Projects per year
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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Collaborations and top research areas from the last five years
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Profiles
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Melanie F Burns
- Mechanical Engineering - Research Professional 6
- Advanced Technologies for Preservation of Biological Systems
- Nanoporous Materials Genome Center - Managing Director
- Inorganometallic Catalyst Design Center - Managing Director
Person: Research Support, 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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A hybrid meta on-top functional for multiconfiguration pair-density functional theory
Bao, 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
1 Scopus citations -
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Hennefarth, M. R., Hermes, M. R., Truhlar, D. G. & Gagliardi, L., May 14 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3637-3658 22 p.Research output: Contribution to journal › Article › peer-review
Open Access3 Scopus citations -
High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal-Organic Frameworks
Hastings, J., Lassitter, T., Zheng, Z., Chheda, S., Siepmann, J. I., Gagliardi, L., Yaghi, O. M. & Glover, T. G., Jul 11 2024, In: Journal of Physical Chemistry C. 128, 27, p. 11328-11339 12 p.Research output: Contribution to journal › Article › peer-review
6 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