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@ARTICLE{Gertig:889920,
      author       = {Gertig, Christoph and Leonhard, Kai and Bardow, André},
      title        = {{C}omputer-aided molecular and processes design based on
                      quantum chemistry: current status and future prospects},
      journal      = {Current opinion in chemical engineering},
      volume       = {27},
      issn         = {2211-3398},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2021-00528},
      pages        = {89 - 97},
      year         = {2020},
      abstract     = {Computer-Aided Molecular Design (CAMD) enables the
                      automated exploration of chemical space and thus offers
                      great possibilities for efficient design of chemical
                      products. The key to reliable CAMD is a sound prediction of
                      the properties of desired products, where quantum
                      chemistry-based (quantum chemical, QC) prediction methods
                      offer unique opportunities. In this article, we discuss CAMD
                      methods based on QC and highlight two important fields of
                      application: the design of solvents and of molecular
                      catalysts. Screening of separation solvents based on
                      physical property targets can be regarded as established by
                      now. However, the integration of molecular design and
                      process design remains an important challenge. For the
                      design of reactive systems, transition state theory provides
                      a sound basis. However, efficient CAMD methods and tools
                      based on quantum chemistry are still in their infancy.
                      Recent results and the unexplored opportunities of quantum
                      chemistry make the development of QC-based CAMD methods a
                      promising field of research.},
      cin          = {IEK-10},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-10-20170217},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000544589400012},
      doi          = {10.1016/j.coche.2019.11.007},
      url          = {https://juser.fz-juelich.de/record/889920},
}