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@ARTICLE{OrtizMahecha:640689,
      author       = {Ortiz-Mahecha, Carlos and Schwob, Lucas and Leroux,
                      Juliette and Bari, Sadia and Meissner, Robert and Bande,
                      Annika},
      title        = {{X}-ray absorption spectroscopy reveals charge transfer in
                      π-stacked aromatic amino acids},
      journal      = {Physical chemistry, chemical physics},
      volume       = {27},
      number       = {16},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2025-04829},
      pages        = {8202 - 8211},
      year         = {2025},
      abstract     = {X-ray absorption spectroscopy (XAS) and quantum mechanical
                      calculations bear great potential to unravel π stacking
                      side-chain interaction properties and structure in, e.g.,
                      proteins. However, core-excited state calculations for
                      proteins and their associated interpretation for π–π
                      interactions are challenging due to the complexity of the
                      non-covalent interactions involved. A theoretical analysis
                      is developed to decompose the core-to-valence transitions
                      into their atomic contributions in order to characterize the
                      π stacking of aromatic amino acids as a function of their
                      non-covalent distance change. Three models were studied as a
                      non-covalent mixed dimers of the phenylalanine, tyrosine and
                      tryptophan amino acids. We found that there are carbon 1s
                      → π* charge transfer transitions associated with the
                      non-covalently paired aromatic amino acids through their
                      side chains. The atomic-centered contributions to the
                      electronic transition density quantify the excited state
                      charge transfer of the pairing amino acid models,
                      highlighting the π stacking interactions between their
                      aromatic side chains.},
      cin          = {FS-BIG},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-BIG-20220318},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633) / AIM, DFG project
                      G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of
                      Matter (390715994) / DFG project G:(GEPRIS)217133147 - SFB
                      1073: Kontrolle von Energiewandlung auf atomaren Skalen
                      (217133147)},
      pid          = {G:(DE-HGF)POF4-633 / G:(GEPRIS)390715994 /
                      G:(GEPRIS)217133147},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101 / EXP:(DE-H253)P-P24-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1039/D4CP04615C},
      url          = {https://bib-pubdb1.desy.de/record/640689},
}