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 exception
Two US Department of Energy (DOE) National Laboratories were recently awarded the 2018 Association for Computing Machinery’s (ACM’s) Gordon Bell Prize for work done on the Oak Ridge Leadership Computing Facility’s (OLCF’s) Summit supercomputer, the most
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.
Despite exponential increases in computing power over the last couple of decades, many physical processes still present unique challenges for researchers seeking to advance their fields via modeling and simulation.