QM/PCM使

Yu-Ichiro Izato1, Mitsuo Koshi2

  • 1Faculty of Environment and Information Sciences, Yokohama National University, 79-7 Tokiwadai, Hodogaya-ku, Yokohama, Japan. izato-yuichiro-tk@ynu.ac.jp.

概括

这项研究引入了一个真实气体模型 (RGM),以准确计算液相分子,改善热力学预测. 通过使用自由体积,RGM提高了准确性,比传统的理想气体模型提供了更好的结果.

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