The stuff left behind sticks to the surface of beads that have a negative atomic charge
until the bed of beads becomes clogged.
distribution analyses show that the title compounds can use N3 to react with metallic ions.
descriptors can reflect molecular chemical reactivity (or intermolecular interactions) (3), (7), (9).
in the range of 8th atom, the atomic charge
is strongly negative, which the chemical shift caused this properties.
in the atomic charge
in the chemicals in the cells in the blood
ADMET Predictor's new partial atomic charge
calculations provide over 50 new descriptors that serve two purposes.
The spring constants and atomic charge
distributions used in these so-called molecular mechanics methods  are calibrated in small molecule systems to reproduce the known structures and infrared spectra in the gas phase and observed thermodynamic properties in the condensed phase.
The effective atomic charge
calculations are also useful to describe the electrostatic potential surfaces of the molecules .
The atomic charge
data in Table-2 show that most of the atomic charge
changes agree with the above-mentioned theoretical deduction, whereas, some of them deviate from it.
One of the most effective applications of quantum chemical calculations is the simulation of effective atomic charges
for molecular structure.
He begins with the atomic properties of one-electron and two-electron atoms, then explains the atomic properties and periodic trends of atoms with more than two electrons, homonuclear diatomic molecules, gaseous alkali metal haloids with ionic bonds, other heteronuclear diatomic molecules with polar covalent bonds, the Lewis cubical atom model, molecular orbital calculations on heteronuclear diatomic molecules (as well as hybridization and estimation of net atomic charges
from calculated electron densities), homonuclear diatomic species of certain second-period elements, structure and bonding (including in simple compounds of the Group 14 elements and those in other Groups), and electron deficient molecules.
Mulliken charges arising from the Mulliken population analysis provides a mean of estimating partial atomic charges
from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method [28,29].