Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Authors:
Top Cited Papers
Publisher website
Google Scholar
Abstract
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.
Funding Information
  • Deutsche Forschungsgemeinschaft (EXC 236, GSC 111)

This publication has 50 references indexed in Scilit: