Chemical Reactivity Theory (CRT) contains reactivity indices defined as first and second derivatives of ground-state properties with respect to electron number such as the electronegativity and the hardness. This necessitates use of the Perdew, Parr, Levy, and Balduz (PPLB) version of noninteger density-functional theory (NIDFT) to provide a basis for CRT in DFT. However, the PPLB NIDFT yields ...

We investigate the effect of O impurities on the thermoelectric properties of ZnSe from a combination of first-principles and analytic calculations. It is demonstrated that dilute amounts of O impurities introduce peaks in the density of states (DOS) above the conduction band minimum, and that the charge density near the DOS peaks is substantially attracted toward O atoms due to their high elec...

We are introducing an alternative analytical expression to the electronegativity difference (∆χ) as a function of charge ge, g is factor, fraction electronic devoted bond and e elementary charge, packing factor (p) effective atomic number (Zeff) binary ionic solids, by using very basic Coulomb interaction, modified introduction p, relationship between electric dipole moment (µ) ∆χ in Debye unit...

Partial atomic charges describe the distribution of electron density in a molecule, and therefore they provide clues regarding the chemical behaviour of molecules. Atomic charges are frequently used in molecular modelling applications such as molecular dynamics, docking, conformational searches, binding site prediction, etc. Recently, partial atomic charges have also become popular chemoinforma...

The molecular descriptors family on structure activity relationships methodology was applied on ten cyclic organophosphorus compounds in order to predict theirs molar refraction. A number of 107692 significantly different MDF members enter into a multiple linear regression analysis. A pair of descriptors (lGDmSMt, lAmrfEt), which have the best performing ability in prediction of molar refractio...

The inhibition potential of four Quinoxaline derivatives namely 1,4-dihydroquinoxaline-2,3dione, (3E)-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H)-one, 1-[(2E)-3-oxo-3,4dihydroquinoxalin-2(1H)-ylidene]urea and 1-[(2E)-3-oxo-3,4-dihydroquinoxalin-2(1H)ylidene]thiourea have been investigated against mild steel in 1M H2SO4 solution using conventional weight loss, electrochemical impedance spectro...

A quantitative structure-property relationship (QSPR) study based on multiple linear regression (MLR) and artificial neural network (ANN) techniques is carried out to investigate the retention time behavior of some pesticides on the DB-5ms fused-silica column in gas chromatography. Five descriptors selected in the MLR model are: first component WHIM index (E1v), highest eigenvalue n.7 of burden...