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Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy

Yafu Guan1,2, Shuo Yang1,2, Dong H Zhang1,2

  • 1State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry , Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023 , People's Republic of China.

The Journal of Physical Chemistry. A
|March 8, 2018
PubMed

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