In this Chem issue, Han et al. devised a system relying on tandem heterogeneous and homogeneous catalysis by ruthenium species for the CO2 hydrogenation to hydrocarbons with remarkable efficiency. particular, 5-atom (or longer) chain were obtained remarkably high selectivity (71.1%). For many years, distinction between has been clear, two separated fields have mostly evolved along parallel path...

Abstract Heterogeneous catalysis is at the heart of chemistry. New theoretical methods based on machine learning (ML) techniques that emerged in recent years provide a new avenue to disclose structures and reaction complex catalytic systems. Here we review briefly history atomic simulations then focus trend shifting toward ML potential calculations. The advanced developed by our group are outli...

Subdisciplines: Biocatalysis and Enzymology, Molecular Catalysis for Organic Synthesis, and Heterogeneous Photocatalysis A a comprehensive catalysis journal, jointly “owned” by the vast array of researchers studying molecules and materials that catalyze reactions, the scope of ACS Catalysis is understandably quite broad. In this regard, the editorial team has stated that the journal seeks the t...