Automated reaction mechanisms and kinetics with the nudged elastic band method-based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer.
Guan ZhangJin LiXinxin LiangZongkuan LiuPublished in: J. Comput. Chem. (2022)
Keyphrases
- experimental evaluation
- high accuracy
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- computational complexity
- detection method
- main contribution
- computationally efficient
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- prior knowledge
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- detection algorithm
- preprocessing
- similarity measure
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