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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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| Publicado no: | Proc Natl Acad Sci U S A |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2019
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| Assuntos: | |
| Acesso em linha: | 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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