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 ...

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, ...

In the past few years, researchers have turned increasingly to data science techniques to aid problem-solving in organic synthesis. The software adapts key principles of Bayesian Optimization (BO) to ...

Quoc Phuong Tran does not work for, consult, own shares in or receive funding from any company or organization that would benefit from this article, and has disclosed no relevant affiliations beyond ...

Considering risks to both those inside the lab and people in the community can help minimize hazards—and make chemistry more ...