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 ...

Sometimes a visually compelling metaphor is all you need to get an otherwise complicated idea across. In the summer of 2001, ...

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 Schrödinger equation rewrote the rules of matter and forever changed the field of chemistry. Donald Truhlar, a chemist at ...

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 ...

By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made ...

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 ...

This chapter highlights some of the most prominent research challenges from theoretical/computational chemistry that appear to be amenable to attack with the help of ...

Biology and Computer Science offer a joint curriculum focused on the emerging field of computational biology that involves the development and application of data analysis methods, theoretical ...