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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Collaborations and top research areas from the last five years
Profiles
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Chris Cramer
- Inorganometallic Catalyst Design Center
- Nanoporous Materials Genome Center - Associate Director
Person: Honorary
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NSF-DFG Confine: Diffusion of Water Confined in Patterned Hydrophilic-Hydrophobic Nanopores
10/1/22 → 9/30/25
Project: Research project
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NSF-DFG Confine: Diffusion of Water Confined in Patterned Hydrophilic-Hydrophobic Nanopores
Sauer, J., Gagliardi, L. & Yaghi, O. M.
Deutsche Forschungsgemeinschaft
1/1/22 → …
Project: Research project
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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Calio, P. B., Hermes, M. R., Bao, J. J., Galván, I. F., Lindh, R., Truhlar, D. G. & Gagliardi, L., Mar 7 2024, In: Journal of Physical Chemistry A. 128, 9, p. 1698-1706 9 p.Research output: Contribution to journal › Article › peer-review
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QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
Lin, H., Zhang, Y., Pezeshki, S., Duster, A. W., Wang, B., Wu, X., Zheng, S. W., Gagliardi, L. & Truhlar, D. G., Feb 2024, In: Computer Physics Communications. 295, 108987.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation
Vitillo, J. G., Lu, C. C., Bhan, A. & Gagliardi, L., Jun 21 2023, In: Cell Reports Physical Science. 4, 6, 101422.Research output: Contribution to journal › Article › peer-review
Open Access4 Scopus citations
Datasets
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Supplementary Data for "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., Bhan, A. & Gagliardi, L., ZENODO, Nov 22 2020
DOI: 10.5281/zenodo.4256607, https://zenodo.org/record/4256607
Dataset