dihexa predicted pka Table 8 from Prediction of Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors Towards the “Eldorado” of pKa
Towards the Eldorado of pKa Determination: A Reliable and Rapid DFT Model Open source QSAR models for pKa prediction using multiple machine learning approaches Journal of Cheminformatics Springer Nature Link Determination of acid dissociation constants (pKa) of cephalosporin antibiotics: Computational and experimental approaches ScienceDirect Calculating pKa with Density Functional Theory
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