نتایج جستجو برای: nbo analysis nano physicalparameters
تعداد نتایج: 2868720 فیلتر نتایج به سال:
This study grouped and systematized the elements that make up non-profit brand orientation (NBO) in an emerging country, as well precede orientation, consequences of, barriers to, implementation of this strategy. The country studied was Brazil. We carried out exploratory quantitative based on theoretical concept with data collected from a questionnaire statements generated qualitative initial r...
many of nonlinear systems in the field of engineering such as nano-resonator and atomic force microscope can be modeled based on duffing equation. analytical frequency response of this system helps us analyze different interesting nonlinear behaviors appearing in its response due to its rich dynamics. in this paper, the general form of duffing equation with cubic nonlinearity as well as paramet...
Using data obtained with the Rossi X-ray Timing Explorer, we report the detection of a 5 Hz quasi-periodic oscillation (QPO) in the bright low-mass X-ray binary and Z source Cygnus X-2 during high overall intensities (the high intensity state). This QPO was detected on the so-called normal branch and can be identified with the normal branch QPO or NBO. Our detection of the NBO is the first one ...
The molecular structure of iridabenzene (C5 H5 Ir)(PH3 )3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that σ(Ir-C2) bo...
In this article, the optimized geometry, IR and UV spectra, frontier orbital analysis, natural bond orbital (NBO) analyses, and thermodynamic parameters of pomalidomide were investigated. The calculated structural parameters and stretching frequencies values are compared with experimentalvalues of the investigated compound. Also, the relations of the thermodynamic functions vs.temperatures were...
statement of the problem addition of metallic nano-particles to composite resins can change their water contact angle purpose the aim of this study was to evaluate the effect of addition of nano-particles of silver and zinc oxide to composite resins on their water contact angle materials and methods this in vitro study was performed on 60 composite resin samples. nano-silver and nano-zinc oxide...
nbo analysis and density functional theory (dft: b3lyp/6-311+g**) based method were used to study the impacts of the anomeric effects (ae) on the conformational properties of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine (1), -thiepine (2) and -selenepine (3). the gibbs free energy difference (geq–gax) values (i.e. δgeq-ax) at 298.15 k and 1 atm between the axial and equatorial conformations inc...
Along with the rapid growth of nanoscience research and the wide application of nanotechnology into various industrial fields, the innovation patterns and co-evolutionary natures of multiple nano industrial sectors have drawn much attention from scholars. Based on a continuously updated nano-publication database, this paper explores the learning and integrative dynamics in nano industrial secto...
Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electr...
Theoretical analysis and Computer simulations have proven to be cost-effective and powerful tools in scientific studies of materials, particularly at nano-scale where synthesis of nano-structures, interpretation of their observed character and exploration of new structures are not always straight forward. We present here fundamental principles of techniques used today for computational simulati...
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