title: Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: an integrated Car-Parrinello and TDDFT study.
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.
authors.affiliation: Istituto CNR di Scienze e Tecnologie Molecolari (ISTM-CNR), c/o Dipartimento di Chimica, Università di Perugia, I-06213 Perugia, Italy. simona@thch.unipg.it
authors.forename: Simona
authors.initials: S
authors.lastname: Fantacci
authors.forename: Filippo
authors.initials: F
authors.lastname: De Angelis
authors.forename: Antonio
authors.initials: A
authors.lastname: Sgamellotti
authors.forename: Alessandro
authors.initials: A
authors.lastname: Marrone
authors.forename: Nazzareno
authors.initials: N
authors.lastname: Re
mesh_terms: D000042:Absorption; D004247:DNA / Q000737:chemistry*; D004735:Energy Transfer; D007364:Intercalating Agents / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D010777:Photochemistry; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D013997:Time Factors
chemical_list: D007364:Intercalating Agents; D009942:Organometallic Compounds; D012428:Ruthenium; D004247:DNA