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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Bibliographic Details
Published in:J Phys Chem Lett
Main Authors: Ohto, Tatsuhiko, Dodia, Mayank, Xu, Jianhang, Imoto, Sho, Tang, Fujie, Zysk, Frederik, Kühne, Thomas D., Shigeta, Yasuteru, Bonn, Mischa, Wu, Xifan, Nagata, Yuki
Format: Artigo
Language:Inglês
Published: American Chemical Society 2019
Online Access: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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