Chen’s lab is performing computations on a broad range of nanomaterials, investigating their intrinsic properties, designing new materials with desired properties, and studying their effects to environment and human health. The systems under his investigation include, but are not limited to, one-dimensional nanomaterials (nanotubes, nanocables, peapods, etc), two-dimensional nanomaterials (graphene and its inorganic analogues, metal-organic frameworks, etc.), nanocatalysts (especially for electrochemical reactions, such as oxygen reduction reaction, hydrogen evolution reaction, nitrogen reduction reaction), novel materials for hydrogen and lithium storage, endohedral metallofullerenes and related endohedral clusters, and molecules with novel bonding patterns.