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January 12, 2024

Computation model predicts transition states of reactions

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. Using generative AI, researchers created a computation model that can rapidly calculate and predict the transition state of a reaction (in photo, left structure), if it is given the structure of a reactant (middle structure) and product (right structure).

[Research supported by U.S. National Science Foundation grants CBET 1846426 and OAC 1547580.]

Learn more in the MIT news story Computational model captures the elusive transition states of chemical reactions. (Date of image: 2023; date originally posted to NSF Multimedia Gallery: Jan. 12, 2024)

Credit: David W. Kastner

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