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.
Photophysical properties of [Ru(phen)2(dppz)2+ intercalated into DNA: An integrated Car-Parrinello and TDDFT study
Simona Fantacci;Filippo De Angelis;Antonio Sgamellotti;
2005
Abstract
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.File in questo prodotto:
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