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pK-Yay: A black-box method using density functional theory and implicit solvation models to compute aqueous pKa values of weak and strong acids

pK-Yay: A black-box method using density functional theory and implicit solvation models to compute aqueous pKa values of weak and strong acids

Pereira, R. W., & Ramabhadran, R. O. (2020). pK-Yay: A black-box method using density functional theory and implicit solvation models to compute aqueous pKa values of weak and strong acids. Journal of Physical Chemistry A, 124(43), 9061-9074. DOI: 10.1021/acs.jpca.0c06298