نتایج جستجو برای: electronic density of state
تعداد نتایج: 21257002 فیلتر نتایج به سال:
چکیده ندارد.
Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the interaction effects of Tyrosine on Graphene was investigated through attachmentto three different base positions. Different parameters such as energy levels, the amount ofChemical Shift in ...
In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of act...
this study is an outlook of iranians religious practices and customs in eras such as nasser one. it attempts to answer the main question, "religious practices and ceremonies in the society during naseri ruling" and other subsidiary questions with scientific and historical theories. iran was a traditional and religious community . people abided by their religious practices and duties within reli...
In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of act...
utopia has, for four centuries, accompanied that hope of progress and that striving for betterment. it now straggles against a widespread sense that this has been an illusion, or an impossible dream. the utopian idea can never entirely disappear, but utopia as a form of the social imagination has clearly weakened. if it cannot instill its vision in the public consciousness, the consequences...
We explore the important role of the strong electron-phonon interaction in high temperature superconductivity through the study of the results of some important experiments, such as inelastic neutron and X-ray scattering, angle resolved photoemission spectroscopy, and isotope effects. We also present our computational results of the eigenvalues and eigenvectors of the Ag Raman modes, and the ...
in this thesis, using concepts of wavelets theory some methods of the solving optimal control problems (ocps). governed by time-delay systems is investigated. this thesis contains two parts. first, the method of obtaining of the ocps in time delay systems by linear legendre multiwavelets is presented. the main advantage of the meth...
Topological analysis of the electronic charge density is introduced as a new tool for studying the electronic properties of the materials. In this method, the eigen values of the Hessian matrix of the electronic charge density as an scalar field are used to estimate the strength of the atomic bonds. We employ this method to study the half-metallic phase transition of MnAs in zinc blende structu...
a second virial coefficient correlation suitable for two different temperatures ranges, (t*)-2£180 and (t*)-2>180, where t* is rt/dhvap is presented. the equation of state can be calculated for different, complicated non-polar, and slightly polar liquid mixtures at any temperature over the range from ttp to tc and up to high pressures. the latent heat of vaporization and density at the triple p...
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