K
Khurshid Ayub
Researcher at COMSATS Institute of Information Technology
Publications - 422
Citations - 8931
Khurshid Ayub is an academic researcher from COMSATS Institute of Information Technology. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 38, co-authored 294 publications receiving 4942 citations. Previous affiliations of Khurshid Ayub include University of Victoria & Queen's University.
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Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study
TL;DR: In this paper, the hydrogen adsorption on the Germanium and Silicon Zintl clusters within the framework of density functional theory (DFT) has been reported, and the effect of hydrogen adhesion on the EH-L gaps in Zintls clusters is also more pronounced.
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Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases
Satenik Mkrtchyan,Michał Jakubczyk,Suneel Lanka,Suneel Lanka,Muhammad Yar,Khurshid Ayub,Mohanad Shkoor,Michael Pittelkow,Viktor O. Iaroshenko,Viktor O. Iaroshenko,Viktor O. Iaroshenko +10 more
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Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation
TL;DR: In this article, Li2, Na2, K2, and K2 were doped with Al12N12 nanocages for the first time using density functional theory, which significantly reduced the wide HOMO-LUMO energy gap.
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External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs
Fazl-i-Sattar,Arsalan Ahmed,Habib Ullah,Zakir Ullah,Zakir Ullah,Muhammad Tariq,Khurshid Ayub +6 more
TL;DR: In this paper, a photowitchable frustrated Lewis pairs for facile hydrogen recombination is presented, where the rational design principle involves study of proton and hydride affinities of Lewis acid and base functionalities installed on the diarylethene photoswitch pair.
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Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study
Atazaz Ahsin,Khurshid Ayub +1 more
TL;DR: In this article, the geometric, thermodynamic, electronic, and nonlinear optical properties of bimetallic superalkali clusters were studied and it was shown that these clusters are thermodynamically stable with their binding energy per atom ranging from 1.12 to 47.84 kcal−1.