Talk: 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

Abstract

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.

Tidspunkt

man 02 mar 20
9:30

Arrangør

DTU Fysik

Hvor

DTU Fysik
Bygning 311
1. sal / Loungen