Local solvation in chemistry and alchemy-assisted computational catalysis

Talk by Associate Professor John A. Keith

R.K. Mellon Faculty Fellow in Energy
Department of Chemical & Petroleum Engineering 
Swanson School of Engineering, University of Pittsburgh


This talk will provide an overview of two research topics in our group – modeling how solvation effects computational chemistry reaction mechanisms and studying how computational alchemy can be leveraged to accelerate searches for hypothetical catalysts. In the first part, I will discuss when and why solvation is important for modeling chemical reactions and thermodynamic descriptors for catalysis. I will then show our recent results in developing automatable schemes using a variety of modern computational tools for a) efficiently modeling multistep chemical reaction mechanism impacted by solvation, and b) predicting single-ion solvation energies in complex environments. In the second part of the talk, I will show our recent progress assessing the utility and promise of computational alchemy for high throughput screening for computational catalysis.


Mon 02 Mar 20


DTU Fysik


DTU Physics
Building 311
1st floor / Lounge