書誌事項
- タイトル別名
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- Theoretical Study on the Relation between the Frontier Orbital and the Conductance in Aromatic Single-Molecular Parallel Circuits
抄録
<p>According to the current superposition law in nanoscale, the conductance gets more than doubled when the number of paths is doubled. The superposition law can be applied to the molecular graph, which is a discrete mathematical expression for a structure consisting of nodes and edges. We previously revealed that the aromatic parallel circuit i.e. benzene molecule breaks the superposition law. In this paper, we show that [4n+2] annulenes also break the current superposition law from the viewpoint of orbital interaction between two fragments in the parallel circuit.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 18 (5), 227-229, 2019
日本コンピュータ化学会
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詳細情報 詳細情報について
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- CRID
- 1390002184881219200
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- NII論文ID
- 130007808009
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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
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可