The popularity of the Python programming language in chemistry is growing every year.
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …

Modeling in heterogeneous catalysis requires the extensive evaluation of the energy of
molecules adsorbed on surfaces. This is done via density functional theory but for large …

Plastic waste presents an environmental threat. Chemical recycling via hydrogenolysis can
convert plastic waste into waxes, lubricants, and fuels. Among catalysts, Ru stands out for its …

This perspective provides the collective opinions of a dozen chemical reaction engineers
from academia and industry. In this sequel to the “Vision 2020: Reaction Engineering …

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 …

Additives improve the performance and processability of plastics but present a significant
challenge to their chemical recycling due to catalyst deactivation. Quantifying the impact of …

Detailed kinetic models play a crucial role in comprehending and enhancing chemical
processes. A cornerstone of these models is accurate thermodynamic and kinetic properties …

Modeling adsorbates on single-crystal metals is critical in rational catalyst design and other
research that requires detailed thermochemistry. First-principles simulations via density …

Production of sustainable aviation fuels (SAFs) can significantly reduce the aviation
industry's carbon footprint. Current pathways that produce SAFs in significant volumes from …

Process optimization in heterogeneous catalysis relies on the control of competing
reactions. The reaction mechanisms based on chemical knowledge can be evaluated via …