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Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization

[Image: see text] We recently introduced the CombiFF scheme [Oliveira et al., J. Chem. Theory Comput. 2020, 16, 7525], an approach for the automated refinement of force-field parameters against experimental condensed-phase data for large compound families. Using this scheme, once the time-consuming...

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Detalles Bibliográficos
Autores principales:	Oliveira, Marina P., Hünenberger, Philippe H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100539/ https://www.ncbi.nlm.nih.gov/pubmed/36920838 http://dx.doi.org/10.1021/acs.jctc.2c01170

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