Cargando…
Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition
[Image: see text] Nucleophilic addition onto a carbonyl moiety is strongly affected by solvent, and correctly simulating this solvent effect is often beyond the capability of single-scale quantum mechanical (QM) models. This work explores multiscale approaches for the description of the reversible a...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2018
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6023263/ https://www.ncbi.nlm.nih.gov/pubmed/29438621 http://dx.doi.org/10.1021/acs.jctc.7b01206 |