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@ARTICLE{Meier:41228,
      author       = {Meier, R. and Koglin, E.},
      title        = {{O}n {E}thylene {P}olymerisation with {A}luminium and
                      {S}candium {C}omplexes: {DFT} and {P}ost-{HF}
                      {C}alculations},
      journal      = {Macromolecular theory and simulations},
      volume       = {13},
      issn         = {1022-1344},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {PreJuSER-41228},
      pages        = {133 - 139},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The performance of Density Functional Theory (DFT) methods
                      in predicting ethylene polymerisation and/or oligomerisation
                      activity in selected aluminium and scandium based complexes
                      was studied using both DFT and post-Hartree-Fock CCSD(T)
                      calculations. Whereas previous reports have drawn attention
                      to the underestimation of the barrier for the beta-hydrogen
                      termination process for a few aluminium based species, we
                      found that the same holds for the corresponding scandium
                      complexes. New, however, is the observation that apart from
                      underestimating the energy barrier connected to
                      beta-hydrogen termination, the insertion of ethylene is also
                      several underestimated by the DFT methods applied compared
                      to post-Hartree-Fock calculations up to the CCSD(T) level.},
      keywords     = {J (WoSType)},
      cin          = {ICG-IV},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB50},
      pnm          = {Chemie und Dynamik der Geo-Biosphäre},
      pid          = {G:(DE-Juel1)FUEK257},
      shelfmark    = {Polymer Science},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000220056800003},
      doi          = {10.1002/mats.200300007},
      url          = {https://juser.fz-juelich.de/record/41228},
}