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@ARTICLE{Oberti:641208,
      author       = {Oberti, Linda and Avaldi, Lorenzo and Bolognesi, P. and
                      Bonanomi, M. and Borrego-Varillas, R. and Callegari, Carlo
                      and Carlini, L. and Chiarinelli, J. and Ciekalski, E. and
                      Coreno, M. and Devetta, M. and Di Fraia, M. and Garavelli,
                      M. and Goffe, M. and Grazioli, C. and Montorsi, F. and
                      Prince, K. C. and Richter, R. and Segatta, F. and
                      Waldmannstetter, S. and Cerullo, G. and Dube, H. and Plekan,
                      O. and Facciala, Davide and Vozzi, Caterina and Nenov,
                      Artur},
      title        = {{C}haracterization of the hemithioindigo photoswitch and
                      its derivatives with x-ray photoabsorption and photoemission
                      spectroscopies},
      journal      = {The journal of chemical physics},
      volume       = {162},
      number       = {24},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PUBDB-2025-04939},
      pages        = {244202},
      year         = {2025},
      abstract     = {In this study, we investigate the electronic structure of
                      hemithioindigo–hemistilbene (HTI) photoswitches and their
                      functionalized derivatives, HTI-OMe and HTI-SMe, using x-ray
                      photoemission spectroscopy (XPS) and near-edge x-ray
                      absorption fine structure (NEXAFS) spectroscopy. HTI
                      compounds are known for their high quantum yield, thermal
                      bistability, and rapid photoisomerization, making them
                      promising candidates for applications in molecular motors,
                      optical materials, and photocatalysis. Our analysis,
                      supported by first-principles simulations, reveals how the
                      conjugation of heteroatoms within the π-system affects the
                      core-level chemical shifts and ionization intensities in
                      XPS, while NEXAFS probes the influence of substituents on
                      virtual molecular orbitals and energy transitions. In
                      particular, the comparison between different functionalized
                      HTIs allowed us to evaluate the effect of electronic
                      relaxation following core-level photoionization and
                      photo-excitation. These results provide a detailed
                      understanding of the influence of functionalization on the
                      electron distribution of HTI compounds, providing a robust
                      foundation for the study and control of ultrafast charge
                      transfer and photoswitching mechanisms in these molecular
                      systems.},
      cin          = {FS-ATTO},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-ATTO-20170403},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631)},
      pid          = {G:(DE-HGF)POF4-631},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1063/5.0271164},
      url          = {https://bib-pubdb1.desy.de/record/641208},
}