Efficient Free-energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

• Tatsuya Joutsuka

  Institute of Quantum Beam Science, Graduate School of Science and Engineering, Ibaraki University, Hitachi, Ibaraki 316-8511, Japan

• Koji Ando

  Department of Information and Sciences, Tokyo Woman’s Christian University, 2-6-1 Zenpukuji, Suginami-ku, Tokyo 167-8585, Japan

Journal

• Chemistry Letters

  Chemistry Letters 50 (7), 1325-1328, 2021-07-05

  Oxford University Press (OUP)

Keywords

• General Chemistry

Details

• CRID: 1360288712317308928
• NII Article ID: 130008065512
• DOI: 10.1246/cl.210132
• ISSN: 13480715
• ISSN: 03667022
• Web Site: http://www.journal.csj.jp/doi/pdf/10.1246/cl.210132
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