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Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water
The self-consistent charge density functional tight-binding (SCC-DFTB) method has been actively employed to study proton transfer processes in biological systems. Recent studies in the literature employing SCC-DFTB reported that the method favors the Zundel form of the hydrated proton over the Eigen...
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| Main Authors: | , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2011
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3101025/ https://ncbi.nlm.nih.gov/pubmed/21526802 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp202259c |
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