Themed collection Digital Catalysis

Computational design of catalytic materials is a high dimensional structure optimization problem that is limited by the bottleneck of expensive quantum computation tools. An illustration of interaction of different factors involved in the design and optimization of a catalyst.

Molecular 3-point turns are seen in molecular dynamics simulations of methanol and promoters of the CH₃OH to CH₃OCH₃ reaction. The more catalytically active aromatic aldehydes limit methanol diffusion less than other promoters.

A detailed understanding of the molecular diffusion in zeolite frameworks is crucial for analysing the factors controlling their catalytic performance in alkenes.

The mechanism of propene hydroformylation is studied with quantum chemistry and kinetic modelling. This yields detailed insight into mechanisms, and reveals the essential role of a complex between hydridocobalttricabonyl and toluene.