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 | Active |
| Effective start/end date | 9/1/17 → 8/31/21 |
Funding
- United States Department of Energy
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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.
Research output
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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
5 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
4 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 Access77 Scopus citations