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.
Fingerprint
Dive into the research topics where Inorganometallic Catalyst Design Center is active. These topic labels come from the works of this organization's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
-
Melanie F Burns
- Mechanical Engineering - Research Manager
- Inorganometallic Catalyst Design Center - Managing Director
Person: Researcher, Honorary
-
CAS: Computational Data-Driven Metal-Free Catalysts Discovery for Small Molecule Activation and Conversion
9/1/23 → 8/31/26
Project: Research project
-
NSF-DFG Confine: Diffusion of Water Confined in Patterned Hydrophilic-Hydrophobic Nanopores
10/1/22 → 9/30/25
Project: Research project
-
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
-
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
-
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
-
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