Enhancing Carbon Acid pK<sub>a</sub> Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values
The prediction of the aqueous pK<sub>a</sub> of carbon acids by Quantitative Structure Property Relationship or cheminformatics-based methods is a rather arduous problem. Primarily, there are insufficient high-quality experimental data points measured in homogeneous conditions to allow f...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-02-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/26/4/1048 |