| 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 | 83 | 2020 |
| 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 | 82 | 2019 |
| 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 | 76 | 2018 |
| 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 | 74 | 2020 |
| 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 | 62 | 2020 |
| 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 | 51 | 2020 |
| 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 | 50 | 2020 |
| 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 | 47 | 2019 |
| 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 | 46 | 2017 |
| 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 | 42 | 2022 |
| 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 | 42 | 2019 |
| 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 | 38 | 2021 |
| 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 | 37 | 2022 |
| 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 | 35 | 2020 |
| 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 | 30 | 2022 |
| 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 | 29 | 2022 |
| 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 | 28 | 2021 |
| 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 | 28 | 2021 |
| 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 | 26 | 2021 |
| 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 | 25 | 2022 |
Dr Tariq Mahmood (Associate Profess...Department of Chemistry, College of Science, University of BahrainVerified email at uob.edu.bh
