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PyFrag 2019—Automating the exploration and analysis of reaction mechanisms
We present a substantial update to the PyFrag 2008 program, which was originally designed to perform a fragment‐based activation strain analysis along a provided potential energy surface. The original PyFrag 2008 workflow facilitated the characterization of reaction mechanisms in terms of the intrin...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6771738/ https://www.ncbi.nlm.nih.gov/pubmed/31165500 http://dx.doi.org/10.1002/jcc.25871 |