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Theoretical and computational studies on metal-complex photosensitizers, photo-induced electron transfer, and electric characteristics of dye-sensitized solar cells (DSSC) are reviewed as a typical example of interacting molecular systems. For the photosensitizers, we focus on Ru(II) polypyridyl complexes. Electronic structure studies using the density functional theory are summarized with a particular interest on electronic factors giving appreciable influence on their UV/Vis absorption spectra. For photoinduced electron transfer, which has been suggested to be the most important process in DSSC, introduced are three quantum models each of which is useful for understanding either qualitative or quantitative aspects of the electronic process. For DSSC characteristics, some models of carrier transport are explained. From the materials science viewpoint, it is evident that coordination chemistry plays an important role for developing such an interacting molecular system where “variety of combination” and “structural hierarchy” are its characteristics. In this review, the current status and future challenges of theoretical and computational studies are pointed out with an emphasis on importance of theory-experiment collaborations.

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Electronic-Structure Studies on Metal Complexes and Theoretical/Computational Chemistry for Molecular-Systems Design - Progress in Research on Dye-Sensitized Solar Cell -