Dept of Chem & Bchem Guest Speaker - Dr. Allan East

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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.

Room or Area: 


Susan Hill | | (403) 329-2301