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 ...

CAMBRIDGE, MA -- When chemists design new chemical reactions, one useful piece of information involves the reaction’s transition state — the point of no return from which a reaction must proceed. This ...

Just like an astronomer investigates outer space, a chemist explores chemical space—a theoretical territory with all possible known (and unknown) chemical compounds. Researchers estimate chemical ...

The Annals of Applied Probability, Vol. 28, No. 3 (June 2018), pp. 1821-1855 (35 pages) We prove a sample path Large Deviation Principle (LDP) for a class of jump processes whose rates are not ...

(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 ...