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 ...

The world’s most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of ...

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 ...

Researchers at Argonne National Laboratory have developed an open-source artificial intelligence framework that allows scientists to design and run computational chemistry workflows using ...