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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Publié dans:J Phys Chem Lett
Auteurs principaux: 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
Langue:Inglês
Publié: American Chemical Society 2019
Accès en ligne: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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