The low-dimensional materials exhibit many interesting physical and chemical properties due to the quantum confinement effects. During the research cooperation with Dr. Roberts Eglitis, we developed a theoretical method for the estimation of the hydrogen storage capacity of the porous materials with entire environment information (i.e., temperature and pressure), and designed a novel 1-D carbon nanotube with attractive physical properties with the aid of computer simulation method. Erenow, many cooperation works are also published. But not only that, many joined research projects are ongoing, e.g. the activation of CO2 by transition metal complexes, the charge injection in the solar cell models, etc.