Theoretical-Computational Modeling of Gas-State Thermodynamics in Flexible Molecular Systems: Ionic Liquids in the Gas Phase as a Case Study

A theoretical-computational procedure based on the quasi-Gaussian entropy (QGE) theory and molecular dynamics (MD) simulations is proposed for the calculation of thermodynamic properties for molecular and supra-molecular species in the gas phase. The peculiarity of the methodology reported in this s...

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Detalles Bibliográficos
Autores principales: Amadei, Andrea, Ciccioli, Andrea, Filippi, Antonello, Fraschetti, Caterina, Aschi, Massimiliano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9694092/
https://www.ncbi.nlm.nih.gov/pubmed/36431963
http://dx.doi.org/10.3390/molecules27227863

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9694092/
https://www.ncbi.nlm.nih.gov/pubmed/36431963
http://dx.doi.org/10.3390/molecules27227863

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