Maryam Hesabi
Department of chemistry, Payame Noor University, PO BOX 19395-3697, Tehran, Iran
[ 1 ] - DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube
The interactions between N-hydroxyurea (NHU) as anticancer drug and SWCNTs (pure and Fe-doped) were investigated with density functional theory. In this study, large long-range corrected CAM-B3LYP and B3LYP were employed to investigate the stability of the different NHU-CNT and NHU/Fe-CNT complexes in the gas phase and solution (water). The presence of an iron atom would create suitable space o...
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