1.
J Chem Theory Comput
; 11(6): 2517-24, 2015 Jun 09.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26575551
RESUMO
We provide a methodology for deducing quantitative reaction models from reactive molecular dynamics simulations by identifying, quantifying, and evaluating elementary reactions of classical trajectories. Simulations of the inception stage of methane oxidation are used to demonstrate our methodology. The agreement of pathways and rates with available literature data reveals the potential of reactive molecular dynamics studies for developing quantitative reaction models.