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Towards identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method
We propose a new method for analyzing an ensemble of transition states in order to extract components of the reaction coordinate. We use the kernel Principal Component Analysis (kPCA), which is a generalization of the ordinary PCA that does not make a linearization approximation We applied this meth...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3058940/ https://ncbi.nlm.nih.gov/pubmed/21332236 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp111682x |
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