noted that in this formula, only the longitudinal acoustic phonon scattering is included in the calculation of charge mobility.

UsingNevaluations of the Green's function, the Fermi density operator can be approximated, subject to a given precision, in the energy interval with β ∝ N. The presented method may become especially useful for electronic structure calculations involving the calculation of charge densities, but it may also find other applications in, e.g., signal processing and numerical linear algebra.

Since rundown affects plateau currents and desensitization of H123 more effectively than those of M123, the calculation of charge thus represents a very sensitive parameter for receptor activity.

The total energy of the charged defective systems were corrected[ 26] to account for: alignment of the electrostatic potential between the bulk and the defective supercells; finite size effects in the calculation of charged impurities; band filling by defect levels resonant in the band edges.

Several criteria were considered for the ionic approximation: 1) Extrapolation of the bond's polarity; a) from the electronegativity difference, b) from the dipole moment, c) from quantum-chemical calculations of charges.