A Trajectory-Based Method to Explore Reaction Mechanisms

The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetic...

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Detalles Bibliográficos
Autores principales: Vázquez, Saulo A., Otero, Xose L., Martinez-Nunez, Emilio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Review
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321347/
https://www.ncbi.nlm.nih.gov/pubmed/30513663
http://dx.doi.org/10.3390/molecules23123156

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321347/
https://www.ncbi.nlm.nih.gov/pubmed/30513663
http://dx.doi.org/10.3390/molecules23123156

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