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Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections
[Image: see text] van der Waals (vdW) correction schemes have been recognized to be essential for an accurate description of liquid water in first-principles molecular dynamics simulation. The description of the structure and dynamics of water is governed by the type of the vdW corrections. So far,...
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| Pubblicato in: | J Chem Theory Comput |
|---|---|
| Autori principali: | , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American
Chemical Society
2019
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6750744/ https://ncbi.nlm.nih.gov/pubmed/31074989 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00253 |
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