نتایج جستجو برای: density function theory

تعداد نتایج: 2204479  

پایان نامه :دانشگاه تربیت معلم - تهران - دانشکده علوم 1393

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 ...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه ارومیه 1377

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه فردوسی مشهد - دانشکده علوم 1377

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه یاسوج - دانشکده علوم 1391

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...

پایان نامه :دانشگاه تربیت معلم - تهران - دانشکده ادبیات و علوم انسانی 1393

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...

Journal: :journal of physical and theoretical chemistry 0
mansoureh pashangpour department of physics, islamshahr branch, islamic azad university, islamshahr, iran vahid ghaffari central tehran branch, islamic azad university, tehran, iran

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...

Journal: :iranian journal of chemistry and chemical engineering (ijcce) 2002
yousef ghayeb bijan najafi vahid moeini gholam abbas parsafar

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه سیستان و بلوچستان 1386

چکیده ندارد.

Journal: :iranian journal of analytical chemistry 2015
nosrat madadi mahani fatemeh sabermahani peyman mohammadzadeh jahani nahid jalali

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...

Bijan Najafi, Gholam Abbas Parsafar, Vahid Moeini Yousef Ghayeb

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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