Molecular Propensity as a Driver for Explorative Reactivity Studies

@article{Vaucher2016MolecularPA,
  title={Molecular Propensity as a Driver for Explorative Reactivity Studies},
  author={A. Vaucher and M. Reiher},
  journal={Journal of chemical information and modeling},
  year={2016},
  volume={56 8},
  pages={
          1470-8
        }
}
  • 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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...
1
2
...

References

SHOWING 1-10 OF 65 REFERENCES
Studying chemical reactivity in a virtual environment.
Systematic Error Estimation for Chemical Reaction Energies.
  • G. Simm, M. Reiher
  • Computer Science, Physics
  • Journal of chemical theory and computation
  • 2016
Interactive chemical reactivity exploration.
Heuristics-Guided Exploration of Reaction Mechanisms.
Advances in correlated electronic structure methods for solids, surfaces, and nanostructures.
...
1
2
3
4
5
...