Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future
Тип публикации: Journal Article
Дата публикации: 2017-03-28
scimago Q1
wos Q1
БС1
SJR: 2.065
CiteScore: 12.0
Impact factor: 7.0
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Краткое описание
We report the generation and characterization of the most complete collection of metal–organic frameworks (MOFs) maintained and updated, for the first time, by the Cambridge Crystallographic Data Centre (CCDC). To set up this subset, we asked the question “what is a MOF?” and implemented a number of “look-for-MOF” criteria embedded within a bespoke Cambridge Structural Database (CSD) Python API workflow to identify and extract information on 69 666 MOF materials. The CSD MOF subset is updated regularly with subsequent MOF additions to the CSD, bringing a unique record for all researchers working in the area of porous materials around the world, whether to perform high-throughput computational screening for materials discovery or to have a global view over the existing structures in a single resource. Using this resource, we then developed and used an array of computational tools to remove residual solvent molecules from the framework pores of all the MOFs identified and went on to analyze geometrical and ...
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Moghadam P. Z. et al. Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future // Chemistry of Materials. 2017. Vol. 29. No. 7. pp. 2618-2625.
ГОСТ со всеми авторами (до 50)
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Moghadam P. Z., Li A., Wiggin S., Tao A., Maloney A., Wood P. A., Ward S. C., Fairen-Jimenez D. Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future // Chemistry of Materials. 2017. Vol. 29. No. 7. pp. 2618-2625.
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TY - JOUR
DO - 10.1021/acs.chemmater.7b00441
UR - https://doi.org/10.1021/acs.chemmater.7b00441
TI - Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future
T2 - Chemistry of Materials
AU - Moghadam, Peyman Z
AU - Li, Aurelia
AU - Wiggin, Seth
AU - Tao, Andi
AU - Maloney, Andrew
AU - Wood, Peter A.
AU - Ward, Suzanna C
AU - Fairen-Jimenez, David
PY - 2017
DA - 2017/03/28
PB - American Chemical Society (ACS)
SP - 2618-2625
IS - 7
VL - 29
SN - 0897-4756
SN - 1520-5002
ER -
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@article{2017_Moghadam,
author = {Peyman Z Moghadam and Aurelia Li and Seth Wiggin and Andi Tao and Andrew Maloney and Peter A. Wood and Suzanna C Ward and David Fairen-Jimenez},
title = {Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future},
journal = {Chemistry of Materials},
year = {2017},
volume = {29},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/acs.chemmater.7b00441},
number = {7},
pages = {2618--2625},
doi = {10.1021/acs.chemmater.7b00441}
}
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MLA
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Moghadam, Peyman Z., et al. “Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future.” Chemistry of Materials, vol. 29, no. 7, Mar. 2017, pp. 2618-2625. https://doi.org/10.1021/acs.chemmater.7b00441.