ORNL researchers have developed a quantum chemistry simulation benchmark to evaluate the performance of quantum devices and guide the development of applications for future quantum computers.
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Developed a deep-learning approach to automatically create libraries of structural and electronic properties of atomic defects in 2D materials.
Direct experimental evidence of gas-phase methyl radicals in propane oxidative dehydrogenation (ODHP) combined with density functional theory (DFT) calculations uncovers the mechanism behind the exceptional selectivity to olefins over BN catalysts
OAK RIDGE, Tenn., May 2, 2018—The search for a more energy efficient and environmentally friendly method of ammonia production for fertilizer has led to the discovery of a new type of catalytic reaction.
A numerical weather forecasting model (WRF) was used to simulate 120 storms over the Alabama-Coosa-Tallapoosa (ACT) river basin to explore the effect of climate change on probable maximum precipitation (PMP).