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,...

Descripción completa

Detalles Bibliográficos
Autores principales: Dodia, Mayank, Ohto, Tatsuhiko, Imoto, Sho, Nagata, Yuki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6750744/
https://www.ncbi.nlm.nih.gov/pubmed/31074989
http://dx.doi.org/10.1021/acs.jctc.9b00253

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6750744/
https://www.ncbi.nlm.nih.gov/pubmed/31074989
http://dx.doi.org/10.1021/acs.jctc.9b00253

Ejemplares similares