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 ...

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 from Carnegie Mellon University and Los Alamos National Laboratory have used machine learning to create a model that can simulate reactive processes in a diverse set of organic materials ...

A research team developed artificial intelligence technology that could find ways to improve researchers' understanding of the chemical reactions involved in ammonia production and other complex ...

Traditionally, chemical reactions have been described as one-line “equations” in which substrates, say A and B, convert purposefully but rigidly into a desired product, say C. Naturally, it has been ...

Drug discovery is like molecular Tetris. Chemists snap atoms together, adjusting the pieces until everything fits and suddenly, a molecule makes a promising new medicine. Normally, creating better ...

Adverse drug reactions (ADRs) are a significant cause of hospital admissions and treatment discontinuation worldwide. Conventional approaches often fail to detect rare or delayed effects of medicinal ...

Undertake a design project to construct, test, and modify a device that either releases or absorbs thermal energy by chemical processes. In Chapter 5, students learned how the process of dissolving ...