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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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A theoretical study on C-COOH homolytic bond dissociation enthalpies

Jing Shi1, Xiong-Yi Huang, Jun-Peng Wang

  • 1Department of Chemistry, University of Science and Technology of China, Hefei, 230026, China. shijing@ustc.edu.cn

The Journal of Physical Chemistry. A
|May 11, 2010
PubMed

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