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Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset
[Image: see text] We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset(1) that contains ab initio molecular dynamics (MD) trajectories and normal modes along minimum energy paths. This approach was...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500976/ https://www.ncbi.nlm.nih.gov/pubmed/37585272 http://dx.doi.org/10.1021/acs.jctc.3c00426 |