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Quantum chemical investigation using density functional theory (DFT) approach is performed to assess the interactions of the anticancer 5‐fluorouracil (FU) drug and B36N36 nanocluster. The alkali (AMs) and alkaline earth (AEMs) metals encapsulated B36N36 nanoclusters are also considered for FU adsorption. Results indicate the significant interaction of FU drug with pristine as well as encapsulated...
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