Adsorption of thiotepa on B12N12, Mg12O12, and Si12C12 fullerene-like cages: A DFT study
We examined the adsorption of thiotepa (TTP) on the outer surface of B12N12, Mg12O12, and Si12C12 fullerene-like cages using density functional theory (DFT) calculations. The computations were carried out at the Perdew-Burke-Ernzerhof level with the D3 dispersion correction (PBE-D3) in a water solve...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-11-01
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| Series: | Case Studies in Thermal Engineering |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214157X24013947 |
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