% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Mayer:626600,
      author       = {Mayer, Dennis and Titov, Evgenii and Lever, Fabiano and
                      Murillo Sánchez, Marta and Mehner, Lisa and Walz,
                      Constantin and Bozek, John and Saalfrank, Peter and Guehr,
                      Markus},
      title        = {{V}alence photoelectron spectra of thiouracils in the gas
                      phase},
      journal      = {The journal of chemical physics},
      volume       = {163},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PUBDB-2025-01501},
      pages        = {074301},
      year         = {2025},
      abstract     = {We present a combined experimental and theoretical study of
                      the vibrationally resolved valence photoelectron spectra of
                      the complete series of thiouracils (2-thiouracil,
                      4-thiouracil, and 2,4-dithiouracil) for binding energies
                      between 8 and 17 eV. The theoretical spectra were calculated
                      using equation-of-motion coupled cluster theory for
                      ionization potential combined with the time-independent
                      double-harmonic adiabatic Hessian approach. For all three
                      thiouracils, the first ionization potential is found between
                      8.4 and 8.7 eV, which is 1 eV lower than for the canonical
                      nucleobase uracil. Ionization bands up to 12 eV show strong
                      vibrational progressions and are well reproduced by the
                      calculations. These bands are attributed to the ionization
                      of (primarily) sulfur- and oxygen-localized valence
                      molecular orbitals. For higher binding energies, the
                      calculations indicate that nonadiabatic couplings are
                      important for the interpretation of the photoelectron
                      spectra.},
      cin          = {FS-FLASH},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-FLASH-20140814},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / DFG project G:(GEPRIS)445713302 - Untersuchung
                      der Dynamik von Thionukleobasen mittels Abfrage an der
                      Schwefel L-Kante (445713302) / SFB 1636 B05 - Mechanismen
                      photochemischer Reaktionen an metallischen Nanopartikeln
                      (B05) (536025008) / SFB 1636 A03 - Bindungsaktivierung und
                      molekulare Dynamik an Metallnanopartikeln untersucht mittels
                      Röntgenspektroskopie (A03) (535988987)},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)445713302 /
                      G:(GEPRIS)536025008 / G:(GEPRIS)535988987},
      experiment   = {EXP:(DE-MLZ)External-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:40815564},
      doi          = {10.1063/5.0279536},
      url          = {https://bib-pubdb1.desy.de/record/626600},
}