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,...

In conversations between native speakers, words such as ‘same’ and ‘identical’ do not usually cause much difficulty. We take it for granted that others use them with the same sense as we do. If it is unclear whether numerical or qualitative identity is intended, a brief gloss such as ‘one thing not two’ for the former or ‘exactly alike’ for the latter removes the unclarity. In this paper, numer...

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,

The global descriptors of chemical activity: ionization potential IP, electron affinity EA, ?, absolute electronegativity ?, molecular hardness ? and softness S, electrophilicity index ? for cyanides X(CN)k with X=H, Na, K, Ag, Cu, Ca, Hg, Cd, Zn in the gas phase water medium have been determined by taking advantage quantum-chemical computations. To this aim, HOMO LUMO energy levels were calcul...

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...