نتایج جستجو برای: ensity functional theory
تعداد نتایج: 1318135 فیلتر نتایج به سال:
the present study aims to investigate the system of the visual transitivity by analyzing the images of american english file (2014) and cutting edge (2005) series based on halliday’s (1976) systemic functional linguistics and kress and van leuween’s (1997-2006) social semiotics. the system of visual transitivity refers to a type of process which determines how represented participants are label...
As the most active plateau on the Earth, the Qinghai-Tibet Plateau (TP) has a complex crust–mantle structure. Knowledge of the distribution of such a structure provides information for understanding the underlying geodynamic processes. We obtain a three-dimensional model of the density of the crust and the upper mantle beneath the TP and surrounding areas from height anomalies using the Earth G...
in this study, the vibration behavior of functional graded (fg) circular and annular nanoplate embedded in a visco-pasternak foundation and coupled with temperature change is studied. the effect of in-plane pre-load and temperature change are investigated on the vibration frequencies of fg circular and annular nanoplate. to obtain the vibration frequencies of the fg circular and annular nanopla...
the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...
despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. hence, this article describes a dens...
objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...
stabilizations and atomic level quadrupole coupling constant (cq) properties have been investigated for graphene–like monolayers (g–monolayers) of boron nitride (bn), boron phosphide (bp), aluminum nitride (aln), and aluminum phosphide (alp) structures. to this aim, density functional theory (dft) calculations have been performed to optimize the model structures and also to evaluate the cq para...
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...
to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...
density functional theory ,(dft) calculations have been performed to investigate the properties ofcarbon decorated (c-decorated) models of boron nitride (bn) nanocones. to this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the c-decorated models. theresults indicated that dipole moments and energy gaps could reveal the effects of c-decorations onthe pro...
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