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 ...

Just like an astronomer investigates outer space, a chemist explores chemical space—a theoretical territory with all possible known (and unknown) chemical compounds. Researchers estimate chemical ...

WEST LAFAYETTE, Ind. – A Purdue-affiliated company is developing a way to reduce drug development costs by more accurately and efficiently modeling molecules and chemical reactions in liquid solutions ...

Researchers present a new generative AI model that can simultaneously design catalyst structures and predict their performance under specific reaction conditions. CatDRX is a generative AI framework ...

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 ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Theoretical physicists have devised a mathematical model of two different molecules reacting within so called nanoreactors that act as catalysts. They gained surprising new insights as to what factors ...

LOS ALAMOS, N.M., June 28, 2016--A team of researchers from Los Alamos National Laboratory and Curtin University in Australia developed a theoretical model to forecast the fundamental chemical ...

(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 ...