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A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms
We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent mol...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6011202/ https://www.ncbi.nlm.nih.gov/pubmed/30155232 http://dx.doi.org/10.1039/c8sc01424h |