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@ARTICLE{He:599503,
      author       = {He, Lanhai and Tomaník, Lukáš and Malerz, Sebastian and
                      Trinter, Florian and Trippel, Sebastian and Belina, Michal
                      and Slavicek, Petr and Winter, Bernd and Küpper, Jochen},
      title        = {{S}pecific versus {N}onspecific {S}olvent {I}nteractions of
                      a {B}iomolecule in {W}ater},
      journal      = {The journal of physical chemistry letters},
      volume       = {14},
      number       = {46},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {PUBDB-2023-07453},
      pages        = {10499 - 10508},
      year         = {2023},
      abstract     = {Solvent interactions, particularly hydration, are vital in
                      chemical and biochemical systems. Model systems reveal
                      microscopic details of such interactions. We uncover a
                      specific hydrogen-bonding motif of the biomolecular building
                      block indole (C8H7N), tryptophan’s chromophore, in water:
                      a strong localized N–H···OH2 hydrogen bond, alongside
                      unstructured solvent interactions. This insight is revealed
                      from a combined experimental and theoretical analysis of the
                      electronic structure of indole in aqueous solution. We
                      recorded the complete X-ray photoemission and Auger spectrum
                      of aqueous-phase indole, quantitatively explaining all peaks
                      through ab initio modeling. The efficient and accurate
                      technique for modeling valence and core photoemission
                      spectra involves the maximum-overlap method and the
                      nonequilibrium polarizable-continuum model. A two-hole
                      electron-population analysis quantitatively describes the
                      Auger spectra. Core–electron binding energies for nitrogen
                      and carbon highlight the specific interaction with a
                      hydrogen-bonded water molecule at the N–H group and
                      otherwisenonspecific solvent interactions.},
      cin          = {FS-CFEL-CMI / FS-PETRA-S / DOOR ; HAS-User},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-CFEL-CMI-20220405 /
                      I:(DE-H253)FS-PETRA-S-20210408 /
                      I:(DE-H253)HAS-User-20120731},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / 6G3 - PETRA III (DESY) (POF4-6G3) / DFG project
                      390715994 - EXC 2056: CUI: Advanced Imaging of Matter
                      (390715994) / COMOTION - Controlling the Motion of Complex
                      Molecules and Particles (614507) / AQUACHIRAL - Chiral
                      aqueous-phase chemistry (883759) / DFG project 194651731 -
                      EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung
                      (CUI): Struktur, Dynamik und Kontrolle von Materie auf
                      atomarer Skala (194651731)},
      pid          = {G:(DE-HGF)POF4-631 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)390715994 / G:(EU-Grant)614507 /
                      G:(EU-Grant)883759 / G:(GEPRIS)194651731},
      experiment   = {EXP:(DE-H253)P-P04-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37970807},
      UT           = {WOS:001141297100001},
      doi          = {10.1021/acs.jpclett.3c01763},
      url          = {https://bib-pubdb1.desy.de/record/599503},
}