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Efficient prediction of reaction paths through molecular graph and reaction network analysis

Despite remarkable advances in computational chemistry, prediction of reaction mechanisms is still challenging, because investigating all possible reaction pathways is computationally prohibitive due to the high complexity of chemical space. A feasible strategy for efficient prediction is to utilize...

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Detalles Bibliográficos
Autores principales: Kim, Yeonjoon, Kim, Jin Woo, Kim, Zeehyo, Kim, Woo Youn
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5887236/
https://www.ncbi.nlm.nih.gov/pubmed/29675146
http://dx.doi.org/10.1039/c7sc03628k