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 ...

Penn State researchers have uncovered a surprising twist in a foundational chemical reaction known as oxidative addition. Typically believed to involve transition metals donating electrons to organic ...

It uses a system called simplified molecular-input line-entry system (SMILES). This translates chemical 3D structures into ...

Florida State University researchers have discovered a pathway within a certain type of molecule that limits chemical ...

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 ...

I wish to offer a few thoughts about a comment from Jack R. Hall in his letter published in the June 19/26 issue of C&EN (page 3). He mentioned that most of his “young BS and MS chemists [believe] ...

Note: This video is designed to help the teacher better understand the lesson and is NOT intended to be shown to students. It includes observations and conclusions that students are meant to make on ...

Chemists at UCLA are showing that some of organic chemistry’s most famous “rules” aren’t as unbreakable as once thought. By ...

Speeding up drug discovery in the age of AI may come down to a concept that's comfortingly old-fashioned: Consulting a ...