System and method for generating and/or screening potential metal-organic frameworks Article Swipe
Christopher E. Wilmer
,
Michael Leaf
,
Randall Q. Snurr
,
Omar K. Farha
,
Joseph T. Hupp
·
YOU?
·
· 2023
· Open Access
·
YOU?
·
· 2023
· Open Access
·
A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.
Related Topics
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://www.osti.gov/biblio/1164694
- https://www.osti.gov/biblio/1164694
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4299608494
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4299608494Canonical identifier for this work in OpenAlex
- Title
-
System and method for generating and/or screening potential metal-organic frameworksWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-01-23Full publication date if available
- Authors
-
Christopher E. Wilmer, Michael Leaf, Randall Q. Snurr, Omar K. Farha, Joseph T. HuppList of authors in order
- Landing page
-
https://www.osti.gov/biblio/1164694Publisher landing page
- PDF URL
-
https://www.osti.gov/biblio/1164694Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://www.osti.gov/biblio/1164694Direct OA link when available
- Concepts
-
Computer science, Process engineering, Environmental science, EngineeringTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
0Total citation count in OpenAlex
- Related works (count)
-
10Other works algorithmically related by OpenAlex
Full payload
| id | https://openalex.org/W4299608494 |
|---|---|
| doi | |
| ids.openalex | https://openalex.org/W4299608494 |
| fwci | |
| type | article |
| title | System and method for generating and/or screening potential metal-organic frameworks |
| biblio.issue | |
| biblio.volume | |
| biblio.last_page | |
| biblio.first_page | |
| topics[0].id | https://openalex.org/T10096 |
| topics[0].field.id | https://openalex.org/fields/16 |
| topics[0].field.display_name | Chemistry |
| topics[0].score | 0.939300000667572 |
| topics[0].domain.id | https://openalex.org/domains/3 |
| topics[0].domain.display_name | Physical Sciences |
| topics[0].subfield.id | https://openalex.org/subfields/1604 |
| topics[0].subfield.display_name | Inorganic Chemistry |
| topics[0].display_name | Metal-Organic Frameworks: Synthesis and Applications |
| is_xpac | False |
| apc_list | |
| apc_paid | |
| concepts[0].id | https://openalex.org/C41008148 |
| concepts[0].level | 0 |
| concepts[0].score | 0.414356529712677 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q21198 |
| concepts[0].display_name | Computer science |
| concepts[1].id | https://openalex.org/C21880701 |
| concepts[1].level | 1 |
| concepts[1].score | 0.32815423607826233 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q2144042 |
| concepts[1].display_name | Process engineering |
| concepts[2].id | https://openalex.org/C39432304 |
| concepts[2].level | 0 |
| concepts[2].score | 0.3232570290565491 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q188847 |
| concepts[2].display_name | Environmental science |
| concepts[3].id | https://openalex.org/C127413603 |
| concepts[3].level | 0 |
| concepts[3].score | 0.16396480798721313 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q11023 |
| concepts[3].display_name | Engineering |
| keywords[0].id | https://openalex.org/keywords/computer-science |
| keywords[0].score | 0.414356529712677 |
| keywords[0].display_name | Computer science |
| keywords[1].id | https://openalex.org/keywords/process-engineering |
| keywords[1].score | 0.32815423607826233 |
| keywords[1].display_name | Process engineering |
| keywords[2].id | https://openalex.org/keywords/environmental-science |
| keywords[2].score | 0.3232570290565491 |
| keywords[2].display_name | Environmental science |
| keywords[3].id | https://openalex.org/keywords/engineering |
| keywords[3].score | 0.16396480798721313 |
| keywords[3].display_name | Engineering |
| language | en |
| locations[0].id | pmh:oai:osti.gov:1164694 |
| locations[0].is_oa | True |
| locations[0].source.id | https://openalex.org/S4306402487 |
| locations[0].source.issn | |
| locations[0].source.type | repository |
