Articles tagged with: Chemistry
The Titan supercomputer at the Oak Ridge Leadership Computing Facility has enabled scientists from a team led by Lawrence Berkeley National Laboratory to explore an unexpected oxidation state in the rare, radioactive element berkelium that was first observed in experiment.
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.
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.
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.
A group of graduate students from the University of Tennessee has the unique opportunity to perform research on Oak Ridge National Laboratory’s Titan.
Titan is allowing scientists to simulate proton-coupled electron transfer at a level that was previously impossible.
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.
Two prominent OLCF users were recently named UT-Battelle Corporate Fellows.
Discovery boosts supercapacitor energy storage
Flat is in the eye of the beholder.
When you’re talking about nanomaterials, however, that eye is …
Chemistry and materials science simulations made possible through Robert Harrison’s INCITE project have generated 70 scientific publications since 2008.