Molecular Modeling of Cu(II), Zn(II), and Hg(II) Metal Complexes of (E)-Benzo[d][1,3-dioxol-6-ylimino)methyl-4-bromophenol Schiffbase as Potential Antibacterial Agent

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

“…Minimum energy congurations were carried out via optimization. [61][62][63][64][65][66] Table 4 presents the calculated adsorption energy values for the investigated system. The adsorption energy values of −4.817 eV and −7.422 eV obtained for CH 2 N 2 @YMgO (CY1) and CH 2 N 2 @ZrMgO (CZ1), respectively, depict negative adsorption enthalpies.…”