Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides

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Pepino , Ana Julieta; Segarra-Martí , Javier; Nenov , Artur; Improta , Roberto; Garavelli , Marco;
(2017)
  • Publisher: American Chemical Society
  • Related identifiers: doi: 10.1021/acs.jpclett.7b00316
  • Subject: [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry | Computational photochemistry, Computational spectroscopy, QM/MM, CASPT2/MM, photoprotection, DNA, Pyrimidine
    arxiv: Physics::Chemical Physics

For the first time, ultrafast deactivations of photoexcited water-solvated pyrimidine nucleosides are mapped employing hybrid QM(CASPT2)/MM(AMBER) optimizations that account for explicit solvation, sugar effects, and dynamically correlated potential energy surfaces. Low... View more
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