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@ARTICLE{Faccial:639647,
      author       = {Faccialà, Davide and Bonanomi, Matteo and Tenorio, Bruno
                      Nunes Cabral and Avaldi, Lorenzo and Bolognesi, Paola and
                      Callegari, Carlo and Coreno, Marcello and Coriani, Sonia and
                      Decleva, Piero and Devetta, Michele and Došlić, Nađa and
                      De Fanis, Alberto and Di Fraia, Michele and Lever, Fabiano
                      and Mazza, Tommaso and Meyer, Michael and Mullins, Terry and
                      Ovcharenko, Yevheniy and Pal, Nitish and Piancastelli, Maria
                      Novella and Richter, Robert and Rivas, Daniel E. and
                      Sapunar, Marin and Senfftleben, Björn and Usenko, Sergey
                      and Vozzi, Caterina and Gühr, Markus and Prince, Kevin and
                      Plekan, Oksana},
      title        = {{U}nraveling the {R}elaxation {D}ynamics of {U}racil:
                      {I}nsights from {T}ime-{R}esolved {X}-ray {P}hotoelectron
                      {S}pectroscopy},
      journal      = {Journal of the American Chemical Society},
      volume       = {147},
      number       = {34},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {PUBDB-2025-04604},
      pages        = {30694 - 30707},
      year         = {2025},
      note         = {cc-by},
      abstract     = {We report a study of the electronic and nuclear relaxation
                      dynamics of the photoexcited RNA base uracil in the gas
                      phase using time-resolved core-level photoelectron
                      spectroscopy together with high-level calculations. The
                      dynamics was investigated by trajectory surface hopping
                      calculations, and the core ionization energies were
                      calculated for geometries sampled from these. The molecule
                      was excited by a UV laser and dynamics probed on the oxygen,
                      nitrogen, and carbon sites by core electron spectroscopy. We
                      find that the main de-excitation channel of the initially
                      excited S2(ππ*) state involves internal conversion to the
                      S1(nπ*) state with a time constant of 17 ± 4 fs, while a
                      portion of S2(ππ*) population returns directly to the
                      ground state by internal conversion. We find no evidence
                      that the S1(nπ*) state decays to the ground state; instead,
                      it decays to triplet states with a time constant of 1.6 ±
                      0.4 ps. Oscillations of the S1(nπ*) state O 1s intensity as
                      a function of time correlate with those of calculated
                      C4═O8 and C5═C6 bond lengths, which undergo a sudden
                      expansion following the initial π → π* excitation. Our
                      calculations support our interpretation of the data and
                      provide detailed insight into the relaxation processes of
                      uracil.},
      cin          = {FS-FLASH},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-FLASH-20140814},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632) / TR-AES - Theoretical beamlines to
                      time-resolved ultrafast Auger electron spectroscopy
                      (101027796)},
      pid          = {G:(DE-HGF)POF4-632 / G:(EU-Grant)101027796},
      experiment   = {EXP:(DE-H253)XFEL-SQS-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:40802197},
      doi          = {10.1021/jacs.5c04874},
      url          = {https://bib-pubdb1.desy.de/record/639647},
}