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 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 ...

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 have discovered a new way to drive chemical reactions that could generate a wide variety of azetidines -- four-membered nitrogen heterocycles that have desirable pharmaceutical properties.

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 fleeting that it’s ...

Researchers at the University of Illinois Urbana-Champaign have developed a new theoretical framework that could dramatically ...

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 ...

What is actually happening at the atomic scale when two elements react? This year's chemistry prize goes to three theoretical chemists who devised a way for computers to model and predict how such ...

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 ...

CAMBRIDGE, MA — Researchers from MIT and the University of Michigan have discovered a new way to drive chemical reactions that could generate a wide variety of compounds with desirable pharmaceutical ...