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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Storage and permeation of hydrogen molecule, atom and ions (H+ and H−) through silicon carbide nanotube; a DFT approach
TL;DR: In this article, the authors measured the kinetic barriers for the passage of hydrogen atom, ions and molecule through nanotube via scanning potential energy surface (DFT) method and analyzed the energy gap between highest occupied and lowest unoccupied molecular orbitals gap (GH-L) and the density of state spectra.
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Theoretical and experimental investigation of CO2 capture through choline chloride based supported deep eutectic liquid membranes
Manzar Ishaq,Mazhar Amjad Gilani,Faizan Ahmad,Zobila Muhammad Afzal,Ifra Arshad,Muhammad Roil Bilad,Khurshid Ayub,Asim Laeeq Khan +7 more
TL;DR: In this article, deep eutectic solvents (DESs), possible substitutes to ionic liquids (ILs), were used as material to synthesize novel supported liquid membranes (SLMs).
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Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach
Sana Qureshi,Misbah Asif,Hasnain Sajid,Mazhar Amjad Gilani,Khurshid Ayub,Muhammad Arshad,Tariq Mahmood +6 more
TL;DR: In this article , the sensing behavior of pure heptazine-C 3 N 4 toward harmful chemical warfare agents (CWAs) is investigated using DFT calculations to investigate the adsorption behavior of C 3 N4 toward various harmful and toxic CWAs including formaldehyde (OCH 2 ), thioformaldehyde (SCH 2), phosgene (OCCl 2 ), and thiophosgenes (SCCl 2 ).
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Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications
Saira Khan,Riaz Hussain,Abdul Sattar,Mohammed A. Assiri,Muhammad Imran,Ajaz Hussain,Mirza A. Yawer,Muhammad Yasir Mehboob,Sajjad Hussain Sumrra,Muhammad Khalid,Khurshid Ayub +10 more
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Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response.
Saima Khan,Mazhar Amjad Gilani,Sajida Munsif,Shabbir Muhammad,Shabbir Muhammad,Ralf Ludwig,Khurshid Ayub +6 more
TL;DR: In this article, a density functional theory analysis of exo-and endo-hedrally doped Zn12O12 nanocages was performed for geometric, electronic and nonlinear optical response.