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@ARTICLE{Goullieux:642349,
      author       = {Goullieux, Mathilde and Ferté, Anthony and Martinez
                      Gutierrez, Ana and Inhester, Ludger and Santra, Robin},
      title        = {{U}ltrafast radiation chemistry of glycine in aqueous
                      solution},
      journal      = {The journal of chemical physics},
      volume       = {164},
      number       = {8},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PUBDB-2025-05504},
      pages        = {084504},
      year         = {2026},
      abstract     = {Investigating the ultrafast dynamics of primary biological
                      compounds is crucial to gaininsights on radiation damage. We
                      computationally investigate the ionization-induceddynamics
                      of glycine in an aqueous solution. By employing
                      fewest-switches-surface hoppingsimulations, we specifically
                      address ionization in different orbital levels of the
                      glycinemolecule as well as in water molecules in its
                      solvation shell. Upon ionization, glycineundergoes rapid
                      fragmentation on the Cα -C bond, resulting in the formation
                      of CO2 andthe methylamine (+H3NH2C·) radical. Our analysis
                      shows that the solvation shell has littleeffect on the
                      fragmentation dynamics. When ionized on water, or a deeper
                      valence orbitalof glycine, the system first relaxes to the
                      ground state, involving transfer of the valencehole between
                      water and glycine. The associated redox reaction exemplifies
                      the oxidizingpower of H2O · +.},
      cin          = {FS-CFEL-3 / CFEL-DESYT},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-CFEL-3-20120731 /
                      I:(DE-H253)CFEL-DESYT-20160930},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / DFG project G:(GEPRIS)390715994 - EXC 2056:
                      CUI: Tiefe Einblicke in Materie (390715994)},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)390715994},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1063/5.0316290},
      url          = {https://bib-pubdb1.desy.de/record/642349},
}