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Elucidating Solvent Contributions to Solution Reactions with Ab Initio QM/MM Methods
Computer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction coordinate often constitutes of characteristic geometrical properties of the...
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| Hauptverfasser: | , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2010
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3747775/ https://ncbi.nlm.nih.gov/pubmed/20121225 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp905886q |
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