527418 Challenges and Strategies of Modeling Extra-Framework Metal Cations in Zeolites from First-Principles: Knowledge Learned from Cationic Iron Exchanged in SSZ-13

Sichi LI and William F. Schneider, Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
See more of this Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
See more of this Group/Topical: Computational Molecular Science and Engineering Forum