Articles tagged with: Chemistry

[ Apr 18 2017 - 7:48 am ]

While upgrading chemistry applications in the pre-Summit development environment known as Summitdev, Oak Ridge Leadership Computing Facility staff fixed an unexpected bottleneck in a key tensor algebra library, boosting performance by as much as 10 times.

[ Jan 31 2017 - 3:15 pm ]

A team led by the California Institute of Technology’s (Caltech’s) Thomas Miller used the OLCF’s Titan to identify potential electrolyte materials and predict which ones could enhance the performance of lithium-ion batteries.

[ Apr 19 2016 - 9:40 am ]

A multi-institution team led by the University of Alabama’s David Dixon is using Titan to understand actinide chemistry at the molecular level in hopes of designing methods to clean up contamination and safely store spent nuclear fuel.

[ Jul 23 2014 - 8:17 am ]

A group of graduate students from the University of Tennessee has the unique opportunity to perform research on Oak Ridge National Laboratory’s Titan.

[ Dec 16 2013 - 5:39 pm ]

Titan is allowing scientists to simulate proton-coupled electron transfer at a level that was previously impossible.

[ Dec 13 2013 - 8:00 am ]

Using computational molecular dynamics simulations, researchers at ORNL and the University of Tennessee–ORNL Joint Institute for Computational Sciences have discovered a molecular “switch” in a receptor that controls cell behavior.

[ Aug 14 2013 - 5:53 pm ]

Two prominent OLCF users were recently named UT-Battelle Corporate Fellows.

[ Jun 16 2011 - 12:10 pm ]

Discovery boosts supercapacitor energy storage
Flat is in the eye of the beholder.
When you’re talking about nanomaterials, however, that eye is …

[ May 13 2011 - 2:09 pm ]

Chemistry and materials science simulations made possible through Robert Harrison’s INCITE project have generated 70 scientific publications since 2008.

[ Feb 14 2011 - 2:48 pm ]

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.