The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
A database of new zeolite-like materials
Abstract
We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol(-1) Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/.
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Cites
Ordered porous materials for emerging applications
Davis, M. E. (2002) · Nature · doi:10.1038/nature00785 · Cited by 5,308
The ITQ-37 mesoporous chiral zeolite
Sun, J., Bonneau, C., Cantín, Á., Corma, A., Díaz-Cabañas, M. J., Moliner, M., Zhang, D., Li, M., & Zou, X. (2009) · Nature · doi:10.1038/nature07957 · Cited by 581
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
Self-citationPore 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
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
Willems, T. F., Rycroft, C. H., Kazi, M., Meza, J. C., & Haranczyk, M. (2012) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2011.08.020 · Cited by 1,925
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
The ADOR mechanism for the synthesis of new zeolites
Eliášová, P., Opanasenko, M., Wheatley, P. S., Shamzhy, M., Mazur, M., Nachtigall, P., Roth, W. J., Morris, R. E., & Čejka, J. (2015) · Chemical Society Reviews · doi:10.1039/c5cs00045a · Cited by 340
From 3D to 2D zeolite catalytic materials
Přech, J., Pizarro, P., Serrano, D. P., & Čejka, J. (2018) · Chemical Society Reviews · doi:10.1039/c8cs00370j · Cited by 313
Metadata
- Authors
- Pophale, R., Cheeseman, P. A., & Deem, M. W.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2011
- Volume
- 13
- Issue
- 27
- Pages
- 12407
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2132445456
- Cited by
- 290
- References
- 4
- FWCI
- 9.45
- Type
- journal article
- Language
- en
- Open access
- closed
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