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 information allows ...

Model Alexis Gaube during Hole in One on The Price Is Right. Pic credit: CBS Viewers called out a model from The Price Is Right for what they felt were “fake” and “annoying” reactions during a game.

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 have developed a hybrid surrogate model for iso-octanol oxidation to iso-octanal that integrates data-driven ...

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 ...