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 ...

Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...

Recent inroads made in chemistry seemingly have little to do with historical techniques that advanced the central science. The discovery of a new organic reaction or mechanism, invention of click ...

Chemistry deals with that most fundamental subject: matter. New drugs, materials and batteries all depend on our ability to ...

A team led by Guoyin Yin at Wuhan University and the Shanghai Artificial Intelligence Laboratory recently proposed a modular machine learning ...

Scientists at the University of St Andrews have discovered a molecular “reshuffle”, a breakthrough that addresses a major ...

Cells spend energy not just on reactions, but on control. New research explains why staying stable comes with an unseen ...

This year's Nobel Prize in Chemistry is a little unusual in that it recognizes three things: a conceptual approach to building complicated molecules, a chemical reaction that exemplifies that concept, ...

For years, scientists thought some complex molecules could only be formed on Earth. But what if we found these kinds of molecules out in space after all? In this episode of Reactions, we explore new ...