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Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters

This study examines whether the use of more accurate embedding potentials improves the convergence of quantum mechanics/molecular mechanics (QM/MM) models with respect to the size of the QM region. In conjunction with density functional theory calculations using the ωB97X-D functional, various embed...

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Detalles Bibliográficos
Autores principales: Ho, Junming, Shao, Yihan, Kato, Jin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222911/
https://www.ncbi.nlm.nih.gov/pubmed/30261616
http://dx.doi.org/10.3390/molecules23102466