Chemistry of Materials, volume 33, issue 21, pages 8289-8300
Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks
Nicholas Thomas C
1
,
Alexandrov Eugeny V.
2, 3, 4
,
Blatov Vladislav A.
2, 3
,
Shevchenko Alexander P.
2, 4
,
Proserpio Davide M.
2, 5
,
Goodwin Andrew
1
,
1
Publication type: Journal Article
Publication date: 2021-10-27
Journal:
Chemistry of Materials
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 8.6
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Abstract
With ever-growing numbers of metal-organic framework (MOF) materials being reported, new computational approaches are required for a quantitative understanding of structure-property correlations in MOFs. Here, we show how structural coarse-graining and embedding ("unsupervised learning") schemes can together give new insights into the geometric diversity of MOF structures. Based on a curated data set of 1262 reported experimental structures, we automatically generate coarse-grained and rescaled representations which we couple to a kernel-based similarity metric and to widely used embedding schemes. This approach allows us to visualize the breadth of geometric diversity within individual topologies and to quantify the distributions of local and global similarities across the structural space of MOFs. The methodology is implemented in an openly available Python package and is expected to be useful in future high-throughput studies.
Citations by journals
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1
2
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Journal of Molecular Structure
|
Journal of Molecular Structure
2 publications, 15.38%
|
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Journal of Structural Chemistry
|
Journal of Structural Chemistry
1 publication, 7.69%
|
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CrystEngComm
|
CrystEngComm
1 publication, 7.69%
|
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Computers and Chemical Engineering
|
Computers and Chemical Engineering
1 publication, 7.69%
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Journal of Solid State Chemistry
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Journal of Solid State Chemistry
1 publication, 7.69%
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ACS applied materials & interfaces
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ACS applied materials & interfaces
1 publication, 7.69%
|
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Science and Technology of Advanced Materials Methods
|
Science and Technology of Advanced Materials Methods
1 publication, 7.69%
|
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Geofluids
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Geofluids
1 publication, 7.69%
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Chemical Communications
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Chemical Communications
1 publication, 7.69%
|
|
Journal of Chemical Information and Modeling
|
Journal of Chemical Information and Modeling
1 publication, 7.69%
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Molecular Systems Design and Engineering
|
Molecular Systems Design and Engineering
1 publication, 7.69%
|
|
Chemical Physics Letters
|
Chemical Physics Letters
1 publication, 7.69%
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1
2
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Citations by publishers
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1
2
3
4
5
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Elsevier
|
Elsevier
5 publications, 38.46%
|
|
Royal Society of Chemistry (RSC)
|
Royal Society of Chemistry (RSC)
3 publications, 23.08%
|
|
American Chemical Society (ACS)
|
American Chemical Society (ACS)
2 publications, 15.38%
|
|
Pleiades Publishing
|
Pleiades Publishing
1 publication, 7.69%
|
|
Taylor & Francis
|
Taylor & Francis
1 publication, 7.69%
|
|
Hindawi Limited
|
Hindawi Limited
1 publication, 7.69%
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1
2
3
4
5
|
- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Nicholas T. C. et al. Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks // Chemistry of Materials. 2021. Vol. 33. No. 21. pp. 8289-8300.
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Nicholas T. C., Alexandrov E. V., Blatov V. A., Shevchenko A. P., Proserpio D. M., Goodwin A., Deringer V. L. Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks // Chemistry of Materials. 2021. Vol. 33. No. 21. pp. 8289-8300.
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TY - JOUR
DO - 10.1021/acs.chemmater.1c02439
UR - https://doi.org/10.1021%2Facs.chemmater.1c02439
TI - Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks
T2 - Chemistry of Materials
AU - Alexandrov, Eugeny V.
AU - Proserpio, Davide M.
AU - Deringer, Volker L.
AU - Nicholas, Thomas C
AU - Blatov, Vladislav A.
AU - Shevchenko, Alexander P.
AU - Goodwin, Andrew
PY - 2021
DA - 2021/10/27 00:00:00
PB - American Chemical Society (ACS)
SP - 8289-8300
IS - 21
VL - 33
SN - 0897-4756
SN - 1520-5002
ER -
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@article{2021_Nicholas,
author = {Eugeny V. Alexandrov and Davide M. Proserpio and Volker L. Deringer and Thomas C Nicholas and Vladislav A. Blatov and Alexander P. Shevchenko and Andrew Goodwin},
title = {Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks},
journal = {Chemistry of Materials},
year = {2021},
volume = {33},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021%2Facs.chemmater.1c02439},
number = {21},
pages = {8289--8300},
doi = {10.1021/acs.chemmater.1c02439}
}
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Nicholas, Thomas C., et al. “Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks.” Chemistry of Materials, vol. 33, no. 21, Oct. 2021, pp. 8289-8300. https://doi.org/10.1021%2Facs.chemmater.1c02439.