Research output per year
Research output per year
Project Details
Description
Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment
| Acronym | NMGC |
|---|---|
| Status | Finished |
| Effective start/end date | 9/1/17 → 8/31/21 |
Funding
- United States Department of Energy
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. This project contributes towards the following SDG(s):
Fingerprint
Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.
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Is the Inversion of Phosphorus Trihalides (PF 3 , PCl 3 , PBr 3 , and PI 3 ) a Diradical Process?
Varga, Z., Verma, P. & Truhlar, D. G., Oct 1 2019, In: Journal of Physical Chemistry A. 123, 1, p. 301-312 12 p.Research output: Contribution to journal › Article › peer-review
7 Scopus citations -
Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening
Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In: Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.Research output: Contribution to journal › Article › peer-review
8 Scopus citations -
A porous, electrically conductive hexa-zirconium(iv) metal-organic framework
Goswami, S., Ray, D., Otake, K. I., Kung, C. W., Garibay, S. J., Islamoglu, T., Atilgan, A., Cui, Y., Cramer, C., Farha, O. K. & Hupp, J. T., 2018, In: Chemical Science. 9, 19, p. 4477-4482 6 p.Research output: Contribution to journal › Article › peer-review
Open Access108 Scopus citations
Datasets
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Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning
Sun, Y., DeJaco, R. F., Li, Z., Tang, D., Glante, S., Sholl, D. S., Colina, C. M., Snurr, R. Q., Thommes, M., Hartmann, M. & Siepmann, I., Data Repository for the University of Minnesota, May 19 2021
https://conservancy.umn.edu/handle/11299/220168
Dataset