| Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis S Tariq, M Khalid, AR Raza, SL Rubab, SF de Alcântara Morais, MU Khan, ... Journal of Molecular Structure 1207, 127803, 2020 | 61 | 2020 |
| Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach M Khalid, MN Arshad, S Murtaza, I Shafiq, M Haroon, AM Asiri, ... RSC advances 12 (21), 13412-13427, 2022 | 56 | 2022 |
| Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network M Khalid, A Ali, MU Khan, MN Tahir, A Ahmad, M Ashfaq, R Hussain, ... Journal of Molecular Structure 1230, 129827, 2021 | 33 | 2021 |
| A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4, 1-benzoxazepine-2, 5-diones by crystallographic, spectroscopic and DFT studies AR Raza, B Nisar, M Khalid, HY Gondal, MU Khan, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 230, 117995, 2020 | 32 | 2020 |
| 2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyridinium salts. Experimental and theoretical findings M Hanif, E Khan, M Khalid, MN Tahir, SF de Alcântara Morais, AAC Braga Journal of Molecular Structure 1222, 128914, 2020 | 25 | 2020 |
| The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells I Shafiq, M Khalid, M Muneer, MA Asghar, R Baby, S Ahmed, T Ahamad, ... Materials Chemistry and Physics 308, 128154, 2023 | 23 | 2023 |
| A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: Exploration of their NLO response properties M Khalid, S Naseer, MS Tahir, I Shafiq, KS Munawar, ... Optical and Quantum Electronics 55 (3), 258, 2023 | 23 | 2023 |
| DFT study of H 2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach B Mounssef Jr, SF de Alcantara Morais, AP de Lima Batista, LW de Lima, ... Physical Chemistry Chemical Physics 23 (16), 9980-9990, 2021 | 20 | 2021 |
| Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids A Ali, M Khalid, M Ashfaq, AN Malik, MN Tahir, MA Assiri, M Imran, ... ChemistrySelect 7 (17), e202200349, 2022 | 19 | 2022 |
| 3, 4-methylenedioxypyrovalerone (MDPV) sensing based on electropolymerized molecularly imprinted polymers on silver nanoparticles and carboxylated multi-walled carbon nanotubes RAS Couto, C Coelho, B Mounssef Jr, SFA Morais, CD Lima, ... Nanomaterials 11 (2), 353, 2021 | 19 | 2021 |
| A coumarin based Schiff Base: an effective colorimetric sensor for selective detection of F–ion in real samples and DFT studies N Ahmed, W Zareen, Z Shafiq, SF de Alcântara Morais, M Khalid, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 286, 121964, 2023 | 18 | 2023 |
| An alternative interpretation of the ultracold methylhydroxycarbene rearrangement mechanism: cooperative effects SFA Morais, KC Mundim, DAC Ferreira Physical Chemistry Chemical Physics 17 (11), 7443-7448, 2015 | 16 | 2015 |
| β-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior M Khalid, A Ali, ZU Din, MN Tahir, SF de Alcantara Morais, AAC Braga, ... Journal of Molecular Structure 1241, 130650, 2021 | 15 | 2021 |
| Colloids based on gold nanoparticles dispersed in castor oil: Synthesis parameters and the effect of the free fatty acid content SFA Morais, MGA da Silva, SMP Meneghetti, MR Meneghetti Comptes Rendus Chimie 18 (4), 410-421, 2015 | 14 | 2015 |
| Ethylene polymerization catalyzed by a cyclophane-diimine-based Ni (II) complex, a quantum/molecular mechanic study DAC Ferreira, SFA Morais, SMP Meneghetti, MR Meneghetti Journal of Molecular Catalysis A: Chemical 363, 1-9, 2012 | 14 | 2012 |
| 2-Nitro-and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock M Islam, Z Shafiq, F Mabood, HH Shah, V Singh, M Khalid, ... Scientific Reports 11 (1), 20847, 2021 | 8 | 2021 |
| Síntese e estabilização de nanopartículas de ouro em óleo de mamona SFA Morais, MGA da Silva, EC da Silva, AMF de Melo, LH Pacheco, ... Revista Virtual de Química 5 (1), 95-105, 2013 | 7 | 2013 |
| Aromaticity of Cope and Claisen rearrangements TS Castro, GF Martins, SF de Alcântara Morais, DAC Ferreira Theoretical Chemistry Accounts 142 (5), 40, 2023 | 4 | 2023 |
| Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells M Khalid, M Sagir, M Zahid, SFA Morais, M Saqib, S Ullah, KS Munawar, ... Industrial & Engineering Chemistry Research 63 (6), 2726-2739, 2024 | 3 | 2024 |
| Synthesis and Stabilization of Gold Nanoparticles in Castor Oil SFA Morais, MGA da Silva, EC da Silva, AMF de Melo, LH Pacheco, ... Revista Virtual de Química 5 (1), 95-105, 2013 | 2 | 2013 |