
Yifei Mo's research aims to advance the understanding, design, and discovery of engineering materials through cutting-edge computational techniques. He targets critical materials problems that impede high-impact technologies, such as energy storage, conversion, and efficiency. In his research, the computational modeling provides enhanced fundamental scientific insights, and enables the ability to rationally design new materials.
Yifei's research interests include computational materials science, computational materials design and materials discovery, molecular dynamics simulations, large-scale atomistic modeling, and materials for energy storage and conversion.