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...

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Detalles Bibliográficos
Autores principales: Tielker, Nicolas, Güssregen, Stefan, Kast, Stefan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Article
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

Internet

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

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