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The utilization of nanostructured materials for several biomedical applications has tremendously increased over the last few decades owing to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. Thus, the incorporation of functionalized and pristine nanostructures for cancer therapy offers substantial prospects to curb the persistent problems of ineffective drug administration and delivery to target sites. The potential of pristine (Ca12O12) and formyl (−CHO)- and amino (−NH2)-functionalized (Ca12O12–CHO and Ca12O12–NH2) derivatives as efficient nanocarriers for 5-fluorouracil (5FU) was studied at the B3LYP-GD3(BJ)/6-311++G(d,p) theoretical level in two electronic media (gas and solvent). To effectively account for all adsorption interactions of the drug on the investigated surfaces, electronic studies as well as topological analysis based on the quantum theory of atoms in molecules (QTAIM) and noncovalent interactions were exhaustively utilized. Interestingly, the obtained results divulged that the 5FU drug interacted favorably with both Ca12O12 and its functionalized derivatives. The adsorption energies of pristine and functionalized nanostructures were calculated to be −133.4, −96.9, and −175.6 kcal/mol, respectively, for Ca12O12, Ca12O12–CHO, and Ca12O12–NH2. Also, both topological analysis and NBO stabilization analysis revealed the presence of interactions among O3–H32, O27–C24, O10–C27, and N24–H32 atoms of the drug and the surface. However, 5FU@Ca12O12–CHO molecules portrayed the least adsorption energy due to considerable destabilization of the molecular complex as revealed by the computed deformation energy. Therefore, 5FU@Ca12O12 and 5FU@Ca12O12–NH2 acted as better nanovehicles for 5FU. Publisher PDF

2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), and silicon (Si@MoS2-QD) counterparts are proposed as selective sensors for NH3 gas.

We demonstrate the efficacy of nicotinic acid hydrazide as adsorbent/sensor materials for H2S gas.

This study focused on the potential of aluminum nitride (Al12N12) and aluminum phosphide (Al12P12) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of −1.210 eV and higher reduction potential of −6.791 kcal/mol compared to the sodium and potassium ion batteries with binding energies of −0.749 and −0.935 eV and reduction potentials of −6.414 and −6.513 kcal/mol, respectively, using Al12N12 material. However, in Al12P12, increases in the binding energy and reduction potential were observed in the K-ion battery with values −1.485 eV and −7.535 kcal/mol higher than the Li and Na ion batteries with binding energy and reduction potential −1.483, −1.311 eV and −7.071, −7.184 eV, respectively. Finally, Al12N12 and Al12P12 were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances. Publisher PDF