The properties of metal-based nanoparticle catalysts will be calculated with unprecedented accuracy using massively parallel first-principles calculations. These calculations will provide fundamentally new insights into the electronic structure and b

The properties of metal-based nanoparticle catalysts will be calculated with unprecedented accuracy using massively parallel first-principles calculations. These calculations will provide fundamentally new insights into the electronic structure and behavior of catalysts at the nanoscale and will, ultimately, permit the design of improved catalytic systems.