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ZENODO
Dataset . 2023
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Data sources: Datacite
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ZENODO
Dataset . 2023
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Michael Deem's PCOD database of Predicted Zeolitic Structures

Authors: Deem, Michael W;

Michael Deem's PCOD database of Predicted Zeolitic Structures

Abstract

These are the SLC 'good' sections of version 2.1 of Michael Deem's database of predicted zeolite structures. Version 1 was published in M. W. Deem, R. Pophale, P. A. Cheeseman, and D. J. Earl, ``Computational Discovery of New Zeolite-Like Materials,'' with cover image, J. Phys. Chem. C 113 (2009) 21353-21360. Version 2 was published in R. Pophale, P. A. Cheeseman, and M. W. Deem, "A Database of New Zeolite-Like Materials," Phys. Chem. Chem. Phys. 13 (2011) 12407-12412: "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−1Si 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." https://doi.org/10.1039/C0CP02255A These files are also available at https://mwdeem.org/PCOD

{"references": ["https://doi.org/10.1039/C0CP02255A", "https://doi.org/10.1021/jp906984z", "https://mwdeem.org/PCOD"]}

These files should be used, rather than the earlier versions posted at https://zenodo.org/record/4030232.

Keywords

Michael W. Deem, PCOD, database of predicted zeolite structures.

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
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