Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation

Detailed chemical kinetic models offer valuable mechanistic insights into industrial applications. Automatic generation of reliable kinetic models requires fast and accurate radical thermochemistry estimation. Kineticists often prefer hydrogen bond increment (HBI) corrections from a closed-shell mol...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-04, Vol.128 (14), p.2891-2907
Hauptverfasser:	Pang, Hao-Wei, Dong, Xiaorui, Johnson, Matthew S., Green, William H.
Format:	Artikel
Sprache:	eng
Schlagworte:	A: New Tools and Methods in Experiment and Theory
Online-Zugang:	Volltext
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