About the research
How can quantum-mechanical simulation techniques be developed to discover and design molecules and materials for sustainable energy and carbon dioxide utilization?
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The group develops and applies quantum mechanical tools to analyze the behavior of large numbers of atoms and electrons in materials to enable atomistic understanding. Researchers pursue discovery and design of materials for generating electricity from sunlight, fuel-cell materials, and making fuels and chemicals from carbon dioxide, water, and air. The group uses validated large-scale quantum simulations that are validated against measurements to scale atomic-scale findings to much larger systems. The team studies lightweight metal alloys and materials relevant to fusion reactor walls to inform materials selection and design.
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