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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...

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Pubblicato in:J Phys Chem Lett
Autori principali: Ohto, Tatsuhiko, Dodia, Mayank, Xu, Jianhang, Imoto, Sho, Tang, Fujie, Zysk, Frederik, Kühne, Thomas D., Shigeta, Yasuteru, Bonn, Mischa, Wu, Xifan, Nagata, Yuki
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2019
Accesso online: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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