Proton Defect Solvation and Dynamics in Aqueous Acid and Base


  • This work was supported by the National Institutes of Health (R01EB001035). Additional computational support was provided by the Brandeis HPC.


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Easy come, easy go: LEWIS, a new model of reactive and polarizable water that enables the simulation of a statistically reliable number of proton hopping events in aqueous acid and base at concentrations of practical interest, is used to evaluate proton transfer intermediates in aqueous acid and base (picture, left and right, respectively).