Modeling of azobenzene-based compounds

Azobenzene is by far the most studied photochromic molecule and its applications range from optical storage to bio-engineering. To exploit the great potential of azobenzene, one must achieve deep understanding of its photochemistry as single molecule in solution AS WELL AS in-chain moiety and pendent group in macromolecular structures. With the advent of computer-aided simulation scientists have been able to match experimental data with computational models. In this chapter, a review on the modeling of azobenzene-containing molecules in different conditions and environments IS provided with a special focus on advanced applications of photo-controllable materials, such as molecular machines and photoactivation of bio-molecules.