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The predicted ground state of a Au-Pd nanoparticle.
Nanoscale materials
Nanoscale materials, characterized by very small structural features, often have new and unusual properties. We use computers to understand and predict the properties of this emerging class of materials.
High-throughput analysis of potential battery cathode materials.
Materials informatics
To accelerate the design and development of new materials, we use computers to generate and analyze large amounts of data on material properties.
A simulation of hydrogen storage in a metal-organic framework
Energy storage and conversion
From fuel cells to solar cells, advanced materials are key components of many emerging energy technologies. We use computational methods to discover and design new materials for energy storage and conversion.