Integrated Reaction Path Processing from Sampled Structure Sequences.

  title={Integrated Reaction Path Processing from Sampled Structure Sequences.},
  author={M. Heuer and A. Vaucher and Moritz P. Haag and M. Reiher},
  journal={Journal of chemical theory and computation},
  volume={14 4},
  • M. Heuer, A. Vaucher, +1 author M. Reiher
  • Published 2018
  • Computer Science, Physics, Medicine, Chemistry
  • Journal of chemical theory and computation
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the construction of reaction networks that are required for the kinetic analysis of chemical systems. For this purpose, however, the sampled information must be processed to obtain stable chemical structures and associated transition states. The manual extraction… Expand
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