In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...

potassium alanate is one of the goal candidates for hydrogen storage during past decades. in this report, initially the density functional theory was applied to simulate the electronic and structural characteristic of the experimentally known kalh4 complex hydride. the relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

The hypothesis that the electronic density distribution in a molecule is qualitatively similar to the nuclear potential is shown . to be in error in at least two cases-oxirane and cubane-although it does hold true in a' number of other systems. Its emphasis upon the dominant role played by electrostatic internctions with the nuclei is consistent with some approximate molecular energy formulas. ...

We analyze and interpret resonant Raman-Brillouin scattering by folded acoustic vibrations in short-period GaAs/AlAs superlattices. Analysis of the spectra and their resonance behavior is performed using a RamanBrillouin electronic density constructed by combining thousands transitions between electronic eigenstates of the system according to their weight in the light-scattering process. We sho...

We report 13C magic angle spinning NMR observation of photochemically induced dynamic nuclear spin polarization (photoCIDNP) in the reaction center (RC) of photosystem II (PS2). The light-enhanced NMR signals of the natural abundance 13C provide information on the electronic structure of the primary electron donor P680 (chlorophyll a molecules absorbing around 680 nm) and on the pz spin density...

The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-dimensional visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. In this ...

background: score worksheets have been extracted for phd candidates in epidemiology, microbiology and parasitology for the academic year of 1386-87. the main objective in this study is the impact and importance of different subjects on the discrimination results of admission. methods: extracted scores from worksheets are analyzed by minitab15 statistical toolbox. the regression values of differ...