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Aysha Fatima

Observed name: Fatima, Aysha
Institution: Jiwaji University
ORCID: 0000-0002-6449-4260
Observed ORCID: 0000-0002-6449-4260
OpenAlex ID: A5002614905
DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid
2022 · Aysha Fatima, Himanshu Arora, et al. · Journal of Molecular Structure · 73
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 molecular docking studies
2021 · Aysha Fatima, Juli Bhadoria, et al. · Journal of Molecular Liquids · 63
RETRACTED: Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride
2022 · Farah Manzer Manhas, Aysha Fatima, et al. · Journal of Molecular Structure · 62
Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug
2021 · Aysha Fatima, Ghazala Khanum, et al. · Journal of Molecular Liquids · 55
Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole
2021 · Aysha Fatima, Km. Pooja, et al. · Journal of Molecular Structure · 54
Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride
2021 · Aysha Fatima, Ghazala Khanum, et al. · Journal of Molecular Structure · 52
Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material
2022 · Aysha Fatima, Arif Ali, et al. · Journal of Molecular Structure · 45
Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative
2022 · Aysha Fatima, Ghazala Khanum, et al. · Polycyclic aromatic compounds · 43
Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)
2022 · Aysha Fatima, Ghazala Khanum, et al. · Polycyclic aromatic compounds · 42
Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid
2021 · Sandhya Savita, Aysha Fatima, et al. · Journal of Molecular Structure · 42
Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug
2021 · Aysha Fatima, Meenakshi Singh, et al. · Chemical Physics Letters · 41
Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide
2021 · Ghazala Khanum, Aysha Fatima, et al. · Journal of Molecular Structure · 39
Synthesis, single crystal, TD-DFT, molecular dynamics simulation and DNA binding studies of carbothioamide analog
2023 · Manish Rana, Saiema Ahmedi, et al. · Journal of Molecular Structure · 38
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 (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach
2022 · Adeeba Ahmed, Aysha Fatima, et al. · Molecules · 37
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Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method
2021 · Aysha Fatima, Meenakshi Singh, et al. · Journal of Molecular Liquids · 36
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
2022 · Aysha Fatima, Ghazala Khanum, et al. · Journal of Molecular Structure · 34
Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde
2022 · Aysha Fatima, Ghazala Khanum, et al. · Polycyclic aromatic compounds · 34
Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate
2021 · Aysha Fatima, Ghazala Khanum, et al. · Chemical Physics Letters · 30
Experimental, theoretical, hirschfeld surface, electronic excitation and molecular docking studies on fomepizole(4-Methyl-1H-pyrazole)
2022 · Km. Pooja, Aysha Fatima, et al. · Journal of Molecular Structure · 29
Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies
2022 · Km. Garima, Aysha Fatima, et al. · Polycyclic aromatic compounds · 28
Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine
2022 · Aysha Fatima, Meenakshi Singh, et al. · Polycyclic aromatic compounds · 28
Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid
2022 · Ghazala Khanum, Arif Ali, et al. · Crystals · 25
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Synthesis, single crystal structure, DNA binding and antioxidant properties of 5-(4-(dimethylamino)phenyl)-3-(thiophen-2-yl)-pyrazoline-1-carbothioamide
2022 · Manish Rana, Aysha Fatima, et al. · Journal of Molecular Structure · 20
Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde
2022 · Arun Sharma, Ghazala Khanum, et al. · Journal of Molecular Structure · 19
Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione: A potent anti-cancer agent
2022 · Neha Singh, Aysha Fatima, et al. · Journal of Molecular Liquids · 17
Works count: 81
Citation count: 1,160
H-index: 22
I10-index: 33
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