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@ARTICLE{Green:640486,
      author       = {Green, Alice and Chen, Keyu and BHATTACHARYYA, SURJENDU and
                      Allum, Felix and Usenko, Sergey and Ashfold, Michael N. R.
                      and Baumann, Thomas M. and Borne, Kurtis and Brouard, Mark
                      and Burt, Michael and Curchod, Basile and Erk, Benjamin and
                      Forbes, Ruaridh and Ibele, Lea-Maria and Ingle, Rebecca and
                      Van Sa Lam, Huynh and Li, Xiang and Lin, Kang and Mazza,
                      Tommaso and McManus, Joseph and Meyer, Michael and Mullins,
                      Terence and Figueira Nunes, Joao Pedro and Rivas, Daniel E.
                      and Roerig, Aljoscha and Rouzée, Arnaud and Schmidt,
                      Philipp and Searles, John and Senfftleben, Björn and
                      Stapelfeldt, Henrik and Tanyag, Rico Mayro P. and Trinter,
                      Florian and Venkatachalam, Anbu and Wang, Enliang and Warne,
                      Emily M. and Weber, Peter M. and Wolf, Thomas and Jahnke,
                      Till and Rudenko, Artem and Boll, Rebecca and Rolles,
                      Daniel},
      title        = {{V}isualizing the {T}hree-{D}imensional {A}rrangement of
                      {H}ydrogen {A}toms in {O}rganic {M}olecules by {C}oulomb
                      {E}xplosion {I}maging},
      journal      = {Journal of the American Chemical Society},
      volume       = {147},
      number       = {41},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {PUBDB-2025-04808},
      pages        = {37133 - 37143},
      year         = {2025},
      note         = {Waiting for fulltext},
      abstract     = {Structure-sensitive methods based on femtosecond light or
                      electron pulses are now making it possible to measure how
                      molecular structures change during light-induced processes.
                      Despite significant progress, high-fidelity imaging of
                      nuclear positions remains a challenge even for relatively
                      small molecular systems and, notably, regarding the
                      positions of hydrogen atoms. As demonstrated in recent work,
                      X-ray-induced Coulomb explosion imaging (CEI) may overcome
                      this obstacle, as its sensitivity does not depend on the
                      mass of the imaged atoms. The photoinduced ring opening of
                      the heterocyclic molecule 2(5H)-thiophenone has attracted
                      recent interest. Here, we show that CEI offers a powerful
                      route to imaging the peripheral H atoms in this molecule and
                      thus, more generally, to tracking detailed nuclear motions
                      (e.g., isomerizations) in organic molecules on ultrafast
                      time scales. Specifically, we record momentum-space Coulomb
                      explosion images that report on the three-dimensional
                      positioning of all nuclei within the molecule, for instance,
                      distinguishing H atoms in C–H bonds that lie within or are
                      directed out of the plane defined by the heavy atoms. The
                      prospect of imaging peripheral H atoms to probe
                      photochemical dynamics is explored by coupling ab initio
                      molecular dynamics with classical Coulomb explosion
                      simulations, thereby differentiating potential photoproduct
                      isomers, including those whose structures primarily differ
                      in the position of the hydrogens.},
      cin          = {FS-FLASH-O / FS-PETRA-S / XFEL-User / $XFEL_E2_SQS$ /
                      CFEL-ATTO},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-FLASH-O-20160930 /
                      I:(DE-H253)FS-PETRA-S-20210408 /
                      I:(DE-H253)XFEL-User-20170713 /
                      $I:(DE-H253)XFEL_E2_SQS-20210408$ /
                      I:(DE-H253)CFEL-ATTO-20180413},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / DFG project G:(GEPRIS)509471550 - Dynamik
                      photoionisations-induzierter Prozesse in laser-präparierten
                      Molekülen in der Gasphase und der wässrigen Phase
                      (509471550) / SINDAM - Sunlight-Induced Nonadiabatic
                      Dynamics of Atmospheric Molecules (803718)},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)509471550 /
                      G:(EU-Grant)803718},
      experiment   = {EXP:(DE-H253)XFEL-SQS-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/jacs.5c08730},
      url          = {https://bib-pubdb1.desy.de/record/640486},
}