We discuss and review selected recent applications and validations of the Minnesota
density functionals, especially the M06 family, emphasizing nanochemistry, organic …

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

Catalyst lifetime and product selectivity of methanol-to-olefins (MTO) catalysis on
isostructural HSSZ-13 and HSAPO-34, possessing Brønsted acid sites of different acid …

Conversion of greenhouse gases to more valuable chemicals is important from both the
environmental and industrial points of view. Herein, the reaction mechanisms of the …

The conversion of greenhouse gases, such as CO2 and CH4, to value chemicals is a major
challenge, because of the high stability of both molecules. In this study, density functional …

The influence of both Brønsted acid strength and pore confinement effect on the ethylene
dimerization reaction has been systematically studied by density functional theory (DFT) …

Quantum mechanical electronic structure calculations are playing an increasingly useful role
in many areas of mineralogy and geochemistry. This review introduces the density functional …

The direct conversion of methane and carbon dioxide to acetic acid is one of the most
challenging research topics. Using the density functional theory (M06-L) the study reveals …

Metal or metal cluster-doped zeolites catalyse a wide variety of reactions. In this work, a
coupling reaction between bromobenzene and phenylboronic acid to yield biphenyl with the …

Liquid-phase hydrogen isotopes exchange between hydrogen and water is a promising
route for the hydrogen isotopes separation from water, catalyzed by the metal Pt with …