First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

This paper presents our vision of how to use in silico approaches to extract the reaction mechanisms and kinetic parameters for complex condensed-phase chemical processes that underlie important technologies ranging from combustion to chemical vapor deposition. The goal is to provide an analytic des...

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Bibliographic Details
Published in:Proc Natl Acad Sci U S A
Main Authors: Ilyin, Daniil V., Goddard, William A., Oppenheim, Julius J., Cheng, Tao
Format: Artigo
Language:Inglês
Published: National Academy of Sciences 2019
Subjects:
Interfaces and Mixing: Nonequilibrium Transport Across the Scales Special Feature
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6744889/
https://ncbi.nlm.nih.gov/pubmed/30242137
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1701383115
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