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Chemistry

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ORNL Scientists Generate Molecular Datasets at Extreme Scale

A team of computational scientists at the Department of Energy’s Oak Ridge National Laboratory has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules. Understanding how a molecule interacts with light is essential to uncovering its electronic and optical…
Coury Turczyn
December 13, 2023
Science

Titan Takes Fluoride from Taps and Toothpaste to Batteries

In today’s technology landscape, companies are continually making improvements to electronic devices. Bigger screens, better cameras, and smarter systems are just some of the improvements these companies promise to consumers with each product upgrade. But one question remains: where are the long-lasting batteries? A collaboration of researchers recently made a…
Rachel McDowell
December 21, 2018
People

Faces of Summit: Getting Acclimated

Ashleigh Barnes simulates metal–organic frameworks (MOFs) using the LSDalton chemistry code. Pictured left, a visualization of a magnesium-based MOF made up of magnesium ions (green) and organic linkers consisting of carbon (tan), oxygen (orange), and hydrogen (white) atoms. A carbon dioxide molecule (floating tan and orange molecule) has been adsorbed…
Rachel McDowell
September 17, 2018
Technology

Chemistry Applications Get in Top Shape for Summit

OLCF computational scientist Dmitry Liakh, left, and performance analyst Frank Winkler display a visual analysis of the improved runtime performance of a numerical tensor algebra library that can be used by chemistry applications on Summit, the OLCF’s next leadership computing system. Preparing for a new supercomputer at the Oak Ridge…
Katie Elyce Jones
April 18, 2017
Science

Packing the ions

Discovery boosts supercapacitor energy storage Computational modeling of carbon supercapacitors with the effects of surface curvature included.—Image credit: Jingsong Huang, ORNL Flat is in the eye of the beholder. When you’re talking about nanomaterials, however, that eye is pretty much useless unless it’s looking through an electron microscope or at…
Leo Williams
June 16, 2011
People

ORNL’s Apra Honored by HPCwire

The publishers of the online supercomputing magazine HPCwire expect great things of ORNL computational chemist Edoardo Aprà in the coming year. Aprà is among 10 individuals included in the magazine’s “People to Watch” list for 2011.
OLCF Staff Writer
February 14, 2011