dihexa predicted pka Table 1 from Prediction of Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors Recent Developments of Computational Methods
Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models Dihexa (PNB 0408) pKa prediction in nonaqueous solvents Zheng 2025 Journal of Computational Chemistry Wiley Online Library Open source QSAR models for pKa prediction using multiple machine learning approaches Journal of Cheminformatics Springer Nature Link Towards the Eldorado of pKa Determination: A Reliable and Rapid DFT Model
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