Department of Chemistry and Biochemistry Seminar
- Friday, February 3, 2017 from 3:10pm to 4:00pm
- Chemistry & Biochemistry Building - view map
Dr. Tim Kowalczyk, Assistant Professor in the Department of Chemistry, Advanced Materials Science and Engineering Center, and Institute for Energy Studies at Western Washington University will present "Photoactive Organic Materials Design".
Abstract: Revolution is afoot in the computational design of functional materials. Thanks to collective investments in fast electronic structure codes and chemical informatics tools, computational screening and design of materials to meet certain performance criteria are increasingly within reach. This talk describes our efforts to include excited-state properties explicitly in the computational screening and design of photoactive organic materials for solar energy conversion. We introduce a fast, approximate density-functional tight-binding approach for excited states (ΔDFTB) and describe its application to the prediction of Stokes shifts of organic chromophores. We then examine how electronic structure-based modeling of chromophores embedded/encapsulated in nanostructured materials, including covalent organic frameworks and aluminosilicates, can lead to design rules for further optimization of the material's desired photoactivity.
- Doreen Brown