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Hasnain Sajid
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Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses
S Khan, H Sajid, K Ayub, T Mahmood
Journal of Molecular Liquids 316, 113860, 2020
902020
Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)
H Sajid, K Ayub, M Arshad, T Mahmood
Computational and Theoretical Chemistry 1163, 112509, 2019
822019
High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: a density functional theory study
H Sajid, T Mahmood, K Ayub
Synthetic Metals 235, 49-60, 2018
802018
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study
H Sajid, F Ullah, K Ayub, T Mahmood
Journal of Molecular Graphics and Modelling 97, 107569, 2020
742020
Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings
H Sajid, K Ayub, T Mahmood
New Journal of Chemistry 44 (6), 2609-2618, 2020
652020
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study
S Khan, H Sajid, K Ayub, T Mahmood
Journal of Molecular Graphics and Modelling 100, 107658, 2020
502020
High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study
H Sajid, S Khan, K Ayub, T Mahmood
Microporous and Mesoporous Materials 299, 110126, 2020
502020
A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (n CTs)
H Sajid, K Ayub, T Mahmood
New Journal of Chemistry 43 (35), 14120-14133, 2019
482019
An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes
H Sajid, T Mahmood, K Ayub
Journal of Molecular Modeling 23, 1-18, 2017
482017
Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: a first principle approach
N Sattar, H Sajid, S Tabassum, K Ayub, T Mahmood, MA Gilani
Science of The Total Environment 824, 153858, 2022
452022
Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-] thiophene complexes; a DFT approach
H Sajid, F Ullah, S Khan, K Ayub, M Arshad, T Mahmood
RSC advances 11 (7), 4118-4128, 2021
432021
Comparative investigation of sensor application of polypyrrole for gaseous analytes
H Sajid, T Mahmood, MHR Mahmood, K Ayub
Journal of Physical Organic Chemistry 32 (8), e3960, 2019
422019
A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake
M Asif, H Sajid, K Ayub, M Ans, T Mahmood
Journal of Physics and Chemistry of Solids 160, 110345, 2022
382022
Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses
H Sajid, F Ullah, M Yar, K Ayub, T Mahmood
New Journal of Chemistry 44 (38), 16358-16369, 2020
372020
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
H Sajid, SA Siddique, E Ahmed, M Arshad, MA Gilani, A Rauf, M Imran, ...
Computational and Theoretical Chemistry 1211, 113694, 2022
332022
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
SA Siddique, H Sajid, MA Gilani, E Ahmed, M Arshad, T Mahmood
Computational and Theoretical Chemistry 1209, 113606, 2022
312022
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study
H Sajid, S Khan, K Ayub, T Mahmood
Journal of Molecular Modeling 27, 1-12, 2021
292021
Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome
H Sajid, M Asif, K Ayub, MA Gilani, MS Akhter, T Mahmood
Surfaces and Interfaces 27, 101587, 2021
282021
Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach
H Sajid, K Ayub, T Mahmood
Surfaces and Interfaces 30, 101912, 2022
272022
Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in …
S Khan, H Sajid, K Ayub, T Mahmood
Journal of Physical Organic Chemistry 34 (5), e4181, 2021
272021
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