Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories

[Image: see text] Efficient sampling in both configuration and trajectory spaces, combined with mechanism analyses via data mining, allows a systematic investigation of the thermodynamics, kinetics, and molecular-detailed dynamics of chemical reactions in solution. Through a Bayesian learning algori...

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Detalles Bibliográficos
Autores principales: Zhang, Jun, Zhang, Zhen, Yang, Yi Isaac, Liu, Sirui, Yang, Lijiang, Gao, Yi Qin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5445542/
https://www.ncbi.nlm.nih.gov/pubmed/28573202
http://dx.doi.org/10.1021/acscentsci.7b00037

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5445542/
https://www.ncbi.nlm.nih.gov/pubmed/28573202
http://dx.doi.org/10.1021/acscentsci.7b00037

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