Predicting the Ionic Product of Water

We present a first-principles calculation and mechanistic characterization of the ion product of liquid water (K (W)), based on Quantum Cluster Equilibrium (QCE) theory with a variety of ab initio and density functional methods. The QCE method is based on T-dependent Boltzmann weighting of different...

Descripción completa

Detalles Bibliográficos
Autores principales: Perlt, Eva, von Domaros, Michael, Kirchner, Barbara, Ludwig, Ralf, Weinhold, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5579052/
https://www.ncbi.nlm.nih.gov/pubmed/28860533
http://dx.doi.org/10.1038/s41598-017-10156-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5579052/
https://www.ncbi.nlm.nih.gov/pubmed/28860533
http://dx.doi.org/10.1038/s41598-017-10156-w

Ejemplares similares