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@ARTICLE{Szczuka:1007597,
      author       = {Szczuka, Conrad and Eichel, Rüdiger-A. and Granwehr,
                      Josef},
      title        = {{G}auging the importance of structural parameters for
                      hyperfine coupling constants in organic radicals},
      journal      = {RSC Advances},
      volume       = {13},
      number       = {21},
      issn         = {2046-2069},
      address      = {London},
      publisher    = {RSC Publishing},
      reportid     = {FZJ-2023-02107},
      pages        = {14565 - 14574},
      year         = {2023},
      abstract     = {The identification of fundamental relationships between
                      atomic configuration and electronic structure typically
                      requires experimental empiricism or systematic theoretical
                      studies. Here, we provide an alternative statistical
                      approach to gauge the importance of structure parameters,
                      i.e., bond lengths, bond angles, and dihedral angles, for
                      hyperfine coupling constants in organic radicals. Hyperfine
                      coupling constants describe electron–nuclear interactions
                      defined by the electronic structure and are experimentally
                      measurable, for example, by electron paramagnetic resonance
                      spectroscopy. Importance quantifiers are computed with the
                      machine learning algorithm neighborhood components analysis
                      using molecular dynamics trajectory snapshots.
                      Atomic–electronic structure relationships are visualized
                      in matrices correlating structure parameters with coupling
                      constants of all magnetic nuclei. Qualitatively, the results
                      reproduce common hyperfine coupling models. Tools to use the
                      presented procedure for other radicals/paramagnetic species
                      or other atomic structure-dependent parameters are
                      provided.},
      cin          = {IEK-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {1223 - Batteries in Application (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1223},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37188254},
      UT           = {WOS:000986224300001},
      doi          = {10.1039/D3RA02476H},
      url          = {https://juser.fz-juelich.de/record/1007597},
}