Nanoring interactions with bio-relevant molecule: A quantum chemical approach to C18 and B9N9 systems

This study investigates the interaction of a synthetic bio-relevant molecule with C18 and B9N9 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 e...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2025-05, Vol.136, p.108949, Article 108949
Hauptverfasser:	Vishwkarma, A.K., Yadav, T., Shakerzadeh, E., Goswami, S., Garai, S., Vetrivelan, V., Adam, J., Pathak, A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption B9N9 C18 DFT Electronic properties
Online-Zugang:	Volltext
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