Representations of energy landscapes by sublevelset persistent homology: An example with n-alkanes.

  title={Representations of energy landscapes by sublevelset persistent homology: An example with n-alkanes.},
  author={Joshua Mirth and Yanqin Zhai and Johnathan Bush and Enrique G. Alvarado and Howie Jordan and Mark Heim and Bala Krishnamoorthy and Markus J. Pflaum and Aurora E. Clark and Z. Y. and Henry Adams},
  journal={The Journal of chemical physics},
  volume={154 11},
Encoding the complex features of an energy landscape is a challenging task, and often, chemists pursue the most salient features (minima and barriers) along a highly reduced space, i.e., two- or three-dimensions. Even though disconnectivity graphs or merge trees summarize the connectivity of the local minima of an energy landscape via the lowest-barrier pathways, there is much information to be gained by also considering the topology of each connected component at different energy thresholds… 
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