Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a multitude of molecular conformations exists...

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Detalles Bibliográficos
Autores principales: Petraglia, Riccardo, Nicolaï, Adrien, Wodrich, Matthew D., Ceriotti, Michele, Corminboeuf, Clemence
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2016
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5324590/
https://www.ncbi.nlm.nih.gov/pubmed/26228927
http://dx.doi.org/10.1002/jcc.24025

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5324590/
https://www.ncbi.nlm.nih.gov/pubmed/26228927
http://dx.doi.org/10.1002/jcc.24025

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