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 ...

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

The last few decades have witnessed a rapid development in the field of computational chemistry, which is now a firmly established and rapidly growing field of chemistry. It has developed into an ...

Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

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 ...

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

Kinases are crucial to many signaling pathways, and when they don't work properly, the consequences can lead to problems, including cancer, immune diseases, and neurological disorders. But there are ...