Adsorption in zeolites using mechanically embedded ONIOM clusters
Author:
Affiliation:
1. Department of Chemical and Biomolecular Engineering
2. University of Delaware
3. Newark
4. USA
5. Catalysis Center for Energy Innovation (CCEI)
Abstract
We have explored mechanically embedded three-layer QM/QM/MM ONIOM models for computational studies of binding in Al-substituted zeolites.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03266D
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