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A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO-LUMO, MEPs/ESPs and thermodynamic properties.
J S Singh
Mohd Shahid Khan
Saeed Uddin
Published in:
Polymer bulletin (Berlin, Germany) (2022)
Keyphrases
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density functional theory
molecular dynamics simulations
molecular docking
single molecule
quantum dots