Design of Novel Functional Molecules, Ionophores, Nanoclusters, Nanomaterials, and Nanodevices, and Their Experimental Realization Kwang S. Kim Pohang University of Science and Technology Korea We highlight recent developments in our laboratory, wherein a large number of computational methods have been employed to design novel organic/biomolecular systems, nanomaterials and nanodevices based on molecular interactions (with ion/atom/molecule/electron/photon), molecular recognition, molecular clustering, and self-assembly phenomena. The success of our design strategy is validated by the experimental realization of some of the designed molecules. These include novel ionophores, organic nanotubes, and nanoelectromechanical devices. The predicted novel left-handed e-helix motifs in proteins, enzyme mimetics, endo-/exo-hedral fullerenes and carbon nanotubes are also highlighted. The organic nanotubes possess infinitely long one-dimensional hydrogen-bond arrays, and two-dimensional arrays with displaced A-A stacking interactions. The use of these nanotubes in the synthesis of quantum nanostructures is also discussed. We also elaborate on how redox properties of molecules can be employed to design nanoelectromechanical devices, which are of interest in the development of computer memories, molecular vehicles/tweezers in drug delivery, etc. In the course of the talk, we also elaborate on how each of the employed computational strategies can be fine-tuned to enable an efficient design of these nanosystems.