Experiment stands corrected: accurate prediction of the aqueous pK(a) values of sulfonamide drugs using equilibrium bond lengths

por Caine, Beth A., Bronzato, Maddalena, Popelier, Paul L. A.
Publicado 2019

Prediction of Aqueous pK(a) Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths

por Caine, Beth A., Dardonville, Christophe, Popelier, Paul L. A.
Publicado 2018

Enhancing Carbon Acid pK(a) Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values

por Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
Publicado 2021

Aqueous pK(a) prediction for tautomerizable compounds using equilibrium bond lengths

por Caine, Beth A., Bronzato, Maddalena, Fraser, Torquil, Kidley, Nathan, Dardonville, Christophe, Popelier, Paul L. A.
Publicado 2020