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Photophysical Properties of [Ru(phen)2(dppz)]2+ Intercalated into DNA:  An Integrated Car−Parrinello and TDDFT Study

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posted on 2005-10-19, 00:00 authored by Simona Fantacci, Filippo De Angelis, Antonio Sgamellotti, Alessandro Marrone, Nazzareno Re
Combined Car−Parrinello and time-dependent DFT calculations performed on [Ru(phen)2dppz]2+ intercalated into an adenine−thymine tetramer reveal a remarkable influence of the base pairs in determining the electronic structure and the character of the excited states involved in the absorption and emission processes.

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