During chemical reactions, atoms in the reacting substances break their bonds and re-arrange, forming different chemical ...

(Nanowerk News) 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 ...

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 ...

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 ...

Speeding up chemical reactions is key to improving industrial processes or mitigating unwanted or harmful waste. Realizing these improvements requires that chemists design around documented reaction ...