This event is from the archives of The Notice Board. The event has already taken place and the information contained in this post may no longer be relevant or accurate.
The Department of Chemistry & Biochemistry Presents:
Dr. Allan East
Department of Chemistry & Biochemistry
University of Regina
Modelling Solvated Systems
March 22, 2018
C610, University Hall
All are welcome
Abstract: Modelling solution-phase energies (both aqueous and non-aqueous) is a challenge.
In this seminar, we present several results from our computational chemistry group to show that good results can be obtained with corrections (such as semicontinuum models and entropy-damping corrections) to oft-maligned polarizable-continuum-dielectric models.
Applications to be presented include autoionization of water, chloride-aqua ligand exchange of PdCl4(2-), hydroboration in THF solvent, and mechanochemical solvolysis of amide.