K
Khaled E. El-Kelany
Researcher at Kafrelsheikh University
Publications - 20
Citations - 211
Khaled E. El-Kelany is an academic researcher from Kafrelsheikh University. The author has contributed to research in topics: Graphene & Basis set. The author has an hindex of 8, co-authored 20 publications receiving 131 citations. Previous affiliations of Khaled E. El-Kelany include University of Turin & Minia University.
Papers
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Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: A theoretical investigation
Sara M. Elgengehi,Sabry El-Taher,Mahmoud A. A. Ibrahim,Jacques K. Desmarais,Khaled E. El-Kelany +4 more
TL;DR: In this article, the geometrical and electronic parameters for the interaction of two toxic heavy metals, namely: cadmium (Cd) and lead (Pb), on graphene and graphene oxide (GO) surfaces are investigated by using local Gaussian type basis sets and the hybrid PBE0 functional as implemented in the CRYSTAL code.
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Piezoelectric, elastic, structural and dielectric properties of the Si 1−x Ge x O 2 solid solution: a theoretical study
TL;DR: The piezoelectric properties of the Si1-xGexO2 solid solution are found to increase with x, with a similar quasi-linear behavior to that of the structural distortion of the solid solution.
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Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.
Nicolás Otero,Panaghiotis Karamanis,Khaled E. El-Kelany,Michel Rérat,Lorenzo Maschio,Bartolomeo Civalleri,Bernard Kirtman +6 more
TL;DR: In this paper, the microscopic electronic dipole-dipole polarizabilities (static and dynamic) of borazine (B3N3) doped graphenes in zero and two dimensions were investigated.
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Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization
Khaled E. El-Kelany,Khaled E. El-Kelany,Philippe Carbonniere,Alessandro Erba,Jean-Marc Sotiropoulos,Michel Rérat +5 more
TL;DR: In this paper, a rationalization of the physical and chemical parameters which most affect the out-of-plane piezoelectricity of functionalized graphene is reported, which reveals the dominant character of the nuclear over electronic contribution.
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The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
Simone Salustro,Francesco Silvio Gentile,Alessandro Erba,Philippe Carbonniere,Khaled E. El-Kelany,Roberto Dovesi +5 more
TL;DR: In this article, the six possible VNxHy defects in diamond were investigated at the quantum mechanical level by using the periodic supercell approach (64 atoms), an all electron Gaussian-type basis set, and hybrid functionals.