SWCNT_Hyd
收藏Mendeley Data2026-04-09 收录
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https://data.mendeley.com/datasets/5snww42rms/1
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资源简介：
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.
