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@ARTICLE{Kol:201318,
      author       = {Kolář, Michal H. and Carloni, Paolo and Hobza, Pavel},
      title        = {{S}tatistical analysis of σ-holes: a novel complementary
                      view on halogen bonding},
      journal      = {Physical chemistry, chemical physics},
      volume       = {16},
      number       = {36},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2015-03623},
      pages        = {19111 -},
      year         = {2014},
      abstract     = {To contribute to the understanding of noncovalent binding
                      of halogenated molecules with biological activity,
                      electrostatic potential (ESP) maps of more than 2500
                      compounds were thoroughly analysed. A peculiar region of
                      positive ESP, called the σ-hole, is a concept of central
                      importance for halogen bonding. We aim to simplify the view
                      on σ-holes and to provide general trends in organic
                      drug-like molecules. The results are in fair agreement with
                      crystallographic surveys of small molecules as well as
                      biomolecular complexes and may help to improve the intuition
                      of chemists when dealing with halogenated compounds.},
      cin          = {GRS / IAS-5 / INM-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330 /
                      I:(DE-Juel1)INM-9-20140121},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000341299500005},
      pubmed       = {pmid:25099396},
      doi          = {10.1039/C4CP02621G},
      url          = {https://juser.fz-juelich.de/record/201318},
}