SWCNT_Hyd

Published: 16 July 2025| Version 1 | DOI: 10.17632/5snww42rms.1
Contributors:
,
, Melina Shadi

Description

This dataset includes computational results supporting the study of the interaction between Hydralazine on pristine and functionalized SWCNTs. The data highlight the geometry optimization, chemical reactivity, thermodynamic stability, and electronic properties of the adsorption process. Key results are obtained using AIM2000, Gaussian 09, and natural bond orbital (NBO) analyses.

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Categories

Drug Delivery, Computational Chemistry

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