The Exploration of Chemical Reaction Networks.

  title={The Exploration of Chemical Reaction Networks.},
  author={J. Unsleber and M. Reiher},
  journal={Annual review of physical chemistry},
  • J. Unsleber, M. Reiher
  • Published 2020
  • Computer Science, Chemistry, Medicine, Physics
  • Annual review of physical chemistry
  • Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various algorithmic advances have shown that such structural screenings must and can be automated and routinely carried out. This will replace the standard approach of manually studying a selected and restricted number of molecular structures for a chemical mechanism… CONTINUE READING
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