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Computational Chemistry

What exascale computing could mean for chemistry

A new generation of supercomputers will perform more than a quintillion calculations per second. With that computing power, chemists could run faster simulations of bigger molecular systems over longer time frames

by Ariana Remmel
September 2, 2022 | A version of this story appeared in Volume 100, Issue 31
A view looking at one corner of a the Frontier supercomputer. The machine's black cabinets receed into the background in a bright, white room. The back of these cabinets have been removed to show red and blue hoses.

Credit: Oak Ridge Leadership Computing Facility at ORNL | The Frontier supercomputer at Oak Ridge National Laboratory is the first of a new generation of machines that will help chemists take on more complex molecular simulations than ever before.

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