نتایج جستجو برای: Density function theory
تعداد نتایج: 2204479 فیلتر نتایج به سال:
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 ...
the methods which are used to analyze microstrip antennas, are divited into three categories: empirical methods, semi-empirical methods and full-wave analysis. empirical and semi-empirical methods are generally based on some fundamental simplifying assumptions about quality of surface current distribution and substrate thickness. thses simplificatioms cause low accuracy in field evaluation. ful...
this thesis deals essentially (but not from all aspects) with the extension of the notion of semigroup compactification and the construction of a general theory of semitopological nonaffine (affine) transformation semigroup compactifications. it determines those compactification which are universal with respect to some algebric or topological properties. as an application of the theory, it is i...
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...
abstract target-oriented approaches to translation studies are regarded as recent theories of translation. one of the most famous theories among these approaches is descriptive translation studies presented by toury (1995). this theory gives a new dimension to translation studies and gives importance to the descriptive rather than prescriptive studies. it also identifies three sets of transla...
we have investigated structure and electronic properties of au and si liner chains using the firstprinciplesplane wave pseudopotential method. the transport properties and conductance of these twoliner chains are studied using landauer approaches based on density functional theory (dft). weobtain density of states and band gap using kohn-sham and wannier functions as well as quantumconductivity...
a new correlation function for the calculation of viscosity for five typical supercritical gases is presented using the rainwater-friend and modified enskog theory. it is shown that by using accurate value for the thermal pressure and co-volume in the modified enskog theory, this correlation function is suitable for calculation of the viscosity of supercritical gases, without any density and te...
چکیده ندارد.
the quantitative structure–activity relationship of a series of novel thiazoline derivatives with anticancer activity has been studied by using the density functional theory by b3lyp/ 6-31g. descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. multiple linear regressions were employed to model the relationships between molecular descriptors and biolog...
A new correlation function for the calculation of viscosity for five typical supercritical gases is presented using the rainwater-Friend and modified Enskog theory. It is shown that by using accurate value for the thermal pressure and co-volume in the modified Enskog theory, this correlation function is suitable for calculation of the viscosity of supercritical gases, without any density an...
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