Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH${}_3$SO${}_3$H and H${}_2$O${}_2$ in phenol

Kevin Rossi, Veronika Juraskova, Raphael Wischert +3

We present a generally-applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in explicit solvent u…