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A Novel Valence-Bond-Based Automatic Diabatization Method by Compression

Yang Zhang1, Peifeng Su1, Benjamin Lasorne2

  • 1The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering,, Xiamen University, Xiamen, Fujian 361005, China.

The Journal of Physical Chemistry Letters
|June 11, 2020
PubMed

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