Cargando…
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics
[Image: see text] We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett.2021, 126, 13680333861101] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a c...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933428/ https://www.ncbi.nlm.nih.gov/pubmed/36705611 http://dx.doi.org/10.1021/acs.jctc.2c00959 |