Computational Approaches in Molecular Recognition, Self-assembly, Electron Transport, and Surface Chemistry

Abstract

As computational methods have been drastically developed in parallel with the advancement of the computer and electronics industry, computational chemistry now shows a wide number of applications for many complicated supramolecular systems which were not feasible to carry out in the past. In many supramolecular systems, their structures and functions have been successfully understood with the aid of computational approaches. In this mini-review, several computational approaches will be introduced that have been applied to molecular recognition, self-assembly, photo-induced electron transfer, and chemical structures and reactions on surfaces as well as basic computational methods.

Keywords:

• Molecular recognition
• Self-assembly
• Electron transport
• Surface
• Density functional theory
• Ab initio calculations

Acknowledgements

This work was supported by the Korea Research Foundation Grant funded by the Korean Government (MOEHRD) (KRF-2006-311-C00082). We also gratefully acknowledge the BK21 programs.