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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...
Gorde:
| Egile Nagusiak: | , , |
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| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
American Institute of Physics
2011
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| Gaiak: | |
| Sarrera elektronikoa: | 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 |
| Etiketak: |
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