Dec 15, 2023

Computational model captures the elusive transition states of chemical reactions

Posted by in categories: chemistry, computing

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.

MIT chemists have developed a computational model that can rapidly predict the structure of the transition state of a reaction (left structure), if it is given the structure of a reactant (middle) and product (right).

Leave a reply