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Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface
[Image: see text] Density functional theory-based molecular dynamics simulations are increasingly being used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density functional, critically affecting the outcome of the simulation, has remained arbitrary. Here, we assess t...
| Autores principales: | , , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6748669/ https://www.ncbi.nlm.nih.gov/pubmed/31393136 http://dx.doi.org/10.1021/acs.jpclett.9b01983 |