▪ Abstract The powerful computational resources available to scientists today, together with
recent improvements in electronic structure calculation algorithms, are providing important …

We review and provide a perspective on multiscale modeling of catalytic reactions with
emphasis on mechanism development and application to complex and emergent systems …

Hydrogenolysis of polypropylene (PP) and polyethylene (PE) provides a pathway to convert
these plastics into smaller hydrocarbons at relatively low temperature. Among carbon (C) …

Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and
materials informatics but with distinctive challenges arising from the dynamic, surface …

Biomass has attracted great attention as an alternative to petrochemicals for the production
of valuable chemicals and fuels. Hydrogenolysis reactions over heterogeneous catalysts …

Adsorption energies have significant value as predictors of catalytic performance. An
important method of increasing efficiency of adsorption energy calculations is to employ …

The Haber-Bosch industrial process for synthesis of ammonia (NH3) from hydrogen and
nitrogen produces the millions of tons of ammonia gas annually needed to produce nitrates …

Increasing demand for energy, energy security and the need to minimize the impact on the
environment related to energy are the major drivers for the research and development of …

Electronic structure calculations have emerged as a key contributor in modern
heterogeneous catalysis research, though their application in chemical reaction engineering …

Understanding the nature of chemical bonding and its variation in strength across physically
tunable factors is important for the development of novel catalytic materials. One way to …