Physical Chemistry (2009)

Endohedral fullerenes are promising in materials science, medicine, memory devices, fuell cells, supraconductors, etc. The proposal addresses current problems of endohedral fullerene science using multiscale computational approaches. We put stress on understanding the molecular properties, dynamics, and chemical bonding in endohedral fullerenes. We intend to model endohedral fullerenes and their molecular properties with inclusion of all the relevant physical effects, such as electron correlation, relativity, dynamics as well as media effects in the calculations. This will be done by combination of the electronic structure theory methods with the simulation approaches in a multiscale fashion.