pKa calculations Junming Ho well received

During his PhD, Junming Ho focused on how to best predict pKa values with theoretical methods. His work was very well received, his PhD thesis “Predicting pKa: Theory and Applications” received both the 2012 RACI Cornforth Medal and the Director’s Prize for Best Chemistry PhD Thesis.

pKa calculations overview paper

The compendium paper he wrote with his supervisor, Professor Michelle Coote

A universal approach for continuum solvent pKa calculations: are we there yet?

was ranked as the most-cited paper in Theoretical Chemistry Accounts in 2010-2011. In this paper different methods for pKa calculations are compared, where our COSMO-RS module performs quite well, achieving a mean average deviation of 2 pKa units. Junming’s relative pKa calculation method employing an external reference acid, is described in the last of our COSMO-RS tutorials.

Many congratulations to Junming Ho on these outstanding achievements!