Studying chemical reactivity in a virtual environment.

@article{Haag2014StudyingCR,
  title={Studying chemical reactivity in a virtual environment.},
  author={Moritz P. Haag and M. Reiher},
  journal={Faraday discussions},
  year={2014},
  volume={169},
  pages={
          89-118
        }
}
Chemical reactivity of a set of reactants is determined by its potential (electronic) energy (hyper)surface. The high dimensionality of this surface renders it difficult to efficiently explore reactivity in a large reactive system. Exhaustive sampling techniques and search algorithms are not straightforward to employ as it is not clear which explored path will eventually produce the minimum energy path of a reaction passing through a transition structure. Here, the chemist's intuition would be… Expand

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