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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| 1.4771837.pdf | 220.19 kB | Adobe PDF | 見る/開く |
| タイトル: | Coronene-Transition Metal Complex: View from Quantum Chemistry and Statistical Mechanics |
| 著者: | Sato, Hirofumi    https://orcid.org/0000-0001-6266-9058 (unconfirmed)Kikumori, Chisa Sakaki, Shigeyoshi |
| キーワード: | coronene transition metal RISM-SCF electronic structure solvation structure |
| 発行日: | 10-Dec-2012 |
| 出版者: | AIP Publishing |
| 誌名: | AIP Conference Proceedings: International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009) |
| 巻: | 1504 |
| 開始ページ: | 887 |
| 終了ページ: | 890 |
| 抄録: | Coronene consists of seven peri-fused benzene rings, regarded as a small fragment of graphene. In the present contribution, the electronic structure as well as solvation structure of coronene and its transition metal complex were studied using density functional theory combined with a statistical mechanics for molecular liquid. |
| 記述: | "International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)"; Conference date: 29 September–4 October 2009; Location: Rhodes, Greece |
| 著作権等: | © 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. |
| URI: | http://hdl.handle.net/2433/187989 |
| DOI(出版社版): | 10.1063/1.4771837 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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