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@ARTICLE{Kcher:848387,
      author       = {Köcher, Simone Swantje and Schleker, Peter Philipp Maria
                      and Graf, Magnus Frederic and Eichel, Rüdiger-A. and
                      Reuter, Karsten and Granwehr, Josef and Scheurer, Christoph},
      title        = {{C}hemical shift reference scale for {L}i solid state {NMR}
                      derived byrst-principles {DFT} calculations},
      journal      = {Journal of magnetic resonance},
      volume       = {297},
      issn         = {1090-7807},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2018-03628},
      pages        = {33-41},
      year         = {2018},
      abstract     = {For studying electrode and electrolyte materials for
                      lithium ion batteries, solid-state (SS) nuclear magnetic
                      resonance (NMR) of lithium moves into focus of current
                      research. Theoretical simulations of magnetic resonance
                      parameters facilitate the analysis and interpretation of
                      experimental Li SS–NMR spectra and provide unique insight
                      into physical and chemical processes that are determining
                      the spectral profile. In the present paper, the accuracy and
                      reliability of the theoretical simulation methods of Li
                      chemical shielding values is benchmarked by establishing a
                      reference scale for Li SS–NMR of diamagnetic compounds.
                      The impact of geometry, ionic mobility and relativity are
                      discussed. Eventually, the simulation methods are applied to
                      the more complex lithium titanate spinel (Li4Ti5O12, LTO),
                      which is a widely discussed battery anode material.
                      Simulation of the Li SS–NMR spectrum shows that the
                      commonly adopted approach of assigning the resonances to
                      individual crystallographic sites is not unambiguous.},
      cin          = {IEK-9},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30347386},
      UT           = {WOS:000453112500005},
      doi          = {10.1016/j.jmr.2018.10.003},
      url          = {https://juser.fz-juelich.de/record/848387},
}