% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@INPROCEEDINGS{Vereecken:889019,
      author       = {Vereecken, Luc},
      title        = {{T}heory-based {S}tructure-activity relationships for use
                      in atmospheric chemistry},
      reportid     = {FZJ-2020-05393},
      year         = {2020},
      abstract     = {The development of (semi-)explicit chemical kinetic models
                      for atmospheric chemistry relies on an accurate assessment
                      of the reaction rates and product yields for the elementary
                      reactions in the model. For a large fraction of the
                      reactions in an extensive oxidation mechanism, no direct
                      experimental or theoretical data exists, or the information
                      available does not span the required range of reaction
                      conditions. Structure-activity relationships (SARs) are then
                      used to predict the required data, where each SAR captures
                      the known reactivity trends for a given reaction class.
                      Preferably, the SAR links the molecular structure directly
                      to the reactivity, without the need of additional input data
                      beyond the molecular graph.Experimental and theoretical
                      studies are highly complementary to derive SARs. In recent
                      years, the improved predictive capabilities of theoretical
                      methods, and the ability to affordably examine systematic
                      series of reactions in a given class theoretically, have
                      allowed theory-based data to become an important source of
                      information in the development of SARs. A number of recent
                      SARs will be discussed, in which theory-based methods have
                      played an important role in their formulation. This includes
                      recent SARs on the H-migration in alkylperoxy radicals, as
                      well as systematic data on alkoxy radical decomposition, and
                      the reactions of oxygenated Criegee intermediates. Where
                      possible, the performance of these SARs will be compared to
                      experimental data.},
      month         = {Nov},
      date          = {2020-11-09},
      organization  = {Atmospheric Chemical Mechanisms
                       Conference, virtual (U.S.A.), 9 Nov
                       2020 - 20 Nov 2020},
      subtyp        = {Invited},
      cin          = {IEK-8},
      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)6},
      url          = {https://juser.fz-juelich.de/record/889019},
}