Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)

Siepmann, Ilja (PI)
Cramer, Chris (CoI)
Gagliardi, Laura (CoI)
Truhlar, Donald G (CoI)
Tsapatsis, Michael (CoI)
Goodpaster, Jason D (CoI)

Project: Research project

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

U.S. DEPARTMENT OF ENERGY (USDOE)

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):

17 Article
1 Review article

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

Open Access
9 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
15 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 Access
161 Scopus citations

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

Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)

Project Details

Description

Funding

UN Sustainable Development Goals

Fingerprint

Research output

Is the Inversion of Phosphorus Trihalides (PF 3 , PCl 3 , PBr 3 , and PI 3 ) a Diradical Process?

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

A porous, electrically conductive hexa-zirconium(iv) metal-organic framework

Datasets

Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning

Is the Inversion of Phosphorus Trihalides (PF ₃ , PCl ₃ , PBr ₃ , and PI ₃ ) a Diradical Process?