טוען...
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...
שמור ב:
| הוצא לאור ב: | J Phys Chem Lett |
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| Main Authors: | , , , , , , , , , , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
American Chemical
Society
2019
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| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6748669/ https://ncbi.nlm.nih.gov/pubmed/31393136 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b01983 |
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