Výsledky vyhledávání - "Khaled E. El-Kelany"

Akademický článek

Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity

Autor: Safinaz H. El-Demerdash, Shaimaa F. Gad, Ibrahim M. El-Mehasseb, Khaled E. El-Kelany

Publikováno v: Heliyon, Vol 9, Iss 10, Pp e20542- (2023)

This work uses ab-initio CBS-QB3 and density functional theory (B3LYP) to analyze the structure, stability, and aromaticity of all isosteric nitrogen-boron pyrroles. The mono-NB unit substituted group of the isosteric NB pyrrole has four isosteres, w

Externí odkaz: https://doaj.org/article/436cdd2d223a48a8b3c1f7fa93938847

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The role of the A monovalent cation in the AVF3 perovskite series. A quantum mechanical investigation

Autor: Fabien Pascale, Neveen I. Atallah, Khaled E. El-Kelany, Klaus Doll, Roberto Dovesi

Publikováno v: Physical Chemistry Chemical Physics. 25:12961-12973

The relative stability of various phases of five AVF3 compounds (A = Li, Na, K, Rb and Cs) is investigated starting from the cubic (C) Pm3̄m (221) prototype structure, with five atoms (one formula unit) in the primitive cell.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::14d7a5e752a80df122a3fb63de3ecd86
https://doi.org/10.1039/d3cp00181d

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Geometrical Stability and Nonlinear Optical Properties of Crystallogen and Pnictogen Fullerene Analogues

Autor: Mohamed L. AbouYoussef, Maged El-Kemary, Roberto Dovesi, Khaled E. El-Kelany

Publikováno v: The Journal of Physical Chemistry A. 127:6-17

The linear and nonlinear optical (NLO) properties of fullerene and fullerene-like structures, including crystallogen and pnictogen elements, are computed quantum mechanically. The tensors of optical polarizability, α, and second hyperpolarizability,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::514d29f973e6ac8c095a45b914b1d6a1
https://doi.org/10.1021/acs.jpca.2c04677

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Phenyl-Modified Carbon Nitride Quantum Nanoflakes for Ultra-Highly Selective Sensing of Formic Acid: A Combined Experimental by QCM and Density Functional Theory Study

Autor: Maged El-Kemary, Naoki Fukata, Hamza El-Hosainy, Nagy L. Torad, Yusuke Ide, Rafat Tahawy, Jongbeom Na, Khaled E. El-Kelany, Mohamed Esmat, Jonathan P. Hill, Yusuke Yamauchi, Xiaogang Zhang, Watcharop Chaikittisilp

Publikováno v: ACS Applied Materials & Interfaces. 13:48595-48610

Formic acid (HCOOH) is an important intermediate in chemical synthesis, pharmaceuticals, the food industry, and leather tanning and is considered to be an effective hydrogen storage molecule. Direct contact with its vapor and its inhalation lead to b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e541ed1ab3179a83cd5fcc67ad053d58
https://doi.org/10.1021/acsami.1c12196

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A wirelessly multi stimuli-responsive ultra-sensitive and self-healable wearable strain sensor based on silver quantum dots of 3D organo-hydrogel nanocomposites

Autor: Hend A. Alkabes, Khaled E. El-Kelany, Samar Elksass, Maged El-Kemary

Publikováno v: Journal of Materials Chemistry C. 9:17291-17306

Novel multifunctional flexible strain sensors with enhanced properties have become an urgent requirement to comprehensively study the challenges of monitoring the full-range of human activities. Herein, we developed a stretchable strain sensor 3D nan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f7cd17b394bf9ea68c0fcf76dd6ba773
https://doi.org/10.1039/d1tc04233e

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