Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis

Elementary Steps in Enzyme Catalysis and Regulation

A general approach to elucidating the molecular basis of enzyme catalysis and regulation is the time resolution of the complex reaction mechanisms involved into their elementary steps. Both enzyme catalysis and enzyme regulation are initiated by the binding of small molecules to the protein. This association reaction is generally quite rapid and i often followed by a conformational change of th...

Influence of water on elementary reaction steps in electrocatalysis.

We studied simple reaction pathways of molecules interacting with Pt(111) in the presence of water and ions using density functional theory within the generalized gradient approximation. We particularly focus on the dissociation of H2 and O2 on Pt(111) which represent important reaction steps in the hydrogen evolution/ oxidation reaction and the oxygen reduction reaction, respectively. Because ...

Observation of elementary steps in the catalytic borane dehydrocoupling reaction.

Automated discovery of chemically reasonable elementary reaction steps

Due to the significant human effort and chemical intuition required to locate chemical reaction pathways with quantum chemical modeling, only a small subspace of possible reactions is usually investigated for any given system. Herein, a systematic approach is proposed for locating reaction paths that bypasses the required human effort and expands the reactive search space, all while maintaining...

Photoredox Catalysis Unlocks Single-Electron Elementary Steps in Transition Metal Catalyzed Cross-Coupling

Since initial reports, cross-coupling technologies employing photoredox catalysts to access novel reactivity have developed with increasing pace. In this Outlook, prominent examples from the recent literature are organized on the basis of the elementary transformation enabled by photoredox catalysis and are discussed in the context of relevant historical precedent in stoichiometric organometall...