Zeolites are versatile and fascinating materials which are vital for a wide range of industries,
due to their unique structural and chemical properties, which are the basis of applications in …

The field of quantum chemistry experienced huge progress in the past two decades. The
drivers for this have been the availability of more and more powerful computer hardware, the …

The characteristics and CO2 adsorption of mesoporous silicas including MCM-41, SBA-15,
and pore-expanded MCM-41 with pore size in a range of 2–17nm, modified by mono-, di …

We present benchmark binding energies for five zeolite model complexes, with four of the
adsorbates bound noncovalently and one covalently. The binding energies were …

The mechanisms of ethene methylation with methanol and dimethyl ether have been
investigated using a 128T cluster of ZSM-5 zeolite modeled by ONIOM (B3LYP/6-31G (d, p) …

The sorption in H-FAU zeolite of C4–C12 n-alkanes, and linear and branched C2–C8
alkenes has been quantified up to 800 K by combining QM-Pot (MP2//B3LYP) with statistical …

The alkylation of benzene with ethylene over faujasite zeolite has been investigated using
an 84T cluster of faujasite zeolite serving as a nanometer-sized chemical reactor modeled …

To remove volatile organic compounds (VOCs) from air, N 2 or other waste gas streams in
industrial processes is significant to the environmental protection and human health, as well …

To the general public, metal oxides are surely synonymous with corrosion and therefore
considered mostly as undesirable materials. To chemists and to materials science …

Quantum mechanics/molecular mechanics (QM/MM) models are an appealing method for
performing zeolite simulations. In QM/MM, a small cluster chosen to encompass the active …