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Researchers used quantum Monte Carlo calculations to accurately render the structure and electronic properties of germanium selenide, a semiconducting nanomaterial. Credit: Paul Kent/ORNL, U.S. Dept. of Energy

A multi-lab research team led by ORNL's Paul Kent is developing a computer application called QMCPACK to enable precise and reliable predictions of the fundamental properties of materials critical in energy research.

ORNL has modeled the spike protein that binds the novel coronavirus to a human cell for better understanding of the dynamics of COVID-19. Credit: Stephan Irle/ORNL, U.S. Dept. of Energy

To better understand the spread of SARS-CoV-2, the virus that causes COVID-19, Oak Ridge National Laboratory researchers have harnessed the power of supercomputers to accurately model the spike protein that binds the novel coronavirus to a human cell receptor.

Simulation of short polymer chains

Oak Ridge National Laboratory scientists have discovered a cost-effective way to significantly improve the mechanical performance of common polymer nanocomposite materials.

Computing – Mining for COVID-19 connections

Scientists have tapped the immense power of the Summit supercomputer at Oak Ridge National Laboratory to comb through millions of medical journal articles to identify potential vaccines, drugs and effective measures that could suppress or stop the

Materials—Polymer-theory-problem

Scientists at Oak Ridge National Laboratory have conducted a series of breakthrough experimental and computational studies that cast doubt on a 40-year-old theory describing how polymers in plastic materials behave during processing.