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 ...

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 research team led by Yuuki Kubo and Shiji Tsuneyuki from the University of Tokyo has developed an innovative computational method to efficiently determine the crystal structures of multiphase ...

NIEHS' collaboration with Simulations Plus is part of a national effort to modernize chemical safety assessment through AI-powered new approach methodologies and will continue the application of the ...

(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 ...

Researchers have used machine learning to create a model that simulates reactive processes in organic materials and conditions. Researchers from Carnegie Mellon University and Los Alamos National ...

Quantum calculations of molecular systems often require extraordinary amounts of computing power; these calculations are typically performed on the world’s largest supercomputers to better understand ...