نتایج جستجو برای: density of states doss

تعداد نتایج: 21228583  

Journal: :international journal of nano dimension 0
amirali abbasi molecular simulation laboratory (msl), azarbaijan shahid madani university, tabriz, iran.سازمان اصلی تایید شده: دانشگاه شهید مدنی (azarbaijan shahid madani university)سازمان های دیگر: 2 computational nanomaterials research group, azarbaijan shahid madani university, tabriz, iran 3 department of chemistry, faculty of basic sciences, azarbaijan shahid madani university, tabriz, iran jaber jahanbin sardroodi molecular simulation laboratory (msl), azarbaijan shahid madani university, tabriz, iran.سازمان اصلی تایید شده: دانشگاه شهید مدنی (azarbaijan shahid madani university)سازمان های دیگر: 2 computational nanomaterials research group, azarbaijan shahid madani university, tabriz, iran 3 department of chemistry, faculty of basic sciences, azarbaijan shahid madani university, tabriz, iran

we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

پایان نامه :دانشگاه تربیت معلم - تهران - دانشکده ادبیات و علوم انسانی 1391

abstract global financial crisis has created too many problems in relations among governments. among these problems, the issue of global monetary management, more than every time in the past four decades, has been moved in the center of international economic attentions. a problem which is specially known with the monetary hostility between united states and public republic of china. where ar...

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...

جلالی‌اسدآبادی, سعید, قاسمی‌خواه, اسماعیل,

This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT), employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE) method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه پیام نور - دانشگاه پیام نور استان تهران - دانشکده زیست شناسی 1388

abstract chickpea is weak in competition of weeds that damages to it at between 40 t0 60 percent. kermanshah province is one of the most important region for chickpea fields in iran. for these reosons, weed management is necessary in this crop. in order to evaluate of herbicides and stubble control on broad leave weeds control in chickpea. experiment was conducted in agricultural research stat...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه تربیت مدرس - دانشکده منابع طبیعی 1391

in this study, the effects of oleothermal modification on physical and mechanical peroperties of fir wood (abeis sp.) blocks were examined. at first, some blocks of fir wood with 5 × 20 × 120 cm dimensions were prepared. the blocks were treated in soybean oil. the effects of 3 factors such as treatments temperature (180and 200 °c), holding time (12 and 15 h) and initial moisture content of wood...

We have performed a density functional theory investigation on the structural and electronic properties of pristine and Nitrogen-doped TiO2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. We have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه لرستان - دانشکده علوم پایه 1389

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 ...

Journal: :international journal of bio-inorganic hybrid nanomaterials 0

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

Journal: :international journal of nano dimension 0
n. syarif department of chemistry, faculty of mathematics and natural sciences, university of indonesia, indonesia. department of chemistry, faculty of mathematics and natural sciences, sriwijaya university, indonesia.

graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (lda). band structures and density of states for the propose carbon 3d models are reported. a finite energy gap and...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید