Quantitative estimates of reaction barriers are essential for developing kinetic mechanisms
and predicting reaction outcomes. However, the lack of experimental data and the steep …

Quantitative chemical reaction data, including activation energies and reaction rates, are
crucial for developing detailed kinetic mechanisms and accurately predicting reaction …

The study presents an ab‐initio based framework for the automated construction of
microkinetic mechanisms considering correlated uncertainties in all energetic parameters …

Emissions from vehicles contain a variety of pollutants that must be either oxidized or
reduced efficiently in the catalytic converter. Improvements to the catalyst require knowledge …

The open‐source statistical mechanics software described here, Arkane–Automated
Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic …

Polymer fouling is a ubiquitous but unsolved problem in the separation train downstream of
a steam cracker. A mechanistic understanding of polymer fouling would guide mitigation. We …

Enthalpies of formation of adsorbates are crucial parameters in the microkinetic modeling of
heterogeneously catalyzed reactions since they quantify the stability of intermediates on the …

Alkene chemistry plays a crucial role in the autoignition and oxidation of larger
hydrocarbons. Unlike its other isomers, 1-butene is characterized by a two-stage ignition …

The combustion and pyrolysis behaviors of light esters and fatty acid methyl esters have
been widely studied due to their relevance as biofuel and fuel additives. However, a …

The design of chemical reactors has been largely considered primarily related to techno-
economic evaluations. However, the recent need for sustainable solutions and processes …