| Substituent effects on the basicity (p K a) of aryl guanidines and 2-(arylimino) imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase … C Dardonville, BA Caine, MN de la Fuente, GM Herranz, BC Mariblanca, ... New Journal of Chemistry 41 (19), 11016-11028, 2017 | 36 | 2017 |
| Experiment stands corrected: accurate prediction of the aqueous pKa values of sulfonamide drugs using equilibrium bond lengths BA Caine, M Bronzato, PLA Popelier Chemical Science, 2019 | 34 | 2019 |
| Prediction of Aqueous pKa Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths BA Caine, C Dardonville, PLA Popelier ACS omega 3 (4), 3835-3850, 2018 | 21 | 2018 |
| The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths C Anstöter, BA Caine, PLA Popelier Journal of Chemical Information and Modeling 56 (3), 471-483, 2016 | 16 | 2016 |
| The computational prediction of Raman and ROA spectra of charged histidine tautomers in aqueous solution S Cardamone, BA Caine, E Blanch, MG Lizio, PLA Popelier Physical Chemistry Chemical Physics 18 (39), 27377-27389, 2016 | 7 | 2016 |
| Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths BA Caine, M Bronzato, T Fraser, N Kidley, C Dardonville, PLA Popelier Communications Chemistry 3 (1), 21, 2020 | 5 | 2020 |
| Enhancing Carbon Acid pKa Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values J Plante, BA Caine, PLA Popelier Molecules 26 (4), 1048, 2021 | 2 | 2021 |
| Substituent effects on the basicity (pK (a)) of aryl guanidines and 2-(arylimino) imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase … C Dardonville, BA Caine, M Navarro de la Fuente, G Martin Herranz, ... NEW JOURNAL OF CHEMISTRY 41 (19), 11423-11423, 2017 | | 2017 |
