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Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
[Image: see text] We discuss the description of water and hydration effects that employs an approximate density functional theory, DFTB3, in either a full QM or QM/MM framework. The goal is to explore, with the current formulation of DFTB3, the performance of this method for treating water in differ...
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| Main Authors: | , , , , , , , |
|---|---|
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4174991/ https://ncbi.nlm.nih.gov/pubmed/25166899 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp503372v |
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