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@ARTICLE{Gertig:904186,
      author       = {Gertig, Christoph and Fleitmann, Lorenz and Hemprich, Carl
                      and Hense, Janik and Bardow, André and Leonhard, Kai},
      title        = {{CAT}-{COSMO}-{CAMPD}: {I}ntegrated in silico design of
                      catalysts and processes based on quantum chemistry},
      journal      = {Computers $\&$ chemical engineering},
      volume       = {153},
      issn         = {0098-1354},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2021-05756},
      pages        = {107438 -},
      year         = {2021},
      abstract     = {Catalysts are of paramount importance as most chemical
                      processes would be uneconomical without suitable catalysts.
                      Consequently, the identification of appropriate catalysts is
                      a key step in chemical process design. However, the number
                      of potential catalysts is usually vast. To suggest promising
                      candidates for experimental testing, in silico catalyst
                      design methods are highly desirable. Still, such
                      computational methods are in their infancy. Moreover, simple
                      performance indicators are commonly employed as design
                      objective instead of evaluating the actual process
                      performance enabled by considered catalysts. Here, we
                      present the CAT-COSMO-CAMPD method for integrated in silico
                      design of homogeneous molecular catalysts and processes.
                      CAT-COSMO-CAMPD integrates design of molecular catalysts
                      with process optimization, enabling a process-based
                      evaluation of every designed candidate catalyst. Reaction
                      kinetics of catalytic reactions are predicted by advanced
                      quantum chemical methods. We demonstrate for a catalytic
                      carbamate-cleavage process that CAT-COSMO-CAMPD successfully
                      identifies catalyst molecules maximizing the predicted
                      process performance.},
      cin          = {IEK-10},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-10-20170217},
      pnm          = {899 - ohne Topic (POF4-899)},
      pid          = {G:(DE-HGF)POF4-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000684566700008},
      doi          = {10.1016/j.compchemeng.2021.107438},
      url          = {https://juser.fz-juelich.de/record/904186},
}