Event

"Electronically Excited States and Transition-Metal Containing Systems are a Challenge for Modern Quantum Chemistry”

Abstract

I will report our latest developments of multireference methods with special focus on multiconfiguration pair-density functional theory (MC-PDFT) [1] and its application to understanding the properties and reactivity of electronically excited states [2] and transition metal-containing systems.[3] MC-PDFT combines mutireference wave functions and density functional theory methods to treat strongly correlated systems. I will illustrate examples of multireference systems, including supported hetero-bimetallic clusters and their properties as catalysts [4] and describe the challenges in modeling them.

https://pubs.acs.org/doi/10.1021/acscatal.8b04813

Host Tomson

inquiries rvargas@sas.upenn.edu