The coefficients of frontier orbitals, molecular electrostatic potential
(MEP) and reactivity indices were also calculated by adopting B3LYP/6-31G (d, p) method.
The electrostatic potential
provides a representative measure of overall molecular charge distribution and offers reliable information about the reactivities of potential interaction sites of the molecules.
Results obtained were: charge distribution, electron total density, molecular orbitals and electrostatic potential
As some of those molecules are rich in sialic acids, their electrostatic potential
can be highly negative, avoiding contacts with some molecules, while permitting some specific interactions, such as that with HN protein.
At this point, the lightning event changes abruptly from developing a high electrostatic potential
voltage to creating a high current magnetic field, just like any other ESD event.
However protons that were born near the door and mirror (the "end regions"), where the electrostatic potential
is elevated, were not all trapped.
While this is not a problem if the charge dissipates as it forms, it can become a serious problem if the electrostatic potential
builds to the point where arcing occurs.
which ensures that the aircraft and the ship are at the same electrostatic potential
, preventing a shock hazard.
Using these models, the electrostatic potential
at the molecular surface of each HLA-DP was calculated and compared.
To model how the charges of individual atoms interact to produce a molecule's electrostatic potential
, or field, researchers solve the so-called Poisson-Boltzmann equation for points throughout the molecule.
To solve for the parasitic capacitances of the gate with respect to the other electrodes, the electrostatic potential
of the FET first must be solved using Poisson's equation for a mixed-dielectric charge-neutral system
The molecular electrostatic potential
(MEP) analysis gave the idea about chemical reactivity and the Mulliken charge analysis gave quantitative estimate of the charges on the atoms.
where <p is the electrostatic potential
, this yields
The molecular modeling package, MacroDox was used to calculate protein charges, determine electrostatic potential
fields around the proteins and run the simulations.
He corrected the incident energy by the value of the nuclear electrostatic potential
at an average radius for the inner shell wave function.