The selective transformation of light alkanes to aromatics that are more valuable and
versatile feedstocks for the chemical industry is one of the major challenges of catalytic …

Ab initio quantum chemical calculations indicated that adsorbed carbenium and carbonium
ion active intermediates of acid-catalyzed transformations of hydrocarbons on zeolites are …

Density functional theory is used to study one of the most successful routes to the production
of synthetic fuels, the conversion of methanol to gasoline (MTG process) with an acidic …

We present a density functional theory (DFT) study of propene, 1-hexene, and 3-hexene
protonation over representative H-ZSM-5 clusters to give covalent alkoxide intermediates …

The B3-LYP/6-311+ G (3df, 2p)//B3-LYP/6-31G (d) procedure has been used to study the
zeolite-catalyzed hydrogenation of prototypical doubly bonded systems. Both Brønsted acid …

We report here kinetic and isotopic evidence for the elementary steps involved in dimethyl
ether (DME) homologation and for their role in the preferential synthesis of 2, 2, 3 …

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 …

In this paper, we review the importance of long-range zeolite framework interactions in
theoretical predictions for a variety of zeolite-catalyzed processes, and we show why such …

Results of quantum-chemical modeling of a number of elementary steps involved in the acid
zeolite-catalyzed conversion of hydrocarbons are collected together and compared. The …

Quantum-chemical studies of ethene, propene and isobutene chemisorption at an
aluminosilicate Brønsted-acid site in the zeolite chabazite are reported. Comparison of the …