Exact Topology of the Dynamic Probability Surface of an Activated Process by Persistent Homology.

  title={Exact Topology of the Dynamic Probability Surface of an Activated Process by Persistent Homology.},
  author={Farid Manuchehrfar and Huiyu Li and Wei Tian and Ao Ma and Jie Liang},
  journal={The journal of physical chemistry. B},
To gain insight into the reaction mechanism of activated processes, we introduce an exact approach for quantifying the topology of high-dimensional probability surfaces of the underlying dynamic processes. Instead of Morse indexes, we study the homology groups of a sequence of superlevel sets of the probability surface over high-dimensional configuration spaces using persistent homology. For alanine-dipeptide isomerization, a prototype of activated processes, we identify locations of… 
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  • Ao Ma, A. Dinner
  • Computer Science
    The journal of physical chemistry. B
  • 2005
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