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@ARTICLE{Vereecken:857554,
      author       = {Vereecken, L. and Aumont, B. and Barnes, I. and Bozzelli,
                      J. W. and Goldman, M. J. and Green, W. H. and Madronich, S.
                      and Mcgillen, M. R. and Mellouki, A. and Orlando, J. J. and
                      Picquet-Varrault, B. and Rickard, A. R. and Stockwell, W. R.
                      and Wallington, T. J. and Carter, W. P. L.},
      title        = {{P}erspective on {M}echanism {D}evelopment and
                      {S}tructure-{A}ctivity {R}elationships for {G}as-{P}hase
                      {A}tmospheric {C}hemistry},
      journal      = {International journal of chemical kinetics},
      volume       = {50},
      number       = {6},
      issn         = {0538-8066},
      address      = {New York, NY},
      publisher    = {Wiley},
      reportid     = {FZJ-2018-06545},
      pages        = {435 - 469},
      year         = {2018},
      abstract     = {This perspective gives our views on general aspects and
                      future directions of gas‐phase atmospheric chemical
                      kinetic mechanism development, emphasizing on the work
                      needed for the sustainable development of chemically
                      detailed mechanisms that reflect current kinetic,
                      mechanistic, and theoretical knowledge. Current and future
                      mechanism development efforts and research needs are
                      discussed, including software‐aided autogeneration and
                      maintenance of kinetic models as a future‐proof approach
                      for atmospheric model development. There is an overarching
                      need for the evaluation and extension of
                      structure‐activity relationships (SARs) that predict the
                      properties and reactions of the many multifunctionalized
                      compounds in the atmosphere that are at the core of detailed
                      mechanisms, but for which no direct chemical data are
                      available. Here, we discuss the experimental and theoretical
                      data needed to support the development of mechanisms and
                      SARs, the types of SARs relevant to atmospheric chemistry,
                      the current status and limitations of SARs for various types
                      of atmospheric reactions, the status of thermochemical
                      estimates needed for mechanism development, and our outlook
                      for the future. The authors have recently formed a SAR
                      evaluation working group to address these issues.},
      cin          = {IEK-8},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {243 - Tropospheric trace substances and their
                      transformation processes (POF3-243)},
      pid          = {G:(DE-HGF)POF3-243},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000430292100005},
      doi          = {10.1002/kin.21172},
      url          = {https://juser.fz-juelich.de/record/857554},
}