abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...

seismic retrofit strategies have been developed in the past few decades following the introduction of new seismic provisions and the availability of advanced materials and methods. it can be observed that new approaches to deal with more lateral forces are more innovative and more energy absorbent. in line with this, there is a growing trend toward the use of steel shear walls as a system with ...

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 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...

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...

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...

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...

in this thesis a calibration transfer method is used to achieve bilinearity for augmented first order kinetic data. first, the proposed method is investigated using simulated data and next the concept is applied to experimental data. the experimental data consists of spectroscopic monitoring of the first order degradation reaction of carbaryl. this component is used for control of pests in frui...