Zeolite chemistry and catalysis are expected to play a decisive role in the next decade (s) to
build a more decentralized renewable feedstock-dependent sustainable society owing to the …

Acid-catalyzed reactions inside zeolites are one type of broadly applied industrial reactions,
where carbocations are the most common intermediates of these reaction processes …

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …

Jet turbine fuels have not been completely replaced by biomass-derived fuels due, in part, to
the lack of the aromatic and cycloalkane hydrocarbons in bio-jet fuels. Such molecules play …

This work reports the results of a perspective workshop held in summer 2021 discussing the
current status and future needs for multiscale modeling in reaction engineering. This …

Metal ions exchanged on zeolites represent a unique bridge between heterogeneous solid
materials and homogeneous inorganic chemistry. The complexing of exchanged metal ions …

To optimally design next generation catalysts a thorough understanding of the chemical
phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the …

First Self-Contained Source Entirely Dedicated to Nanocarbons Carbon nanotubes (CNTs)
attract a good deal of attention for their electronic, mechanical, optical, and chemical …

Conspectus Atomistic understanding of complex surface phenomena such as
heterogeneous catalysis or storage and separation of energy-relevant gases in nanoporous …

A systematic molecular level and spectroscopic investigation is presented to show the
cooperative role of Brønsted acid and Lewis acid sites in zeolites for the conversion of …