in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...

nanotechnology is a general term which is related with field of all advanced science term that generally predicates with all modern technologies which consider nanoscales. improvement in the quality of products by adding some nanoparticles and study of their behavior in the presence of these nanoparticles have been obtained in many researches. on the other hand numerous demands for sowing ...

in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...

in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...

among the low–dimensional allotropes of carbon, nanotubes and graphene have attracted very much attention from nano–science and nanotechnology specialists. they have been proposed as building blocks in nanometer device engineering. however, these structures are not defect–free. in this thesis, we focused on defective carbon nanotubes and graphene, and studied the effect of couple of very common...

some new water-soluble schiff base complexes of na2[m(5-so3-1,2-salophen)].nh2o; (5-so3-1,2-salophen = n,n’-bis(5-sulphosalicyliden)-1,2-phenylendiamine); na2[m(5-so3-2,3-salpyr)(h2o)n].2h2o; (5-so3-2,3-salpyr = n,n’-bis(5-sulphosalicyliden)-2,3-diaminopyridine); and na2[m(5-so3-3,4-salbenz)(h2o)n].nh2o; (5-so3-3,4-salbenz = n,n’-bis(5-sulphosalicyliden)-3,4-diaminobenzophenon); where m = cu, n...

a novel acrylic acid-functionalized fe3o4 magnetic nanoparticle with a core-shell structure was developed for utilization as a heterogeneous organosuperacid in chemical transformations. the structural, surface, and magnetic characteristics of the nanosized catalyst were investigated by various techniques such as transmission electron microscopy (tem), thermogravimetric analysis (tga), and ft-ir...

in this thesis protic and aprotic ammonium-based ionic liquids were synthesized and their surface tensions were measured in the range of 298-373k. the protics are alkyl ammonium-based ils with the carboxylate (formate, acetate, propionate) anion and aprotics are quaternary ammonium-based ils with bis(trifluoromethylsulfonyl)imide anion. capillary rise method was used for surface tension measure...