Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Liu, MJ; Dana, AG; Johnson, MS; Goldman, MJ; Jocher, A; Payne, AM; Grambow, CA; Han, KH; Yee, NW; Mazeau, EJ; Blondal, K; West, RH; Goldsmith, CF; Green, WH

Green, WH (corresponding author), MIT, Dept Chem Engn, Cambridge, MA 02139 USA.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (6): 2686

Abstract

In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to unders......

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