atomic charge
atomic charge
[ə′täm·ik ′chärj] (atomic physics)
The electric charge of an ion, equal to the number of electrons the atom has gained or lost in its ionization multiplied by the charge on one electron.
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A lot of atomic charge algorithms have been used in the comprehension of the red-shift phenomenon, e.g., the Mulliken charges [130-131], the Bader partition [132] supported by the formalism of the Quantum Theory of Atoms in Molecules (QTAIM) [133], Charges from a Electrostatic Potentials using a Grid-Based (ChElPG) [134], or even the Natural Bond Orbitals (NBO) [135].
Predicting the dynamical behaviour of atomic charge states was extremely challenging and took several months on high-performance computers, but ultimately led to success: Not only did the calculations provide a successful description of quantum boiling and the accompanying manifestation of relativity, but they also demonstrate the predictive power of newly developed computational tools for future experiments with strong X-ray free-electron lasers.
The stuff left behind sticks to the surface of beads that have a negative atomic charge until the bed of beads becomes clogged.
where N is the number of atoms, [r.sub.ij] is the distance between atoms i and j, [A.sub.i] can be any atomic property of atom i such as atomic number, mass, partial atomic charge, or atomic polarizability, and s is a reciprocal distance.
Atomic charge distribution analyses show that the title compounds can use N3 to react with metallic ions.
This spot is right in that the atomic is that has the most chemical shift.in the range of 8th atom, the atomic charge is strongly negative, which the chemical shift caused this properties.the figure of isotropic determinant for gallic acid ,denoted that the most chemical shift is belong to oxygen atoms numer 5,7,9,11and 12.
in the atomic charge in the chemicals in the cells in the blood
The spring constants and atomic charge distributions used in these so-called molecular mechanics methods [1] 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 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.
New ways to estimate partial atomic charges have been added for calculations with spin-orbit coupling.
The docking of each ligand against the receptors was done five times: twice in Molegro first using the quantum Mulliken atomic charges for all atoms of each ligand (subsequently referred to as Molegro-QC) and second using the predicted atomic charges from the Molegro package (referred to as Molegro).
The calculations of the condensed Fukui functions and dual descriptor are done by using the Chemcraft molecular analysis program to extract the Mulliken population analysis (MPA), natural population analysis (NPA), and Hirshfeld population analysis (HPA) atomic charges [38] beginning with single-point energy calculations involving the MN12SX density functional that uses the Def2TZVP basis set in line with the SMD solvation model and water and dioxane utilized as solvents.
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