A successful partnership to help make aspects of chemistry research faster and more productive was recently renewed for another four years. The Exascale Catalytic Chemistry project with Sandia, ...

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

Unfortunately, this book can't be printed from the OpenBook. If you need to print pages from this book, we recommend downloading it as a PDF. Visit NAP.edu/10766 to get more information about this ...

Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...

A gold superconducting quantum computer hangs against a black background. Quantum computers, like the one shown here, could someday allow chemists to solve problems that classical computers can’t.

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 ...

Having the right tool for the job makes the job a lot easier, less expensive and faster. Chemical engineering researchers have now developed a virtual laboratory that can be used to determine the ...

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 ...

Despite three decades of progress in green chemistry, we now face a sobering reality: incremental advances and proposal fatigue dominate the research landscape, while societal trust in science shows ...

From perfumes and synthetic flavorings to plastics and resins, acetaldehyde is a chemical used to make countless everyday products. However, producing it efficiently has remained a challenge because ...

Quantum algorithm iQCC, run on a standard AMD CPU server without quantum hardware, outperforms every classical chemistry ...