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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DFT Study of Polyaniline NH3, CO2, and CO Gas Sensors: Comparison with Recent Experimental Data
TL;DR: In this article, the ability of polyaniline emeraldine salt (PANI ES) from 2 to 8 phenyl rings as sensor for NH3, CO2, and CO are studied at UB3LYP/6-31G(d) level of theory.
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A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages
Ali Shokuhi Rad,Khurshid Ayub +1 more
TL;DR: In this article, density functional theory (DFT) calculations have been performed for adsorption of guanine (a nucleobase) on the surface of Al12N12 (AlN), Al12P12(AlP), B12N 12 (BN), and B12P 12 (BP) nano-cages.
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Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals
TL;DR: In this paper, a second-order polynomial fit was applied to the polypyrrole (PPy) to investigate the tunable nature of the dedoping process and the calculated theoretical data showed strong correlation with the recent experimental reports.
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Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages
TL;DR: In this article, the first ever study on boundary crossing barriers for alkali metal atoms through any spherical surface was presented, where the authors evaluated the linear and non-linear optical properties of encapsulated nano-cages.
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Theoretical insight of polypyrrole ammonia gas sensor
Habib Ullah,Khurshid Ayub,Zakir Ullah,Muhammad Hanif,Raziq Nawaz,Anwar-ul-Haq Ali Shah,Salma Bilal +6 more
TL;DR: In this paper, the response mechanism of polypyrrole towards ammonia as sensor was investigated theoretically, and the calculated properties were extrapolated for the polymer (polypyrole) through 2nd order polynomial fit.