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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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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Kim, Yeonjoon, Kim, Jin Woo, Kim, Zeehyo, Kim, Woo Youn
Formato: Artigo
Idioma:Inglês
Publicado em: Royal Society of Chemistry 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5887236/
https://ncbi.nlm.nih.gov/pubmed/29675146
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc03628k
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