Computational chemistry often requires specialized expertise, multiple software tools, and lengthy workflows. Researchers at the U.S. Department of Energy’s Argonne National Laboratory have developed ...

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 ...

LEMONT, Ill, July 8, 2026 — Computers have made it easier than ever before to design the perfect material for a given problem: Scientists can create a virtual version and simulate how that material ...

This article predates the current owners of Science Blog. It has not been reviewed under the current editorial process and is kept as part of the archive. The Transferring Exascale Computational ...

Princeton Plasma Physics Laboratory published a method treating diamond defect clusters as simple molecules instead of full ...

When element 61, also known as promethium, was first isolated by scientists at the Department of Energy's Oak Ridge National Laboratory in 1945, it completed the series of chemical elements known as ...

Simulation is growing in popularity as a best-practice tool that allows companies to move to the next stage of optimization of the pharmaceutical manufacturing, quality and laboratory environment. It ...

Chemistry is a laboratory science and can be most effectively taught by including robust hands-on laboratory experiences for students at both the middle and high school levels. This perspective ...