A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...
A computational method combining generative AI with atomistic simulations can identify promising platinum alloy catalyst ...
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 ...
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 ...
A computational method combining generative AI with atomistic simulations can identify promising platinum alloy catalyst ...
Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...
In a recent article, researchers from the University of Jyväskylä, Finland, emphasize the importance of multiscale modeling ...
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