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![The AI agent, incorporating a language model-based molecular generator and a graph neural network-based molecular property predictor, processes a set of user-provided molecules (green) and produces/suggests new molecules (red) with desired chemical/physical properties (i.e. excitation energy). Image credit: Pilsun You, Jason Smith/ORNL, U.S. DOE](/sites/default/files/styles/list_page_thumbnail/public/2023-12/image001_0.png?h=16ec4b77&itok=KtCjteSq)
A team of computational scientists at ORNL has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules.
![Researchers used Frontier, the world’s first exascale supercomputer, to simulate a magnesium system of nearly 75,000 atoms and the National Energy Research Computing Center’s Perlmutter supercomputer to simulate a quasicrystal structure, above, in a ytterbium-cadmium alloy. Credit: Vikram Gavini](/sites/default/files/styles/list_page_thumbnail/public/2023-11/Gavini_quasiCrystal_0.png?h=c85002af&itok=6QPdbiZo)
Researchers used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy.
![The OpeN-AM experimental platform, installed at the VULCAN instrument at ORNL’s Spallation Neutron Source, features a robotic arm that prints layers of molten metal to create complex shapes. This allows scientists to study 3D printed welds microscopically. Credit: Jill Hemman, ORNL/U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-10/VULCAN_welding_1.png?h=68c90eda&itok=gvwAQCpN)
Using neutrons to see the additive manufacturing process at the atomic level, scientists have shown that they can measure strain in a material as it evolves and track how atoms move in response to stress.
![The image conceptualizes the processing, structure and mechanical behavior of glassy ion conductors for solid state lithium batteries. Credit: Adam Malin/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-10/SSB%20image_0.jpg?h=9d172ced&itok=o6AXEIXc)
As current courses through a battery, its materials erode over time. Mechanical influences such as stress and strain affect this trajectory, although their impacts on battery efficacy and longevity are not fully understood.
![A new method to control quantum states in a material is shown. The electric field induces polarization switching of the ferroelectric substrate, resulting in different magnetic and topological states. Credit: Mina Yoon, Fernando Reboredo, Jacquelyn DeMink/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-06/pnglbernardstorytip.png?h=d1cb525d&itok=NOT32zpa)
An advance in a topological insulator material — whose interior behaves like an electrical insulator but whose surface behaves like a conductor — could revolutionize the fields of next-generation electronics and quantum computing, according to scientists at ORNL.
![ORNL’s Debangshu Mukherjee was named an npj Computational Materials “Reviewer of the Year.”](/sites/default/files/styles/list_page_thumbnail/public/2023-05/IMG.png?h=4af88f53&itok=uXshKvMk)
ORNL’s Debangshu Mukherjee has been named an npj Computational Materials “Reviewer of the Year.”
![Oak Ridge National Laboratory led a team of scientists to design a molecule that disrupts the infection mechanism of the SARS-CoV-2 coronavirus and could be used to develop new treatments for COVID-19 and future virus outbreaks. Credit: Michelle Lehman/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2023-03/Picture1_0.png?h=d55ce37e&itok=Q2qLUWnE)
A team of scientists led by the Department of Energy’s Oak Ridge National Laboratory designed a molecule that disrupts the infection mechanism of the SARS-CoV-2 coronavirus and could be used to develop new treatments for COVID-19 and other viral diseases.
![Distinguished staff fellow Gang Seob “GS” Jung knew from an early age he wanted to be a scientist. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2022-09/seob2_0.jpg?h=264d153a&itok=J1cbkCWw)
Gang Seob “GS” Jung has known from the time he was in middle school that he was interested in science.
![ORNL’s RapidCure improves lithium-ion electrode production by producing electrodes faster, reducing the energy necessary for manufacturing and eliminating the need for a solvent recycling unit. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy](/sites/default/files/styles/list_page_thumbnail/public/2022-08/RapidCure_0.jpg?h=def3cf70&itok=BFENW6Cu)
Researchers at the Department of Energy’s Oak Ridge National Laboratory and their technologies have received seven 2022 R&D 100 Awards, plus special recognition for a battery-related green technology product.
![Adrian Sabau](/sites/default/files/styles/list_page_thumbnail/public/2022-06/Adrian_portrait_2022-P03462a.jpg?h=8f9cfe54&itok=u-N-Am33)
Adrian Sabau of the Department of Energy’s Oak Ridge National Laboratory has been named an ASM International Fellow.