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 ...

Retrosynthesis or retrosynthetic analysis (RA) is a strategic organic chemistry approach that scientists use to construct target molecules from easy-to-make or readily available precursors. 2 ...

The Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC4) project is accelerating the transition of electronic structure methods to ...

Besides developing safe and effective new drugs, the pharmaceutical industry is constantly engaged in two additional activities: improving production speeds and reducing costs. All of these activities ...

Software like ChemDraw lets chemists draw chemical structures on computers, but drawing them by hand on a piece of paper is easier much of the time. While those drawings are convenient, they can’t be ...

This year’s award recipient, H. Bernhard Schlegel, is credited with promoting computational chemistry through the development and dissemination of algorithms that helped open the field to nonexperts.