Organization profile
Organization profile
The Inorganometallic Catalyst Design Center (ICDC) is an Energy Frontier Research Center funded by the United States Department of Energy. The ICDC is devoted to computationally-guided discovery of a new class of energy-science-relevant catalytic materials and the underlying structure-function relationships that will guide further catalyst discovery. The catalysts determined in the ICDC are intended to be used for natural gas conversion from alkanes to alcohols.
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
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SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 8 Decent Work and Economic Growth -
SDG 13 Climate Action
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Collaborations and top research areas from the last five years
Profiles
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Melanie F Burns
- Advanced Technologies for Preservation of Biological Systems (ATP-BIO)
- Nanoporous Materials Genome Center - Managing Director
- Inorganometallic Catalyst Design Center - Managing Director
Person: Executive, Administrative, and Managerial Staff
Projects
- 1 Finished
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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L. (PI), Cramer, C. (CoI), Lu, C. C. (CoI), Penn, L. (CoI), Stein, A. (CoI) & Truhlar, D. G. (CoI)
U.S. DEPARTMENT OF ENERGY (USDOE)
8/1/14 → 7/31/18
Project: Research project
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Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH2 and Implications on CO2Capture
Daglar, H., Zhou, Z., Zhu, R., Parihar, P., Siepmann, J. I., Yaghi, O. M. & Gagliardi, L., Jan 14 2026, In: Journal of the American Chemical Society. 148, 1, p. 1614-1622 9 p.Research output: Contribution to journal › Article › peer-review
1 Link opens in a new tab Scopus citations -
A hybrid meta on-top functional for multiconfiguration pair-density functional theory
Bao, J. J., Zhang, D., Zhang, S., Gagliardi, L. & Truhlar, D. G., Jan 7 2025, In: Proceedings of the National Academy of Sciences of the United States of America. 122, 1, e2419413121.Research output: Contribution to journal › Article › peer-review
Open Access9 Link opens in a new tab Scopus citations -
Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory
Clifford, H. S., Hennefarth, M. R., Truhlar, D. G. & Gagliardi, L., 2025, In: Journal of Physical Chemistry Letters. 16, p. 10400-10409 10 p.Research output: Contribution to journal › Article › peer-review
1 Link opens in a new tab Scopus citations
Datasets
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Minnesota Solvation Database (MNSOL) version 2012
Venkatesan, G. A., Marenich, A. V., Kelly, C. P., Thompson, J. D., Hawkins, G. D., Chambers, C. C., Giesen, D. J., Winget, P., Cramer, C. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020
DOI: 10.13020/3eks-j059, http://hdl.handle.net/11299/213300
Dataset
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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. J., Bhan, A. & Gagliardi, L., ZENODO, 2020
DOI: 10.5281/zenodo.4256607, https://zenodo.org/record/4256607
Dataset