influence of aluminum, gallium, indium- doping on the boron-nitride nanotubes (bnnts) investigated with density functional theory (dft) and hartreefock (hf) methods. for this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (giao) approch. in the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure. Recently, it has started being used for the calculation of other reactivity descriptors and for the development of polarizable and reactive force fields. For such applications, it is of in...

2014 Several inconsistencies contained in a paper (1969) by Van Vechten on interband energy calculation of covalent solids are discussed. In particular it is shown that energy gaps corresponding to E0, E1 and E2 can not be fitted to an expression of type Eg2 = Eh2 + C2, whether there is a d-core or not. LE JOURNAL DE PHYSIQUE TOME 35, FÉVRIER 1974,

This paper presents a new explanation of the width gamma-ray spectra based on Rahm's electronegativity scale. quantitatively proves, for first time, that positrophilic electrons in positron-electron annihilation process are exactly valence electrons. suggests replacement Full Width at Half Maximum (FWHM) with newly defined physical quantity Average Doppler Shift (ADS). Both FWHM and ADS light e...

Inspired by the distinguished regulated photochemical and photophysical properties of 2-(2′-hydroxyphenyl)benzazole derivatives, in this work, novel bis(2′-benzothiazolyl)hydroquinone (BBTHQ) fluorophore is explored, looking at its photo-induced behaviors associated with different substituted atomic electronegativities, i.e., BBTHQ-SO, BBTHQ-SS BBTHQ-Se compounds. From structural changes, infra...

In formulating chemical-reactivity theory (CRT) so as to give it a deep foundation in density-functional theory (DFT), Parr, his collaborators, and subsequent workers have introduced reactivity indices as properties of isolated reactants, some of which are in apparent conflict with the underlying DFT. Indices which are first derivatives with respect to electron number are staircase functions of...