| First theoretical framework of triphenylamine–dicyanovinylene-based nonlinear optical dyes: structural modification of π-linkers MU Khan, M Khalid, M Ibrahim, AAC Braga, M Safdar, AA Al-Saadi, ... The Journal of Physical Chemistry C 122 (7), 4009-4018, 2018 | 208 | 2018 |
| Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study MRSA Janjua, MU Khan, B Bashir, MA Iqbal, Y Song, SAR Naqvi, ... Computational and Theoretical Chemistry 994, 34-40, 2012 | 149 | 2012 |
| First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives M Khalid, A Ali, R Jawaria, MA Asghar, S Asim, MU Khan, R Hussain, ... RSC advances 10 (37), 22273-22283, 2020 | 134 | 2020 |
| Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells MY Mehboob, R Hussain, MU Khan, M Adnan, A Umar, MU Alvi, ... Computational and Theoretical Chemistry 1186, 112908, 2020 | 131 | 2020 |
| First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications MU Khan, M Ibrahim, M Khalid, MS Qureshi, T Gulzar, KM Zia, ... Chemical Physics Letters 715, 222-230, 2019 | 129 | 2019 |
| Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study S Hussain, R Hussain, MY Mehboob, SAS Chatha, AI Hussain, A Umar, ... ACS omega 5 (13), 7641-7650, 2020 | 125 | 2020 |
| Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells MU Khan, J Iqbal, M Khalid, R Hussain, AAC Braga, M Hussain, ... RSC advances 9 (45), 26402-26418, 2019 | 118 | 2019 |
| Quantum chemical designing of indolo [3, 2, 1-jk] carbazole-based dyes for highly efficient nonlinear optical properties MU Khan, M Ibrahim, M Khalid, S Jamil, AA Al-Saadi, MRSA Janjua Chemical Physics Letters 719, 59-66, 2019 | 114 | 2019 |
| Prediction of second-order nonlinear optical properties of D–π–A compounds containing novel fluorene derivatives: A promising route to giant hyperpolarizabilities MU Khan, M Ibrahim, M Khalid, AAC Braga, S Ahmed, A Sultan Journal of Cluster Science 30, 415-430, 2019 | 114 | 2019 |
| A DFT study on the two‐dimensional second‐order nonlinear optical (NLO) response of terpyridine‐substituted hexamolybdates: physical insight on 2D inorganic–organic hybrid … MRSA Janjua, M Amin, M Ali, B Bashir, MU Khan, MA Iqbal, W Guan, ... European Journal of Inorganic Chemistry 2012 (4), 705-711, 2012 | 114 | 2012 |
| Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells MY Mehboob, MU Khan, R Hussain, K Ayub, A Sattar, MK Ahmad, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 244, 118873, 2021 | 110 | 2021 |
| Enhancement in Photovoltaic Properties of N,N‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells R Hussain, MU Khan, MY Mehboob, M Khalid, J Iqbal, K Ayub, M Adnan, ... ChemistrySelect 5 (17), 5022-5034, 2020 | 110 | 2020 |
| Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells R Hussain, F Hassan, MU Khan, MY Mehboob, R Fatima, M Khalid, ... Optical and Quantum Electronics 52, 1-20, 2020 | 108 | 2020 |
| Synthesis, crystal structure analysis, spectral IR, UV–Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of … M Khalid, MA Ullah, M Adeel, MU Khan, MN Tahir, AAC Braga Journal of Saudi Chemical Society 23 (5), 546-560, 2019 | 105 | 2019 |
| In silico modeling of new “Y-Series”-based near-infrared sensitive non-fullerene acceptors for efficient organic solar cells MU Khan, R Hussain, M Yasir Mehboob, M Khalid, Z Shafiq, M Aslam, ... ACS omega 5 (37), 24125-24137, 2020 | 104 | 2020 |
| Theoretical and conceptual framework to design efficient dye-sensitized solar cells (DSSCs): molecular engineering by DFT method MRSA Janjua, MU Khan, M Khalid, N Ullah, R Kalgaonkar, K Alnoaimi, ... Journal of Cluster Science 32, 243-253, 2021 | 100 | 2021 |
| Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells Z Afzal, R Hussain, MU Khan, M Khalid, J Iqbal, MU Alvi, M Adnan, ... Journal of molecular modeling 26 (6), 137, 2020 | 100 | 2020 |
| Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells RA Shehzad, J Iqbal, MU Khan, R Hussain, HMA Javed, A ur Rehman, ... Computational and Theoretical Chemistry 1181, 112833, 2020 | 99 | 2020 |
| Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells MU Khan, MY Mehboob, R Hussain, R Fatima, MS Tahir, M Khalid, ... Journal of Physical Organic Chemistry, e4119, 2020 | 98 | 2020 |
| Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells MU Khan, MY Mehboob, R Hussain, Z Afzal, M Khalid, M Adnan International Journal of Quantum Chemistry 120 (22), e26377, 2020 | 95 | 2020 |
Ataualpa A. C. BragaProfessor Doutor, Departamento de Química Fundamental, Instituto de Química, Universidade de SãoVerified email at iq.usp.br
