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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...

詳細記述

保存先:
書誌詳細
主要な著者: Goyal, Puja, Elstner, Marcus, Cui, Qiang
フォーマット: Artigo
言語:Inglês
出版事項: 2011
主題:
オンライン・アクセス: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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