Modelling gas adsorption onto Al12(Zn)N12 surfaces: A theoretical study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 interactions - Qadir, Karwan Wasman; Mohammadi, Mohsen Doust; Abdullah, Hewa Y. (Computational and theoretical chemistry, 2025)
Keywords: B12(Zn)O12; DFT; Intermolecular Interaction; NBO; QTAIM; B12(Zn)O12; NBO; DFT; Intermolecular Interaction; QTAIM