An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation

Automatic kinetic mechanism generation, virtual high‐throughput screening, and automatic transition state search are currently trending applications requiring exploration of a large molecule space. Large‐scale search requires fast and accurate estimation of molecules' properties of interest, su...

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書目詳細資料
Main Authors: Han, Kehang, Jamal, Adeel, Grambow, Colin A., Buras, Zachary, Green Jr, William H
其他作者: Massachusetts Institute of Technology. Department of Chemical Engineering
格式: Article
語言:en_US
出版: Wiley Blackwell 2018
在線閱讀:http://hdl.handle.net/1721.1/114934
https://orcid.org/0000-0002-0628-5305
https://orcid.org/0000-0002-2204-9046
https://orcid.org/0000-0002-6797-8578
https://orcid.org/0000-0003-2603-9694