Molecular Propensity as a Driver for Explorative Reactivity Studies

  title={Molecular Propensity as a Driver for Explorative Reactivity Studies},
  author={A. Vaucher and M. Reiher},
  journal={Journal of chemical information and modeling},
  volume={56 8},
  • A. Vaucher, M. Reiher
  • Published 2016
  • Physics, Computer Science, Medicine, Chemistry
  • Journal of chemical information and modeling
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and the comparison of their energies. Already the setup of these calculations limits the scope of the results that one will obtain, because several system-specific variables such as the charge and spin need to be set prior to the calculation. For a reliable exploration of reaction mechanisms, a considerable number of calculations with varying global parameters must be taken into account, or… Expand
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