On the importance of Lennard-Jones parameter calibration in QM/MM framework: reaction path tracing via free energy gradient method for ammonia ionization process in aqueous solution

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概要

• 論文の詳細を見る
• Chemical Society of Japanの論文

著者

• Nakagawa Yukinori

  Graduate School Of Information Science Nagoya University

関連論文

• On the Importance of Lennard-Jones Parameter Calibration in QM/MM Framework : Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution
• On the importance of Lennard-Jones parameter calibration in QM/MM framework: reaction path tracing via free energy gradient method for ammonia ionization process in aqueous solution

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