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VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions
To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight bindi...
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| Yayımlandı: | J Chem Phys |
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| Asıl Yazarlar: | , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
AIP Publishing LLC
2016
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| Konular: | |
| Online Erişim: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4851621/ https://ncbi.nlm.nih.gov/pubmed/27131539 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4946779 |
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