Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
Pepino, Ana Julieta
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...