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QTAIM and stress tensor interpretation of the (H2 O)5 potential energy surface

Tianlv Xu1, James Farrell2, Yuning Xu1

  • 1College of Chemistry & Chemical Engineering, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan, 410081, China.

Journal of Computational Chemistry
|October 4, 2016
PubMed

Keywords:
Poincaré-Hopfhydrogen-bondquantum theory of atoms in moleculesquantum topology phase diagramstress tensor

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