Science Highlights

Changes in the crystal structure and electronic properties of vanadium dioxide (VO2) occur during its insulator-to-metal phase transition (V blue; O red).Science Highlight

Insulator-to-Metal Transition of Vanadium Dioxide

New studies explain the transition, providing a quantitative picture of a 50-year-old mystery. Read More »

Crystal structure of the parent compound of a calcium-strontium-based cuprate superconductor [(Ca/Sr)2CuO3]...Science Highlight

Predicting Magnetic Behavior in Copper Oxide Superconductors

New theoretical techniques predict experimental observations in superconducting materials. Read More »

Researchers are seeking to better predict the impact of ice sheet melting in Greenland under a changing climate.Science Highlight

Greenland Ice Sheet “Sliding” a Small Contributor to Future Sea-Level Rise

Modeling experiments assess impacts of key melting behavior. Read More »

Difference between calculated and experimentally measured masses of oxygen isotopes as a function of mass number.Science Highlight

Streamlining the Nuclear Force

An optimized nuclear force model yields a high-precision interaction with an unexpected descriptive power. Read More »

Jefferson Lab's K20 supercomputer.Science Highlight

Supercomputing on a Budget

The optimization of commercial hardware and specialized software enables cost-effective supercomputing. Read More »

Calculations predict the zeolite structure schematically shown in the figure will effectively capture methane from a low-quality natural gas mixture of carbon dioxide (CO2) and methane (CH4).Science Highlight

Discovery of New Materials to Capture Methane

Predicted materials could economically produce high-purity methane from natural gas systems and separate methane from coal mine ventilation systems. Read More »

Laser Plasma Wakefield AccelerationScience Highlight

How Accelerator Physicists Save Time

A boosted frame of reference boosts the speed of calculations. Read More »

The density of bonding electrons (red and yellow) in silicon (upper left) is rather evenly distributed, whereas in zinc oxide (upper right), it is concentrated around the oxygen atoms.Science Highlight

Understanding How Semiconductors Absorb Light

Advances in how we calculate optical properties of semiconductors shorten the path to improved solar cells and other optoelectronic devices. Read More »

An electrolyte molecule (ethylene carbonate: C3H4O3) weakly binds (dashed line) to the positive electrode surface (Li0.6Mn2O4)...Science Highlight

Understanding Nature’s Choreography in Batteries

Charge-discharge chemistry for lithium ion batteries elucidated by theoretical calculations. Read More »

Supercomputers could help speed up the drug discovery process by identifying suitable chemicals (seen as gray spheres)Science Highlight

Designing Drugs on Supercomputers

Researchers use Oak Ridge Leadership Computing Facility to accelerate drug discovery. Read More »