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 ...

let h be a separable hilbert space and let b be the set of bessel sequences in h. by using several interesting results in operator theory we study some topological properties of frames and riesz bases by constructing a banach space structure on b. the convergence of a sequence of elements in b is de_ned and we determine whether important properties of the sequence is preserved under the con...

asymmetric membranes are widely used in many industrial membrane separation processes. the major advantage of membrane filtration over the conventional process is its ability to remove a wider spectrum of particles without using any chemicals. hollow fiber configuration offer many advantages over flat-sheet or tubular membranes. the spinning process of hollow fiber may look simple, yet it is te...

in this project, some new polyaspartimides, (pas)s, have been synthesized form michael addition reaction between new synthetic bismaleimide (bmi) and some aromatic diamines. a characteristic property of this polyaspartimides is a pendent carboxylic group, which introduced to these polymers from new bismaleimide. bismaleimides (bmi) is one of the interesting compounds, which can be self-polymeri...

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...

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

this work is presented in five parts. in the first part preparation of the starting complex [pt(c^n)cl(dmso)], 1, in which c^n = n(1),c(2?)-chelated, deprotonated 2-phenylpyridine, and dmso = dimethylsulfoxide, and its reaction with 1 equiv of the biphosphine ligands bis(diphenylphosphino)amine, dppa, or bis(diphenylphosphino)methane, dppm, to give the complex [pt(c^n)cl(dppa)], 2, or [pt(c^n)c...

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 ...