The interplay between experiments and theory has been playing an important role from the very beginning of fullerene and carbon nanotube science. In this talk, we will present our most recent studies on computational fullerene and single-walled carbon nanotube (SWCNT) chemistry. The interplay between experiments and theory has been playing an important role from the very beginning of fullerene and carbon nanotube science. In this talk, we will present our most recent studies on computational fullerene and single-walled carbon nanotube (SWCNT) chemistry.