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Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field

This work aims at unravelling the interactions in magnetic ionic liquids (MILs) by applying Symmetry-Adapted Perturbation Theory (SAPT) calculations, as well as based on those to set-up a polarisable force field model for these liquids. The targeted MILs comprise two different cations, namely: 1-but...

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Detalles Bibliográficos
Autores principales:	González-Veloso, Iván, Figueiredo, Nádia M., Cordeiro, M. Natália D. S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8466702/ https://www.ncbi.nlm.nih.gov/pubmed/34576997 http://dx.doi.org/10.3390/molecules26185526

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