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A QM/MM Derived Polarizable Water Model for Molecular Simulation
In this work, we propose an improved QM/MM-based strategy to determine condensed-phase polarizabilities and we use this approach to optimize a new and simple polarizable four-site water model for classical molecular simulation. For the determination of the model value for the polarizability from QM/...
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| Publicado no: | Molecules |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6321318/ https://ncbi.nlm.nih.gov/pubmed/30501058 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23123131 |
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