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Scientific Reports|June 14, 2026
Effect of the nature of cation of ionic liquid on the CO2 conversion to cyclic carbonates-a theoretical studyAnnum Ahsan, Hadiqa Sahar, Khurshid AyubJournal of Molecular Graphics & Modelling|October 4, 2020
Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT studyAtazaz Ahsin, Akhtar Ali, Khurshid AyubRSC Advances|September 21, 2022
Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibitionAyesha Mukhtar, Sehrish Sarfaraz, Khurshid AyubRSC Advances|September 12, 2022
Two state "ON-OFF" NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT studyTamseela Bibi, Tabish Jadoon, Khurshid AyubJournal of Molecular Modeling|September 28, 2017
An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytesHasnain Sajid, Tariq Mahmood, Khurshid AyubPhysical Chemistry Chemical Physics : PCCP|July 5, 2016
An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phasesFatima Wasim, Tariq Mahmood, Khurshid AyubRSC Advances|January 5, 2026
Comparative DFT analysis of CO2 cycloaddition with ionic liquids in encapsulated and free statesAnnum Ahsan, Ahmed Lakhani, Khurshid AyubRSC Advances|April 15, 2022
Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT studyAtazaz Ahsin, Ahmed Bilal Shah, Khurshid AyubRSC Advances|May 6, 2022
The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosivesMuhammad Yar, Muhammad Ali Hashmi, Khurshid AyubJournal of Molecular Graphics & Modelling|March 16, 2021
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applicationsNaveen Kosar, Hira Tahir, Khurshid Ayub, et al.Pageof 20