Publications by authors named "A K Vishwkarma"
This study investigates the interaction of a synthetic bio-relevant molecule with C and BN nanorings, exploring their potential applications in sensing and drug delivery. Employing Density Functional Theory (DFT) at the ωB97XD level with the 6-31G(d,p) basis set, we computed the adsorption and electronic properties of the resulting nanocomplexes. A total of ten distinct configurations were identified for the interactions, with adsorption energies ranging from -6.
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- * It quantifies the strength of these interactions by calculating adsorption energies for different sizes of AuNCs, with values around -16 to -18 kcal/mol, indicating strong bonding.
- * The findings suggest potential applications for the epinephrine-gold nanocluster complexes in areas like biosensing and drug delivery, while also examining how these interactions change in aqueous environments.
The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of - 1.
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