Mining the right transition metals in a vast chemical space

Swift and significant gains against climate change require the creation of novel, environmentally benign, and energy-efficient materials. One of the richest veins researchers hope to tap in creating such useful compounds is a vast chemical space where molecular combinations that offer remarkable optical, conductive, magnetic, and heat transfer properties await discovery. But finding these new materials has been slow going. "While computational modeling has enabled us to discover and predict properties of new materials much faster than experimentation, these models aren't always trustworthy," says Heather J. Kulik PhD '09, associate professor in the departments of Chemical Engineering and Chemistry. "In order to accelerate computational discovery of materials, we need better methods for removing uncertainty and making our predictions more accurate."