Načítá se...
Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory
Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy sur...
Uloženo v:
| Hlavní autoři: | , , |
|---|---|
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Institute of Physics
2011
|
| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3182081/ https://ncbi.nlm.nih.gov/pubmed/21895159 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3624890 |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!
|