Automatic construction of transition states and on-the-fly...

Computational and Theoretical Chemistry 2020 / 08 Vol. 1184

Automatic construction of transition states and on-the-fly accurate kinetic calculations for reaction classes in automated mechanism generators

Li, Yongqing, Yao, Xiaoxia, Sun, Xiaohui, Li, Zerong, Wang, Jingbo, Li, Xiangyuan
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Volume:
1184
Journal:
Computational and Theoretical Chemistry
DOI:
10.1016/j.comptc.2020.112852
Date:
August, 2020
File:
PDF, 1.29 MB
2020
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