Chemical reaction networks (CRNs), defined by sets of species and possible reactions
between them, are widely used to interrogate chemical systems. To capture increasingly …

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

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 …

Sustainable aviation fuel (SAF) is an alternative jet fuel that represents the most viable near-
term solution to decarbonize the aviation industry. The airworthiness certification of SAF …

The open-source Reaction Mechanism Generator (RMG) has been enhanced with new
features to handle multidentate adsorbates. New reaction families have been added based …

Alternative jet fuel from Fischer-Tropsch (FT) synthesis represents an important kind of
aviation fuel in the near future. However, the combustion properties of FT jet fuel have not …

Develo** chemical kinetic models for residual oil pyrolysis, gasification, and combustion is
very challenging due to the large number of components and molecular complexity. This …

Fast and accurate prediction of solvent effects on reaction rates are crucial for kinetic
modeling, chemical process design, and high-throughput solvent screening. Despite the …

Regenerative cooling by endothermic hydrocarbon fuels is a promising thermal
management method for aero engines, where the fuel needs to flow in complex cooling …