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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

DOI:
10.3791/60040-v

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05:51 min

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July 19, 2019

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, ,
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences, 2University of Chinese Academy of Sciences, 3XtalPi Inc. (Shenzhen Jingtai Technology Co., Ltd.), 4Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering,Jiangsu University of Technology

Chapters

  • 00:04Title
  • 01:17Pre-sits and Opt-sits
  • 02:36Running Production Simulations and Data Analysis
  • 04:08Results: Isotopic Effect on Double Transfer Process in Porphycene
  • 04:48Conclusion

Summary

자동 번역

자동 번역

A protocol that uses enhanced QM/MM method to investigate the isotopic effect on the double proton transfer process in porphycene is presented here.

Tags

Keywords: QM/MM MethodDouble Proton TransferIsotopic EffectPorphyceneReaction MechanismChemical ReactionOptimizationMolecular Dynamics

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