Projects per year
Organization profile
Organization profile
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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Profiles
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Melanie F Burns
- Chemistry (Twin Cities) - Consultant/Analyst
- Nanoporous Materials Genome Center - Managing Director
- Inorganometallic Catalyst Design Center - Managing Director
Person: Executive, Administrative, and Managerial Staff, Academic Administrative Staff
Projects
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NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
9/1/12 → 8/31/17
Project: Research project
Research output
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Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations
Josephson, 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
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Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C-H Bond Activation in Methane
Vitillo, J. G., Lu, C. C., Cramer, C. J., Bhan, A. & Gagliardi, L., Jan 15 2021, In: ACS Catalysis. 11, 2, p. 579-589 11 p.Research output: Contribution to journal › Article › peer-review
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A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory
Pandharkar, R., Hermes, M. R., Truhlar, D. G. & Gagliardi, L., Dec 3 2020, In: Journal of Physical Chemistry Letters. 11, 23, p. 10158-10163 6 p.Research output: Contribution to journal › Article › peer-review
Datasets
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Data for "Ground State Absolutely Localized WF-in-DFT Embedding Energies"
Graham, D. S., Wen, X., Chulhai, D. & Goodpaster, J. D., Data Repository for the University of Minnesota, 2019
DOI: 10.13020/r7c0-2x97, http://hdl.handle.net/11299/208808
Dataset
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Supporting Data for "From Order to Disorder: Computational Design of Triblock Amphiphiles with 1 nm Domains"
Shen, Z., Chen, J., Vernadskaia, V., Ertem, S. P., Mahanthappa, M., Hillmyer, M. A., Reineke, T. M., Lodge, T. & Siepmann, I., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/7zcr-w347, http://hdl.handle.net/11299/214077
Dataset
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Supporting data for "Catalysis-in-a-Box: Robotic Screening of Catalytic Materials in the Times of COVID-19 and Beyond"
Kumar, G., Bossert, H., McDonald, D., Chatzidimitriou, A., Ardagh, M. A., Pang, Y., Lee, C., Tsapatsis, M., Abdelrahman, O. A. & Dauenhauer, P. J., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/6jvw-kq77, http://hdl.handle.net/11299/213839
Dataset