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 ...

A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in the ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

The fields of computational chemistry and molecular spectroscopy have converged to form a robust framework for investigating molecular structures, properties and reactivity. Advanced quantum ...

Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go ...

Microsoft has released open-source Quantum Development Kit tools for chemistry and error correction, with VS Code integration ...

Chemists at UCLA are showing that some of organic chemistry’s most famous “rules” aren’t as unbreakable as once thought. By creating bizarre, cage-shaped molecules with warped double bonds—structures ...

The latest chemistry news, including important research advances, business and policy trends, chemical safety practices, career guidance, and more. Artificial intelligence, says futurist Jamie Metzl, ...

Our department offers doctorate opportunities in a range of traditional research areas, including analytical, inorganic, organic, and physical chemistry, as well as biochemistry. Within these areas, ...

J. Gao, X. Xia, "A priori evaluation of aqueouspolarization effects through Monte-Carlo QM-MMsimulations," Science, 258:631-5, 1992. Jiali Gao (Department of Chemistry, State University of New York, ...