Projects per year
The Nanoporous Materials Genome Center (NMGC) discovers and explores microporous and mesoporous materials, including metal-organic frameworks (MOFs), zeolites, and porous polymer networks (PPNs). These materials find use as separation media and catalysts in many energy-relevant processes and their next generation computational design offers a high-payoff opportunity. Towards that end, the NMGC develops state-of-the-art predictive modeling tools and employs them to increase the pace of materials discovery. The NMGC provides a repository of experimental and predicted structures and associated properties for the rapidly growing scientific communities that are interested in using these materials in energy-relevant technologies.
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Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulationsJosephson, T. R., Dauenhauer, P. J., Tsapatsis, M. & Siepmann, J. I., Jan 2021, In: Journal of Computational Science. 48, 101267.
Research output: Contribution to journal › Article › peer-review
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited statesScott, T. R., Oakley, M. S., Hermes, M. R., Sand, A. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Feb 21 2021, In: Journal of Chemical Physics. 154, 7, 074108.
Research output: Contribution to journal › Article › peer-reviewOpen Access
Corrigendum to: Steam-Induced Coarsening of Single-Unit-Cell MFI Zeolite Nanosheets and Its Effect on External Surface Brønsted Acid Catalysis (Angewandte Chemie International Edition, (2020), 59, 24, (9579-9585), 10.1002/anie.202000395)Guefrachi, Y., Sharma, G., Xu, D., Kumar, G., Vinter, K. P., Abdelrahman, O. A., Li, X., Alhassan, S., Dauenhauer, P. J., Navrotsky, A., Zhang, W. & Tsapatsis, M., Feb 8 2021, In: Angewandte Chemie - International Edition. 60, 6, p. 2735 1 p.
Research output: Contribution to journal › Comment/debate › peer-reviewOpen Access