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@ARTICLE{Banerjee:632797,
      author       = {Banerjee, Sourav and Jurek, Zoltan and Jin, Rui and Son,
                      Sang-Kil and Santra, Robin},
      title        = {{I}mpact of ionization potential depression on single
                      particle imaging},
      journal      = {Physical review research},
      volume       = {8},
      number       = {1},
      issn         = {2643-1564},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {PUBDB-2025-02222},
      pages        = {013025},
      year         = {2026},
      abstract     = {Ultraintense and ultrashort x-ray free-electron laser
                      (XFEL) pulses promise single particle imaging (SPI) via
                      enabling collection of diffraction data for nanocrystals, or
                      nano-size nonperiodic objects before the destruction of the
                      sample. Photoionization and subsequent processes lead to
                      plasma generation within the sample in such experiments. The
                      continuum energy levels of electrons for atoms and atomic
                      ions are lowered due to plasma screening, also known as
                      ionization potential depression (IPD). We theoretically
                      investigate the plasma formation and the effect of IPD in
                      the context of SPI with calculations performed on bulk
                      glycine, mimicking the interior of irradiated biological
                      macromolecules, e.g., proteins or viruses. To simulate the
                      plasma formation dynamics, we employ a nonequilibrium,
                      hybrid quantum-classical approach, combined with the
                      evaluation of the transient IPD from first-principles
                      electronic structure calculations considering the
                      time-dependent microscopic environment, which in earlier
                      work was applied to a solid-density plasma consisting of a
                      single atomic species [Phys. Rev. E 106, 015206 (2022)].
                      Here, this approach is extended to more than one atomic
                      species for applications to biological macromolecules in SPI
                      studies. Our work quantifies the effect and importance of
                      IPD in XFEL-based imaging of biological systems and provides
                      further guidance for simulations of electronic radiation
                      damage dynamics toward successful SPI experiments.},
      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          = {10.1103/6vbz-cxkn},
      url          = {https://bib-pubdb1.desy.de/record/632797},
}