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...
| Main Authors: | , , , , |
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| 格式: | Article |
| 語言: | en_US |
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Wiley Blackwell
2018
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| 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 |