Computational Materials Design lab's research focuses on atomistic simulations of complex surfaces and interfaces. We develop and use quantum mechanical simulations as well as molecular dynamics simulations to push the boundaries of knowledge in nanomaterials, 2D materials, and surface dominant-phenomena. Contributing to the Materials Genome Initiative, our lab develops scientific-software infrastructure to enable high-throughput computational studies, facilitating an accelerated discovery and design of novel materials.

Active topics of interest are highly motivated by practical applications with an overarching goal of developing a computational Surface Genome database of materials. Towards this goal, we actively collaborate with experimentalists and theorists within ASU and several other universities and national laboratories, including Caltech, NIST-Gaithersburg and the Lawrence Berkeley National Lab. Some of the ongoing projects in the CMD lab are: