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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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H-ZSM-5に対するベンゼンエチル化の量子化学モデリング 化学的精度に近づく:ハイブリッドMP2:DFT研究

Niels Hansen1, Torsten Kerber, Joachim Sauer

  • 1Department of Chemical Engineering, Hamburg University of Technology, D-21073 Hamburg, Germany. n.hansen@tuhh.de

Journal of the American Chemical Society
|August 4, 2010
PubMed
まとめ

この研究では,ハイブリッドのMP2:DFT方法を使用して,H-ZSM-5に対するベンゼンアルキル化を正確に計算し,工業用途の正確な吸収エンタルピーと活性化エネルギーバリアが得られます.

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