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)
  • Related identifiers: doi: 10.1021/acs.jpclett.7b00316
  • Subject: Computational photochemistry, Computational spectroscopy, QM/MM, CASPT2/MM, photoprotection, DNA, Pyrimidine

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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