During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …

The Brønsted acidity of proton-exchanged zeolites has historically led to the most impactful
applications of these materials in heterogeneous catalysis, mainly in the fields of …

▪ Abstract The powerful computational resources available to scientists today, together with
recent improvements in electronic structure calculation algorithms, are providing important …

Recent experimental work has shown that methanol to olefin (MTO) catalysis on
microporous solid acids proceeds through a hydrocarbon pool mechanism with …

Zeolites are nanoporous aluminosilicates with well-defined crystalline structures, considered
key assets in heterogeneous catalysis, with a broad range of industrial applications …

Alcohol dehydration is of prominent relevance in the context of biomass conversion. This
reaction can be efficiently catalyzed by alumina surfaces, but the nature of active sites, the …

The mechanism of alkane dehydrogenation over Zn/ZSM-5 zeolite was studied by means of
density functional theory using the cluster modeling approach. Three types of active sites …

ZSM‐5 zeolite crystals with controllable b‐axis length (sheet‐like, S‐ZSM‐5; chain‐like, C‐
ZSM‐5) have been synthesized by using urea and starch as additives in the starting …

The nature of acid sites on amorphous silica–alumina (ASA) is strongly debated, as well as
their infrared signature. We report a combined experimental and computational study to …

The methylation of propene and toluene with dimethyl ether has been studied using both
experimental and theoretical methods, and the results are compared with results obtained …