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Accurate Diels-Alder Energies and Endo Selectivity in Ionic Liquids Using the OPLS-VSIL Force Field

Our recently developed optimized potentials for liquid simulations-virtual site ionic liquid (OPLS-VSIL) force field has been shown to provide accurate bulk phase properties and local ion-ion interactions for a wide variety of imidazolium-based ionic liquids. The force field features a virtual site...

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Detalles Bibliográficos
Autores principales:	Velez, Caroline, Doherty, Brian, Acevedo, Orlando
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7072795/ https://www.ncbi.nlm.nih.gov/pubmed/32054023 http://dx.doi.org/10.3390/ijms21041190

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