Cargando…
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy
Polarizabilities and London dispersion forces are important to many chemical processes. Force fields for classical atomistic simulations can be constructed using atom-in-material polarizabilities and C(n) (n = 6, 8, 9, 10…) dispersion coefficients. This article addresses the key question of how to e...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064874/ https://www.ncbi.nlm.nih.gov/pubmed/35519408 http://dx.doi.org/10.1039/c9ra03003d |