The Electrical Properties and Band Structure Study of (7, 0)@(14, 0) Double Wall Zinc Oxide Nanotubes (DWZnONTs)

Elsagh, A; Jalilian, Hamidreza; Kianpour, Elham; Mokri, Hediyeh Sadat Ghazi; Rajabzadeh, Mostafa; Moosavi, Matin S.; Amiri, Fateme Ghaemi; Monajjemi, Majid

doi:10.1166/jctn.2015.4341

Cited by 3 publications

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“…The charge density proûles in this study has been extracted from ûrst-principles calculation through an averaging process as described in reference [122][123][124] . The interaction energy for capacitor was calculated in all items according to the equation as follows:…”

Section: Table1: All Electron Densities Of Non-bondedmentioning

confidence: 99%

“…The electron density, electron spin density, electron localization function (ELF), total electrostatic potential (ESP), value of orbital wave-function, electrostatic potential from nuclear atomic charges and localized orbital locator (LOL) which has been defined by Becke and Tsirelson, as well as the exchange-correlation density, correlation hole and correlation factor, and the average local ionization energy using the Multifunctional Wavefunction analyzer have also been calculated in this study [122][123][124] . The contour line map was also drawn using the Multiwfn software 122,124 .…”

Section: Table1: All Electron Densities Of Non-bondedmentioning

confidence: 99%

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Nano Particles @ Calix Arenas Via Aqueous Solution

Dehghani¹

2015

Orient. J. Chem

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The electronic structure and magnetic properties of Al 2 O 3 , GaN and Fe 3 O 4 @ Calix (8) COOH have been studied using ONIOM and DFT methods. The studies focus on how to improve the adsorption of some nano particles solution aqueous for achieving good magnetic and functionalized potential performances. The results revealed that the Fe3O4@ Calix (8) COOH and some of its derivations exhibited better thermodynamic stability. Furthermore, the particle size and magnetic property of the GaN@ Calix (8) COOH nanoparticles can be controlled by the aqueous. The electrical properties such as NMR Shielding, electron densities, energy densities, potential energy densities, ELF, LOL, ellipticity of electron density, eta index and ECP for nanoparticles@ Calix (8)COOH have been calculated.

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Section: Table1: All Electron Densities Of Non-bondedmentioning

confidence: 99%

Section: Table1: All Electron Densities Of Non-bondedmentioning

confidence: 99%

Nano Particles @ Calix Arenas Via Aqueous Solution

Dehghani¹

2015

Orient. J. Chem

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“…Phospholipids act by forming a duallayer, such as a protective and selective barrier, and regulate cell life [6,7]. Considering the importance of membrane phospholipids and its various applications in various fields of science and industry, including chemical sensors, pharmaceutical, cosmetic and pharmaceutical fields, pharmaceuticals, and chemistry, biochemistry and medicine, we use a QM/MM method to study quantum effects solvent on the thickness of membrane phospholipids [8,9]. Computational chemistry includes molecular modeling, computational methods, and molecular design by computer, as well as chemical data and configuration of material synthesis [6,10].…”

Section: Introductionmentioning

confidence: 99%

Quantum study of solvent effect with POPC phospholipid bilayers in a cell membrane and its impact on active and targeted drug delivery

Elsagh

2020

Eurasian Chem. Commun.

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In this study, since the system was relatively large, the modified methods of molecular mechanics and quantum mechanics were used to obtain changes in the thickness of the membrane phospholipids by different solvents. Thus, according to the theory of fluidity Mosaic, the changes that were made due to various solutions and, consequently, the constant change of solution dielectric effect on the thickness of the phospholipid membrane. By comparing these changes, it was found that changes in the width of the inner layers in the vicinity of different solvents, with the shift from this effect, are consistent with the total width of the phospholipid membrane. It seems to be the determining factor in changing the width of the diaphragm against different solvents of the phospholipid inner layer. Accordingly, the depth of membrane thinning was calculated for each solvent in comparison with the water solution, which was reduced by decreasing the solvent dielectric constant, thinning of the solution and the phospholipid membrane, respectively. Thermodynamic functions for the usual solution were calculated using frequency studies and thermodynamic relations. These functions indicate that the system is stable in terms of thermodynamics and stabilizes the desired solution without distorting structural integrity. Hence, these structures can be used as agents for the delivery, exchange, and absorption of materials. The membrane structures studied in this study are used in the mechanism, and drug delivery interactions in the body and the pharmaceutical industry as a channel for the delivery and exchange, and these results can be used in the discussion of intelligent redeploy of drugs and Nano drug. So, paying attention to the operating environment and the thinning factor and the thickness of the membrane increase the reactivity, improve the solubility and delivery of drugs, reduce the dose of the medicine and increase its effectiveness.

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Structural and electronic properties of double-walled zigzag and armchair Zinc oxide nanotubes

sarab

Movlarooy

2023

Chinese Journal of Physics

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The Electrical Properties and Band Structure Study of (7, 0)@(14, 0) Double Wall Zinc Oxide Nanotubes (DWZnONTs)

Cited by 3 publications

References 0 publications

Nano Particles @ Calix Arenas Via Aqueous Solution

Nano Particles @ Calix Arenas Via Aqueous Solution

Quantum study of solvent effect with POPC phospholipid bilayers in a cell membrane and its impact on active and targeted drug delivery

Structural and electronic properties of double-walled zigzag and armchair Zinc oxide nanotubes

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