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...

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Detalles Bibliográficos
Autores principales: Ko, Taehee, Heindel, Joseph P., Guan, Xingyi, Head-Gordon, Teresa, Williams-Young, David B., Yang, Chao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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