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- W4226266382 abstract "The quantum chemical method is used throughout the process to calculate the changes in adsorption energy, structure and atomic charge, so as to understand the adsorption mechanism and to find suitable nano-adsorbents. The results show that covalent organic framework (COF) has higher electron acceptability than β-cyclodextrin (BCD), so it has a higher adsorption energy. Regardless of COF or BCD, after adding acidic medium and catalyst, both of them have higher adsorption energy, since the cation bridge plays a crucial role in the stabilization of nanosystems. Among them, the COF-Al3+ system showed the best removal efficiency." @default.
- W4226266382 created "2022-05-05" @default.
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- W4226266382 date "2022-06-01" @default.
- W4226266382 modified "2023-10-14" @default.
- W4226266382 title "Theoretical investigation of nano-adsorbents for removing antibiotics oxacillin and ciprofloxacin: A semiempirical PM7 study" @default.
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- W4226266382 doi "https://doi.org/10.1016/j.comptc.2022.113700" @default.
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