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SAMPL7 physical property prediction from EC-RISM theory
Inspired by the successful application of the embedded cluster reference interaction site model (EC-RISM), a combination of quantum–mechanical calculations with three-dimensional RISM theory to predict Gibbs energies of species in solution within the SAMPL6.1 (acidity constants, pK(a)) and SAMPL6.2...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8367877/ https://www.ncbi.nlm.nih.gov/pubmed/34278539 http://dx.doi.org/10.1007/s10822-021-00410-9 |