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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method

Masayuki Ohisa1, Hiroshi Yamataka, Michel Dupuis

  • 1Center for Quantum Life Sciences, and Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Hiroshima, 739-8526, Japan.

Physical Chemistry Chemical Physics : PCCP
|January 31, 2008
PubMed

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