Isha Singh

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Publications (4)

• Spectroscopic, electronic structure, molecular docking, and molecular dynamics simulation study of 7-Trifluoromethyl-1H-indole-2-carboxylic acid as an aromatase inhibitor
  Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2022 DOI: 10.1016/j.saa.2022.121530
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• DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties
  ACS Omega 2020 DOI: 10.1021/acsomega.0c04474
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• Thermodynamic, spectroscopic and DFT studies of binary mixtures of poly(vinylpyrrolidone) (PVP) with ethanol, 1-propanol and 1-butanol
  Journal of Molecular Liquids 2020 DOI: 10.1016/j.molliq.2019.112237
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• Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid
  Molecular Simulation 2019 DOI: 10.1080/08927022.2019.1629434
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