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 paper, scattering of a plane and monochromatic electromagnetic wave from a nano-wire is simulated using surface integral equations. First, integral equationsgoverning unknown fields on the surface is obtained based on Stratton-Cho surface integral equations. Then, the interaction of the wave with a non-plasmonic as well as a palsmonic nano-wire is considered. It is shown that in scatter...

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 ...

objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

Epoxy and dicyclopentadien (DCPD) are two common healing agents, which are introduced into epoxy matrix through encapsulation in order to prepare self-healing composites. In a comparative study, the compatibility of healing agents and epoxy matrix is investigated through experimental tests and DFT calculations. The interaction energy is considered to be the determinative parameter in DFT calcul...

A spectrophotometric study concerning the interaction between Trimethoprim (TMP) ,Sulfamethoxazole (SFMx), as n-donor and 2,3-dichloro-5,6- dicyano-P-benzoquinine (DDQ) and chloranilic acid (CA) as π-acceptor were been performed at 25°C. The results of interaction of CA and DDQwith TMP indicate the formation of a 1:1, 1:2, charge transfer complexes through non equilibrium reactions. In the case...