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H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals:

Neil Qiang Su1, Jun Chen2, Zhigang Sun2

  • 1Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.

The Journal of Chemical Physics
|March 2, 2015
PubMed

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