Multiple approach to model unpaired spin density effects in H-ZSM5 zeolite with extra-framework O atom: H-abstraction reaction from methane - Rutigliano, Maria; Sanna, Nico; Palma, Amedeo (Computational and theoretical chemistry, 2015)
Keywords: Acidic zeolite; Catalysis; Density Functional Theory; Dispersion energy; MP2; QCISD; Acidic zeolite; Catalysis; Dispersion energy; QCISD; MP2; Density Functional Theory