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Extension of the approximate 3D-RISM-KH molecular solvation theory to liquid aniline and pyridines
Four liquid aromatic nitrogen-containing compounds, viz. aniline, pyridine, 2-methylpyridine, and 2,6-dimethylpyridine, were analyzed with molecular dynamics simulations, three-dimensional reference interaction site model, and density functional theory calculations. These liquids are found to have m...
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| 主要な著者: | , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Elsevier
2022-01-01
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| シリーズ: | Results in Chemistry |
| 主題: | |
| オンライン･アクセス: | http://www.sciencedirect.com/science/article/pii/S2211715622000844 |
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