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In this study, density functional theory (DFT) with the aid of B3LYP/6‐311G(d,p) calculations was used to investigate thermochemical and energetic properties for a set of NO2‐rich multifunctionalized C60 derivatives with 2‐nitrophenyl, 4‐nitrophenyl, 2,4‐dinitrophenyl, and up to six 2,4,6‐trinitrophenyl substituents for the first time. The molecular surface properties derived from electrostatic potential analysis were used to calculate enthalpies of sublimation. The gas‐phase enthalpies of formation were estimated using the isodesmic approach. The crystal densities and solid‐phase enthalpies of formation, which are the main factors for predicting detonation performance of high‐energy‐density materials, were calculated. The appropriate theoretical equations were used to predict heats of detonation, detonation velocities, and detonation pressures. It was found that the NO2‐rich multifunctionalized C60 derivatives are compounds with a large density and very high positive heat of formation. The detonation performance of molecules containing several 2,4,6‐trinitrophenyl substituents is comparable to the conventional explosives such as 1,3,5‐trinitrobenzene and 2,4,6‐trinitrotoluene. Therefore, these compounds can be introduced as new high‐energy‐density nanomaterials.

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In this study, phytochemicals extracted from three different Achillea genera were identified and analyzed to be screened for their interactions with the SARS-CoV-2 main protease. In particular, the antiviral potential of these natural products against the SARS-CoV-2 main protease was investigated, as was their effectiveness against the SARS-CoV-1 main protease as a standard (due to its high similarity with SARS-CoV-2). These enzymes play key roles in the proliferation of viral strains in the human cytological domain. GC-MS analysis was used to identify the essential oils of the Achillea species. Chemi-informatics tools, such as AutoDock 4.2.6, SwissADME, ProTox-II, and LigPlot, were used to investigate the action of the pharmacoactive compounds against the main proteases of SARS-CoV-1 and SARS-CoV-2. Based on the binding energies of kessanyl acetate, chavibetol (m-eugenol), farnesol, and 7-epi-β-eudesmol were localized at the active site of the coronaviruses. Furthermore, these molecules, through hydrogen bonding with the amino acid residues of the active sites of viral proteins, were found to block the progression of SARS-CoV-2. Screening and computer analysis provided us with the opportunity to consider these molecules for further preclinical studies. Furthermore, considering their low toxicity, the data may pave the way for new in vitro and in vivo research on these natural inhibitors of the main SARS-CoV-2 protease.