DOI: 10.1039/d6ra01727d ISSN: 2046-2069
DFT design of PO 4 @C 60 nanohybrid unveils superelectrophilic molecular metamorphosis with molecular dynamics exhibiting therapeutic potential agai
Ryan John Laverne, Sudheesh K. Shukla, Ashok Kumar MishraWe report the quantum-chemical design of an endohedral PO 4 @C 60 (POC) nanohybrid, optimized using DFT-ωB97X-D/6-31g(d), cross-validated via the CAM-B3LYP/6–31g(d) functional-basis set combination.