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Development of a solvent-polarizable three-dimensional reference interaction-site model theory
http://hdl.handle.net/2237/00032507
http://hdl.handle.net/2237/00032507f73ccc7e-2b4e-4acb-8ddb-14b5067c20df
名前 / ファイル | ライセンス | アクション |
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5_0004173 (2.9 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2020-07-14 | |||||
タイトル | ||||||
タイトル | Development of a solvent-polarizable three-dimensional reference interaction-site model theory | |||||
言語 | en | |||||
著者 |
Yoshida, Norio
× Yoshida, Norio× Yamaguchi, Tsuyoshi |
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アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | Copyright 2020 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.152, n.11, 2020, p.114108) and may be found at (http://dx.doi.org/10.1063/5.0004173). | |||||
抄録 | ||||||
内容記述 | Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site model theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
内容記述 | ||||||
内容記述 | ファイル公開:2021/03/21 | |||||
言語 | ja | |||||
内容記述タイプ | Other | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | AIP Publishing | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
出版タイプ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1063/5.0004173 | |||||
ISSN(print) | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 0021-9606 | |||||
書誌情報 |
en : The Journal of Chemical Physics 巻 152, 号 11, p. 114108, 発行日 2020-03-21 |
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著者版フラグ | ||||||
値 | publisher |