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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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| Publicado no: | J Chem Phys |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2016
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| Assuntos: | |
| Acesso em linha: | 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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