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Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods

Ramesh Rijal1, Manoj Sah1, Hari Prasad Lamichhane2

  • 1Physics Department, St. Xavier's College, Kathmandu, Nepal.

Heliyon
|January 2, 2023
PubMed

Keywords:
DFTEnergy gapHOMO-LUMOTED assignmentVibrational spectroscopy

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