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Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
[Image: see text] When and how do external electric fields (EEFs) lead to catalysis in the presence of a (polar or nonpolar) solvent? This is the question that is addressed here using a combination of molecular dynamics (MD) simulations, quantum mechanical/molecular mechanical calculations with EEF,...
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| Pubblicato in: | J Am Chem Soc |
|---|---|
| Autori principali: | , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American Chemical
Society
2020
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7304904/ https://ncbi.nlm.nih.gov/pubmed/32369357 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.9b13029 |
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