Acrylic acid (AA) is a key industrial monomer used to produce various acrylic esters. A promising alternative to the conventional propylene-based production route is the one-step condensation of ...

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...