書誌事項
- タイトル別名
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- Vibration Spectrum Calculation Method for Solid Organic Crystals by Spectral Analysis Method
抄録
<p>We performed MD calculations on chloroform and 1,3,5-triamino-2,4,6-trinitrobebzene (TATB) and further frequency analysis under high pressure. Peaks around 3000 cm−1 of chloroform uniformly blue shifted, but ones around 3000 cm−1 of TATB were red shifted. It was concluded that whether hydrogen bonds are formed or not greatly influences the shift of the peaks of the two stretching 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 16 (4), 108-109, 2017
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
- 1390001205179496064
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- NII論文ID
- 130006892726
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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