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 ...

Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...

"Knowing that transition state structure is really important as a starting point for thinking about designing catalysts or understanding how natural systems enact certain transformations," says ...

(Nanowerk News) During a chemical reaction, molecules gain energy until they reach what’s known as the transition state — a point of no return from which the reaction must proceed. This state is so ...