Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

[Image: see text] We present the implementation of a fully coupled polarizable QM/MM/continuum model based on the AMOEBA polarizable force field and the domain decomposition implementation of the conductor-like screening model. Energies, response properties, and analytical gradients with respect to...

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Detalles Bibliográficos
Autores principales: Nottoli, Michele, Nifosì, Riccardo, Mennucci, Benedetta, Lipparini, Filippo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444335/
https://www.ncbi.nlm.nih.gov/pubmed/34476941
http://dx.doi.org/10.1021/acs.jctc.1c00555

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444335/
https://www.ncbi.nlm.nih.gov/pubmed/34476941
http://dx.doi.org/10.1021/acs.jctc.1c00555

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