With quantum chemistry, researchers led by PNNL computational scientist Simone Raugei are discovering how enzymes such as nitrogenase serve as natural catalysts that efficiently break apart molecular bonds to control energy and matter.
The project received an Innovative and Novel Computational Impact on Theory and Experiment (INCITE) award, a highly competitive U.S. Department of Energy Office of Science program.
Pacific Northwest National Laboratory researchers used machine learning to explore the largest water clusters database, identifying—with the most accurate neural network—important information about this life-essential molecule.
