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...

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Detalles Bibliográficos
Autores principales: Ohto, Tatsuhiko, Dodia, Mayank, Xu, Jianhang, Imoto, Sho, Tang, Fujie, Zysk, Frederik, Kühne, Thomas D., Shigeta, Yasuteru, Bonn, Mischa, Wu, Xifan, Nagata, Yuki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
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

Internet

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

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