Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient

Charge scaling as an effective solution to the experiment–computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties. According to the large-scale benchmark calculations of mass...

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Detalles Bibliográficos
Autores principales: Sun, Zhaoxi, Zheng, Lei, Zhang, Zuo-Yuan, Cong, Yalong, Wang, Mao, Wang, Xiaohui, Yang, Jingjing, Liu, Zhirong, Huai, Zhe
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9865557/
https://www.ncbi.nlm.nih.gov/pubmed/36677859
http://dx.doi.org/10.3390/molecules28020800

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9865557/
https://www.ncbi.nlm.nih.gov/pubmed/36677859
http://dx.doi.org/10.3390/molecules28020800

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