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@ARTICLE{Mitra:1024589,
      author       = {Mitra, Souvik and Heuer, Andreas and Diddens, Diddo},
      title        = {{E}lectron transfer reaction of {TEMPO}-based organic
                      radical batteries in different solvent environments:
                      comparing quantum and classical approaches},
      journal      = {Physical chemistry, chemical physics},
      volume       = {26},
      number       = {4},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2024-02263},
      pages        = {3020 - 3028},
      year         = {2024},
      abstract     = {In this study, we delve into the complex electron transfer
                      reactions associated with the redox-active
                      (2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO), a common
                      component in organic radical batteries (ORBs). Our approach
                      estimates quantum electron-transfer (ET) energies using
                      Density Functional Theory (DFT) calculations by sampling
                      from structures simulated classically. This work presents a
                      comparative study of reorganization energies in ET reactions
                      across different solvents. Furthermore, we investigate how
                      changes in the electrolyte environment can modify the
                      reorganization energy and, consequently, impact ET dynamics.
                      We also explore the relationship between classical and
                      quantum vertical energies using linear regression models.
                      Importantly, this comparison between quantum and classical
                      vertical energies underscores the role of quantum effects,
                      like charge delocalization, in offering added stabilization
                      post-redox reactions. These effects are not adequately
                      represented by the classical vertical energy distribution.
                      Our study shows that, although we find a significant
                      correlation between the vertical energies computed by DFT
                      and the classical force field, the regression parameters
                      depend on the solvent, highlighting that classical methods
                      should be benchmarked by DFT before applying them to novel
                      electrolyte materials.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122) / DFG project
                      422726248 - SPP 2248: Polymer-basierte Batterien
                      (422726248)},
      pid          = {G:(DE-HGF)POF4-1221 / G:(GEPRIS)422726248},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38179667},
      UT           = {WOS:001136882100001},
      doi          = {10.1039/D3CP04111E},
      url          = {https://juser.fz-juelich.de/record/1024589},
}