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Calculation of V(S,max) and Its Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids
The theoretical calculation of pKa values for Brønsted acids is a challenging task that involves sophisticated and time-consuming methods. Therefore, heuristic approaches are efficient and appealing methodologies to approximate these values. Herein, we used the maximum surface electrostatic potentia...
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| Izdano u: | Molecules |
|---|---|
| Glavni autori: | , , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
MDPI
2018
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6337188/ https://ncbi.nlm.nih.gov/pubmed/30587832 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules24010079 |
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