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@ARTICLE{Greuling:16344,
      author       = {Greuling, A. and Rohlfing, M. and Temirov, R. and Tautz,
                      F.S. and Anders, F.B.},
      title        = {{A}b initio study of a mechanically gated molecule: {F}rom
                      weak to strong correlation},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {12},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-16344},
      pages        = {125413},
      year         = {2011},
      note         = {We thank the Deutsche Forschungsgemeinschaft for financial
                      support (Grants RO 1318/6-1, AN 275/6-2, and TA 244/5-2).
                      Computational resources have been provided by the John von
                      Neumann Institut fur Computing (NIC) at the
                      Forschungszentrum Julich.},
      abstract     = {The electronic spectrum of a chemically contacted molecule
                      in the junction of a scanning tunneling microscope can be
                      modified by tip retraction. We analyze this effect by a
                      combination of density-functional, many-body perturbation,
                      and numerical renormalization-group theories taking into
                      account both the nonlocality and the dynamics of electronic
                      correlation. Our findings, in particular the evolution from
                      a broad quasiparticle resonance below to a narrow Kondo
                      resonance at the Fermi energy, correspond to the
                      experimental observations.},
      keywords     = {J (WoSType)},
      cin          = {PGI-3 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106 / $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000294566200016},
      doi          = {10.1103/PhysRevB.84.125413},
      url          = {https://juser.fz-juelich.de/record/16344},
}