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...

The binding data for the interaction of SDS with HI, in aqueous solution at various ionic strengths have been measured by equlibrium dialysis, and investigated spectroscapicaliy. The effect of charge density on the interaction is shown to be of considerable interest. The presence of NaCl causes conformational changes on the structure of HI; whereas this phenomena seems to become more intens...

stability of the π-π stacking interactions in the ben||n-substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben is benzene and || denotes π-π stacking interaction, and n-substituted-coronene is coronene molecule which substituted with different number of n atoms). the results reveal simultaneous effects of structure and number of heteroatom on th...

an improved mit bag model with hyper central interactions is used to calculate the staticproperties of hadrons containing u, d, s and c quarks. we present a theoretical approach to the internalstructure of three-body hyper central interacting quarks in a hadron, in which we take hadron as a bag.we discuss a few of the results obtained using a six-dimension harmonic oscilator (h.o) potential, ha...

conclusions consequently, small diameter scnt interaction with nucleic acid bases is noncovalent. also, the results revealed that small diameter scnt interaction especially scnt (4, 4) with nucleic acid bases can be useful in practical application area of biomedical fields such detection and drug delivery. objectives hence, the quantum mechanics (qm) method based on ab initio was used for this ...