| Exploration of experimental and theoretical properties of 5, 5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and … A Fatima, J Bhadoria, SK Srivastava, I Verma, N Siddiqui, S Javed Journal of Molecular Liquids 338, 116551, 2021 | 53 | 2021 |
| Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug A Fatima, G Khanum, S Savita, K Pooja, I Verma, N Siddiqui, S Javed Journal of Molecular Liquids 346, 117150, 2022 | 36 | 2022 |
| Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole A Fatima, K Pooja, S Savita, M Singh, I Verma, N Siddiqui, S Javed Journal of Molecular Structure 1245, 131118, 2021 | 35 | 2021 |
| Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2, 6-dicarbonyl dichloride FM Manhas, A Fatima, I Verma, N Siddiqui, S Muthu, HS AlSalem, ... Journal of Molecular Structure 1265, 133374, 2022 | 34 | 2022 |
| Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide G Khanum, A Fatima, N Siddiqui, DD Agarwal, RJ Butcher, SK Srivastava, ... Journal of Molecular Structure 1250, 131890, 2022 | 31 | 2022 |
| Experimental spectroscopic, computational, hirshfeld surface, molecular docking investigations on 1H-Indole-3-Carbaldehyde A Fatima, G Khanum, A Sharma, I Verma, H Arora, N Siddiqui, S Javed Polycyclic Aromatic Compounds 43 (2), 1263-1287, 2023 | 30 | 2023 |
| Crystal structure, topology, DFT and hirshfeld surface analysis of a novel charge transfer complex (L3) of anthraquinone and 4-{[(anthracen-9-yl) meth-yl] amino}-benzoic acid … A Ahmed, A Fatima, S Shakya, QI Rahman, M Ahmad, S Javed, ... Molecules 27 (5), 1724, 2022 | 27 | 2022 |
| Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride A Fatima, G Khanum, A Sharma, K Garima, S Savita, I Verma, N Siddiqui, ... Journal of Molecular Structure 1249, 131571, 2022 | 27 | 2022 |
| Synthesis, spectroscopic, crystal structure, dft, hirshfeld surface and molecular docking analysis of hexahydroquinoline derivative (HQ) A Fatima, G Khanum, DD Agrawal, SK Srivastava, RJ Butcher, S Muthu, ... Polycyclic Aromatic Compounds 43 (5), 4242-4270, 2023 | 26 | 2023 |
| Synthesis, characterization, crystal structure, Hirshfeld surface, electronic excitation, molecular docking, and DFT studies on 2-amino thiophene derivative A Fatima, G Khanum, I Verma, RJ Butcher, N Siddiqui, SK Srivastava, ... Polycyclic Aromatic Compounds 43 (2), 1644-1675, 2023 | 26 | 2023 |
| Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2, 4-dicarboxylate A Fatima, G Khanum, SK Srivastava, I Verma, N Siddiqui, S Javed Chemical Physics Letters 784, 139103, 2021 | 26 | 2021 |
| Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method A Fatima, M Singh, N Agarwal, I Verma, RJ Butcher, N Siddiqui, S Javed Journal of Molecular Liquids 343, 117549, 2021 | 26 | 2021 |
| Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material A Fatima, A Ali, S Shabbir, M Khan, M Mehkoom, SM Afzal, M Ahmad, ... Journal of Molecular Structure 1261, 132791, 2022 | 25 | 2022 |
| DFT, molecular docking, molecular dynamics simulation, MMGBSA calculation and hirshfeld surface analysis of 5-sulfosalicylic acid A Fatima, H Arora, P Bhattacharya, N Siddiqui, KM Abualnaja, P Garg, ... Journal of Molecular Structure 1273, 134242, 2023 | 23 | 2023 |
| Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug A Fatima, M Singh, N Singh, S Savita, I Verma, N Siddiqui, S Javed Chemical Physics Letters 783, 139049, 2021 | 23 | 2021 |
| Synthesis, single crystal X-ray, DFT, Hirshfeld surface and molecular docking studies of 9-(2, 4-dichlorophenyl)-4a-hydroxy-tetramethyl-octahydro-1H-xanthene-1, 8 (2H)-dione A Fatima, G Khanum, A Sharma, N Siddiqui, S Muthu, RJ Butcher, ... Journal of Molecular Structure 1268, 133613, 2022 | 18 | 2022 |
| Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid S Savita, A Fatima, K Garima, K Pooja, I Verma, N Siddiqui, S Javed Journal of Molecular Structure 1243, 130932, 2021 | 17 | 2021 |
| Synthesis, single crystal, TD-DFT, molecular dynamics simulation and DNA binding studies of carbothioamide analog M Rana, S Ahmedi, A Fatima, S Ahmad, N Siddiqui, K Raza, N Manzoor, ... Journal of Molecular Structure 1287, 135701, 2023 | 13 | 2023 |
| Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine A Fatima, M Singh, KM Abualnaja, K Althubeiti, S Muthu, N Siddiqui, ... Polycyclic Aromatic Compounds 43 (5), 3910-3940, 2023 | 13 | 2023 |
| Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular … K Garima, A Fatima, K Pooja, S Savita, M Sharma, M Kumar, S Muthu, ... Polycyclic Aromatic Compounds 43 (9), 7828-7852, 2023 | 9 | 2023 |
Saleem JavedJamia Millia Islamia (A Central University) New DelhiVerified email at jmi.ac.in
