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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Библиографические подробности
Главные авторы: Goyal, Puja, Qian, Hu-Jun, Irle, Stephan, Lu, Xiya, Roston, Daniel, Mori, Toshifumi, Elstner, Marcus, Cui, Qiang
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2014
Online-ссылка: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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