We perform Computational Calculation to study different chemical phenomena such as investigating molecular structures, optical and electronic properties and others. Research group led by Dr. Tapan Thakuria is primarily dealing with the interaction of metal ions with biorelevant (amino acids, nucleobase, drug molecules etc.) molecules. Research group led by Dr. Bapan Saha is primarily focusing on non-covalent interactions, supramolecular chemistry and crystal engineering. Especial emphasis is given to the interaction of drug molecules, biorelevant molecules and hazardous molecules with nanomaterials from the view point of finding effective/efficient adsorbent and sensor for the said groups of molecules.
Seven full fledged computational set up is there with reasonable power backup systems. Students use this facility for their Dissertation and Research related works.
1. Title: Reactivity, aromaticity and absorption spectra of cation-? complexes of Imidazole: A Theoretical Study, 2017 (Completed)
Duration: 6 months Funding Agency: Handique Girls" College Grant: Rs 10,000.00/-
2. Title: B-H···? interaction in aromatic heterocycles: A DFT-D3 Approach, 2020 (Completed)
Duration: 6 months Funding Agency: Handique Girls" College Grant: Rs 20,000.00/-
3. Title: Electric field modulated interaction of CO and CO2 with functional molecules via physisorption: A DFT intuition (Ongoing)
Duration: 1 year Funding Agency: Handique Girls" College Grant: Rs 25,000.00/-
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