Inorganic Chemistry Seminar: Dr. Laura Gagliardi, University of Minnesota

February 12, 2019 - 12:00 PM - 01:00 PM
Speaker: 

Dr. Laura Gagliardi

Location: 

Carol Lynch Lecture Hall

Chemistry Complex

"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

Department of Chemistry

231 S. 34 Street, Philadelphia, PA 19104-6323

215.898.8317 voice | 215.573.2112 fax | web@chem.upenn.edu