S. Savita

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Publications (8)

• 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
  Polycyclic Aromatic Compounds 2022 DOI: 10.1080/10406638.2022.2140681
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• Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride
  Journal of Molecular Structure 2022 DOI: 10.1016/j.molstruc.2022.133374
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• Experimental, theoretical, hirschfeld surface, electronic excitation and molecular docking studies on fomepizole(4-Methyl-1H-pyrazole)
  Journal of Molecular Structure 2022 DOI: 10.1016/j.molstruc.2022.132549
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• Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride
  Journal of Molecular Structure 2022 DOI: 10.1016/j.molstruc.2021.131571
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• Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug
  Journal of Molecular Liquids 2022 DOI: 10.1016/j.molliq.2021.117150
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• Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole
  Journal of Molecular Structure 2021 DOI: 10.1016/j.molstruc.2021.131118
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• Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug
  Chemical Physics Letters 2021 DOI: 10.1016/j.cplett.2021.139049
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• Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid
  Journal of Molecular Structure 2021 DOI: 10.1016/j.molstruc.2021.130932
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