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Physical Chemistry Seminar- Dr. Peng Xu of Ames National Lab

Oct 14, 2024

12:00 PM

Chemistry Building, W323

Chemistry Building, Iowa City, IA 52240

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Rachel Franke 319-335-1350

"High-Accuracy and High-Performance Quantum Mechanical Methods for Nanomaterials and Biomolecules: A Fragmentation Approach"

Abstract: "By leveraging the 'near-sightedness' of chemical interactions, fragmentation approaches divide large, complex systems — spanning nanoscale and beyond — into chemically meaningful fragments. These methods use a many-body expansion to approximate the properties of the entire system, enabling efficient utilization of the heterogeneous architectures found in state-of-the-art supercomputers. In this talk, I will highlight two such fragmentation methods: the Fragment Molecular Orbital (FMO) method and the Effective Fragment Molecular Orbital (EFMO) method. Their applications to protein-ligand interactions and heterogeneous catalysis on mesoporous silica nanoparticle surfaces will be demonstrated."

Individuals with disabilities are encouraged to attend all University of Iowa–sponsored events. If you are a person with a disability who requires a reasonable accommodation in order to participate in this program, please contact Rachel Franke in advance at 319-335-1350 or rachel-franke@uiowa.edu