Many important industrial processes rely on heterogeneous catalytic systems. However,
given all possible catalysts and conditions of interest, it is impractical to optimize most …

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 …

We present ReactionMechanismSimulator. jl (RMS), a modern differentiable software for the
simulation and analysis of chemical kinetic mechanisms, including multiphase systems …

The software for chemical interaction networks (SCINE) project aims at pushing the frontier
of quantum chemical calculations on molecular structures to a new level. While calculations …

Many important chemical kinetic systems require detailed chemical kinetic models to
resolve. These detailed kinetic models can involve thousands of species and hundreds of …