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Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model
A priori calculation of thermophysical properties and predictive thermodynamic models can be very helpful for developing new industrial processes. Group contribution methods link the target property to contributions based on chemical groups or other molecular subunits of a given molecule. However, t...
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| 出版年: | J Cheminform |
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| 第一著者: | |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Springer International Publishing
2019
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6701077/ https://ncbi.nlm.nih.gov/pubmed/33430960 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0382-3 |
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