نتایج جستجو برای: electronic properties
تعداد نتایج: 1062855 فیلتر نتایج به سال:
in this research dft/b3lyp method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of cun (n=3–10) clusters for clarifying the effect of sizeon the properties. through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...
The molecular properties known to play an essential role in drug-receptor interaction of substructures models of bioactive molecules have been studied using chemical quantum calculations. 1,4-diformyl-piperazine and 1,4-dithionyl-piperazine have been used as models to probe conformational behaviors and some electronic properties of substructure of some tri-substituted piperazine showing dual an...
The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pres...
Density Functional Theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of Benzyne-Based Chromophores at B3LYP/6-31G(d,p) level. The effects on the hyperpolarizabilities of various donor and acceptor substituent (H, F, Cl, Br, Me, NH2, OH, NH3+, COOH, CHO, CN, NO,NO2 ) were studied. The results reveale...
Electron-phonon coupling parameters are calculated for La2-x BaxCuO4 cuprate superconductor in a wide range of dopings, from undoped to overdoped compounds. In this study we aim to study the quality of such calculations based on DFT method so, the results of σ GGA+U electronic structure calculations are also investigated. The obtained value for electron-phonon coupling is in the same order of p...
In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6), ...
the purpose of this paper was to review the commercially available periodontal dressings, their physical and chemical properties, biocompatibility and therapeutic effects. electronic search of scientific papers from 1956 to 2012 was carried out using pubmed, scopus and wiley interscience search engines using the searched terms periodontal dressing, periodontal pack. numerous in vitro and in viv...
Series of novel dichromophoric cyanine dyes based on 2-aminobenzothiazoles and 3-amino-1,2,4 -triazole have been synthesized in high yields. All the dyes have been classified as disperse dyes. Besides their electronic spectroscopic properties, high dye-uptakes on polyester, excellent fastness properties, highly extinction coefficients, and broad solvatochromic effects have been observed in thes...
Designing optimal microstructures for solid oxide fuel cell (SOFC) electrodes is complicated due to the multitude of electro-chemo-physical phenomena taking place simultaneously that directly affect working conditions of a SOFC electrode and its performance. In this study, a new design paradigm is presented to obtain a balance between electrochemical sites in the form of triple phase boundary (...
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