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A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil

[Image: see text] Accurate excited-state quantum chemical calculations on 2-thiouracil, employing large active spaces and up to quadruple-ζ quality basis sets in multistate complete active space perturbation theory calculations, are reported. The results suggest that the main relaxation path for 2-t...

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Bibliografische gegevens
Gepubliceerd in:J Phys Chem A
Hoofdauteurs: Mai, Sebastian, Marquetand, Philipp, González, Leticia
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: American Chemical Society 2015
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4568544/
https://ncbi.nlm.nih.gov/pubmed/26284285
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.5b06639
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