書誌事項
- タイトル別名
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- Mechanical Interpretation of Coarse-grained Stiffness Matrix Based on Elastic-body Modeling of Molecular Assemblies.
抄録
<p>We have been developing a method for coarse-graining the low-frequency vibration modes of molecular assemblies, which affords a numerical representation of the down-sized stiffness matrix. In this study, we present an analytical representation of the stiffness matrix based on the elastic-body modeling of molecular assemblies. Comparison between the numerical and analytical data allows the 13 parameters regarding the dimension and mechanical properties of the putative elastic body. The results for 57 molecular dimers with various hydrogen-bond multiplicity demonstrate that the obtained parameters were physically reasonable and well-reproduced the wavenumbers of normal-mode vibrations.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 21 (4), 99-102, 2022
日本コンピュータ化学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390858707635815040
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- ISSN
- 13473824
- 13471767
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- Crossref
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- 抄録ライセンスフラグ
- 使用不可