The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

The drive to reduce consumption of fossil resources, coupled with expanding capacity for
renewable electricity, invites the exploration of new routes to utilize this energy for the …

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

Heterogeneous catalysis plays a significant role in the modern chemical industry. Towards
the rational design of novel catalysts, understanding reactions over surfaces is the most …

In this paper, kinetic modeling techniques for complex chemical processes are reviewed.
After a brief historical overview of chemical kinetics, an overview is given of the theoretical …

We present a simple protocol which allows fully automated discovery of elementary
chemical reaction steps using in cooperation double-and single-ended transition-state …

This study highlights new opportunities for optimal reaction route selection from large
chemical databases brought about by the rapid digitalisation of chemical data. The chemical …

Char and coke from biomass catalytic pyrolysis have different origins. They cannot be
lumped as one since they occupy different locations on the catalyst surface and, thus …

A new tool for the automatic generation of kinetic models called Genesys is presented. A
rule-based network generation methodology creates dedicated kinetic models based on the …