An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation

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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Bibliographic Details
Main Authors: Han, Kehang, Jamal, Adeel, Grambow, Colin A., Buras, Zachary, Green Jr, William H
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:en_US
Published: Wiley Blackwell 2018
Online Access: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

Internet

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

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