The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials
Open accessAbstract
Crystalline porous materials have a variety of uses, such as for catalysis and separations. Identifying suitable materials for a given application can, in principle, be done by screening material databases. Such a screening requires automated high-throughput analysis tools that calculate topological and geometrical parameters describing pores. These descriptors can be used to compare, select, group, and classify materials. Here, we present a descriptor that captures shape and geometry characteristics of pores. Together with proposed similarity measures, it can be used to perform diversity selection on a set of porous materials. Our representations are histogram encodings of the probe-accessible fragment of the Voronoi network representing the void space of a material. We discuss and demonstrate the application of our approach on the International Zeolite Association (IZA) database of zeolite frameworks and the Deem database of hypothetical zeolites, as well as zeolitic imidazolate frameworks constructed from IZA zeolite structures. The diverse structures retrieved by our method are complementary to those expected by emphasizing diversity in existing one-dimensional descriptors, e.g., surface area, and similar to those obtainable by a (subjective) manual selection based on materials' visual representations. Our technique allows for reduction of large sets of structures and thus enables the material researcher to focus efforts on maximally dissimilar structures.
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Cites
Millward, A. R., & Yaghi, O. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0570032 · Cited by 2,876
Computational Discovery of New Zeolite-Like Materials
Deem, M. W., Pophale, R., Cheeseman, P. A., & Earl, D. J. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp906984z · Cited by 182
Pore size analysis of >250 000 hypothetical zeolites
Haldoupis, E., Nair, S., & Sholl, D. S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02766a · Cited by 89
Cited by
Ong, S. P., Mo, Y., Richards, W. D., Miara, L., Lee, H. S., & Ceder, G. (2013) · Energy Environ. Sci. · doi:10.1039/c2ee23355j · Cited by 710
New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations
Li, Y., & Yu, J. (2014) · Chemical Reviews · doi:10.1021/cr500010r · Cited by 603
Advances in theory and their application within the field of zeolite chemistry
Van Speybroeck, V., Hemelsoet, K., Joos, L., Waroquier, M., Bell, R. G., & Catlow, C. R. A. (2015) · Chemical Society Reviews · doi:10.1039/c5cs00029g · Cited by 516
High-throughput computational screening of metal–organic frameworks
Colón, Y. J., & Snurr, R. Q. (2014) · Chem. Soc. Rev. · doi:10.1039/c4cs00070f · Cited by 470
Liquid metal–organic frameworks
Gaillac, R., Pullumbi, P., Beyer, K. A., Chapman, K. W., Keen, D. A., Bennett, T. D., & Coudert, F.-X. (2017) · Nature Materials · doi:10.1038/nmat4998 · Cited by 470
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Nandy, A., Duan, C., & Kulik, H. J. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c07217 · Cited by 200
Fernandez, M., Trefiak, N. R., & Woo, T. K. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp404287t · Cited by 167
Metrics for measuring distances in configuration spaces
Sadeghi, A., Ghasemi, S. A., Schaefer, B., Mohr, S., Lill, M. A., & Goedecker, S. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4828704 · Cited by 141
Construction and Characterization of Structure Models of Crystalline Porous Polymers
Martin, R. L., & Haranczyk, M. (2014) · Crystal Growth & Design · doi:10.1021/cg500158c · Cited by 116
Self-citationMachine Learning for the Discovery, Design, and Engineering of Materials.
Duan, C., Nandy, A., & Kulik, H. J. (2022) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-092320-120230 · Cited by 69
Metadata
- Authors
- Martin, R. L., Smit, B., & Haranczyk, M.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-12-01
- Volume
- 52
- Issue
- 2
- Pages
- 308-318
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W2003458552
- Cited by
- 248
- References
- 3
- FWCI
- 3.56
- Type
- journal article
- Language
- en
- Open access
- green
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