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Acidity Constant (pK (a)) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods
pH‐Sensitive dyes are increasingly applied on polymer substrates for the creation of novel sensor materials. Recently, these dye molecules were modified to form a covalent bond with the polymer host. This had a large influence on the pH‐sensitive properties, in particular on the acidity constant (pK...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5129556/ https://www.ncbi.nlm.nih.gov/pubmed/27570194 http://dx.doi.org/10.1002/cphc.201600734 |