All Outputs (4)

Extracting an Empirical Intermetallic Hydride Design Principle from Limited Data via Interpretable Machine Learning (2019)
Journal Article
Witman, M., Ling, S., Grant, D. M., Walker, G. S., Agarwal, S., Stavila, V., & Allendorf, M. D. (2020). Extracting an Empirical Intermetallic Hydride Design Principle from Limited Data via Interpretable Machine Learning. Journal of Physical Chemistry Letters, 11(1), 40-47. https://doi.org/10.1021/acs.jpclett.9b02971

An open question in the metal hydride community is whether there are simple, physics-based design rules that dictate the thermodynamic properties of these materials across the variety of structures and chemistry they can exhibit. While black box mach... Read More about Extracting an Empirical Intermetallic Hydride Design Principle from Limited Data via Interpretable Machine Learning.

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 (2019)
Journal Article
Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., …Snurr, R. Q. (2019). Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019. Journal of Chemical and Engineering Data, 64(12), 5985-5998. https://doi.org/10.1021/acs.jced.9b00835

Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes addit... Read More about Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019.

Imaging defects and their evolution in a metal–organic framework at sub-unit-cell resolution (2019)
Journal Article
Liu, L., Chen, Z., Wang, J., Zhang, D., Zhu, Y., Ling, S., …Han, Y. (2019). Imaging defects and their evolution in a metal–organic framework at sub-unit-cell resolution. Nature Chemistry, 11(7), 622-628. https://doi.org/10.1038/s41557-019-0263-4

© 2019, The Author(s), under exclusive licence to Springer Nature Limited. Defect engineering of metal–organic frameworks (MOFs) offers promising opportunities for tailoring their properties to specific functions and applications. However, determinin... Read More about Imaging defects and their evolution in a metal–organic framework at sub-unit-cell resolution.

Kinetic Control of Interpenetration in Fe–Biphenyl-4,4′-dicarboxylate Metal–Organic Frameworks by Coordination and Oxidation Modulation (2019)
Journal Article
Bara, D., Wilson, C., Mörtel, M., Khusniyarov, M. M., Ling, S., Slater, B., …Forgan, R. S. (2019). Kinetic Control of Interpenetration in Fe–Biphenyl-4,4′-dicarboxylate Metal–Organic Frameworks by Coordination and Oxidation Modulation. Journal of the American Chemical Society, 141(20), 8346-8357. https://doi.org/10.1021/jacs.9b03269

Phase control in the self-assembly of metal–organic frameworks (MOFs) is often a case of trial and error; judicious control over a number of synthetic variables is required to select the desired topology and control features such as interpenetration... Read More about Kinetic Control of Interpenetration in Fe–Biphenyl-4,4′-dicarboxylate Metal–Organic Frameworks by Coordination and Oxidation Modulation.