Distinguishing Metal–Organic Frameworks

[Image: see text] We consider two metal–organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal–organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors...

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Detalles Bibliográficos
Autores principales: Barthel, Senja, Alexandrov, Eugeny V., Proserpio, Davide M., Smit, Berend
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5843951/
https://www.ncbi.nlm.nih.gov/pubmed/29541002
http://dx.doi.org/10.1021/acs.cgd.7b01663
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author Barthel, Senja
Alexandrov, Eugeny V.
Proserpio, Davide M.
Smit, Berend
author_facet Barthel, Senja
Alexandrov, Eugeny V.
Proserpio, Davide M.
Smit, Berend
author_sort Barthel, Senja
collection PubMed
description [Image: see text] We consider two metal–organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal–organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT optimized structures with DDEC partial atomic charges using the program package ToposPro.
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spelling pubmed-58439512018-03-12 Distinguishing Metal–Organic Frameworks Barthel, Senja Alexandrov, Eugeny V. Proserpio, Davide M. Smit, Berend Cryst Growth Des [Image: see text] We consider two metal–organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal–organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT optimized structures with DDEC partial atomic charges using the program package ToposPro. American Chemical Society 2018-01-25 2018-03-07 /pmc/articles/PMC5843951/ /pubmed/29541002 http://dx.doi.org/10.1021/acs.cgd.7b01663 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Barthel, Senja
Alexandrov, Eugeny V.
Proserpio, Davide M.
Smit, Berend
Distinguishing Metal–Organic Frameworks
title Distinguishing Metal–Organic Frameworks
title_full Distinguishing Metal–Organic Frameworks
title_fullStr Distinguishing Metal–Organic Frameworks
title_full_unstemmed Distinguishing Metal–Organic Frameworks
title_short Distinguishing Metal–Organic Frameworks
title_sort distinguishing metal–organic frameworks
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5843951/
https://www.ncbi.nlm.nih.gov/pubmed/29541002
http://dx.doi.org/10.1021/acs.cgd.7b01663
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