In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...

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...

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 ...

the complex formation reaction between iodine with tetrabutylammonium halides (tbax) has been studied spectrophotometrically in chloroform solution at 25ºc. various aspects of the spectra of iodine in the presence of various concentration of different tetrabutylammonium halides have been discussed in terms of electronic specifications of iodine and halides. in the case of tetrabutylammonium iod...