Research Interest : |
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Main research areas of the group are | ||
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Molecular geometry optimisation- determination of the energetically favourable form of the structure. | |
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Application of DFT methods to calculate different molecular properties of molecules in gas phases and in different solvents. | |
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Study of reaction path, interaction energies in molecular adducts. | |
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Donor-acceptor properties. | |
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DFT study on inorganic complexes. | |
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QM/MM study in drug-DNA interactions. | |
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TDDFT. | |
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QSAR studies on drug molecules. | |