| locations[0].source.is_oa | False |
| locations[0].source.issn_l | |
| locations[0].source.is_core | False |
| locations[0].source.is_in_doaj | False |
| locations[0].source.display_name | OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) |
| locations[0].source.host_organization | https://openalex.org/I139351228 |
| locations[0].source.host_organization_name | Office of Scientific and Technical Information |
| locations[0].source.host_organization_lineage | https://openalex.org/I139351228 |
| locations[0].license | |
| locations[0].pdf_url | https://www.osti.gov/biblio/1164694 |
| locations[0].version | submittedVersion |
| locations[0].raw_type | |
| locations[0].license_id | |
| locations[0].is_accepted | False |
| locations[0].is_published | False |
| locations[0].raw_source_name | |
| locations[0].landing_page_url | https://www.osti.gov/biblio/1164694 |
| locations[1].id | pmh:oai:osti.gov:1178250 |
| locations[1].is_oa | True |
| locations[1].source.id | https://openalex.org/S4306402487 |
| locations[1].source.issn | |
| locations[1].source.type | repository |
| locations[1].source.is_oa | False |
| locations[1].source.issn_l | |
| locations[1].source.is_core | False |
| locations[1].source.is_in_doaj | False |
| locations[1].source.display_name | OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) |
| locations[1].source.host_organization | https://openalex.org/I139351228 |
| locations[1].source.host_organization_name | Office of Scientific and Technical Information |
| locations[1].source.host_organization_lineage | https://openalex.org/I139351228 |
| locations[1].license | |
| locations[1].pdf_url | https://www.osti.gov/biblio/1178250 |
| locations[1].version | submittedVersion |
| locations[1].raw_type | |
| locations[1].license_id | |
| locations[1].is_accepted | False |
| locations[1].is_published | False |
| locations[1].raw_source_name | |
| locations[1].landing_page_url | https://www.osti.gov/biblio/1178250 |
| authorships[0].author.id | https://openalex.org/A5046343559 |
| authorships[0].author.orcid | https://orcid.org/0000-0002-7440-5727 |
| authorships[0].author.display_name | Christopher E. Wilmer |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Wilmer, Christopher E. |
| authorships[0].is_corresponding | False |
| authorships[1].author.id | https://openalex.org/A5050654616 |
| authorships[1].author.orcid | |
| authorships[1].author.display_name | Michael Leaf |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Leaf, Michael |
| authorships[1].is_corresponding | False |
| authorships[2].author.id | https://openalex.org/A5019016673 |
| authorships[2].author.orcid | https://orcid.org/0000-0003-2925-9246 |
| authorships[2].author.display_name | Randall Q. Snurr |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Snurr, Randall Q. |
| authorships[2].is_corresponding | False |
| authorships[3].author.id | https://openalex.org/A5017714289 |
| authorships[3].author.orcid | https://orcid.org/0000-0002-9904-9845 |
| authorships[3].author.display_name | Omar K. Farha |
| authorships[3].author_position | middle |
| authorships[3].raw_author_name | Farha, Omar K. |
| authorships[3].is_corresponding | False |
| authorships[4].author.id | https://openalex.org/A5074510664 |
| authorships[4].author.orcid | https://orcid.org/0000-0003-3982-9812 |
| authorships[4].author.display_name | Joseph T. Hupp |
| authorships[4].author_position | last |
| authorships[4].raw_author_name | Hupp, Joseph T. |
| authorships[4].is_corresponding | False |
| has_content.pdf | True |
| has_content.grobid_xml | False |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://www.osti.gov/biblio/1164694 |
| open_access.oa_status | green |
| open_access.any_repository_has_fulltext | False |
| created_date | 2025-10-10T00:00:00 |
| display_name | System and method for generating and/or screening potential metal-organic frameworks |
| has_fulltext | False |
| is_retracted | False |
| updated_date | 2025-11-06T04:12:42.849631 |
| primary_topic.id | https://openalex.org/T10096 |
| primary_topic.field.id | https://openalex.org/fields/16 |
| primary_topic.field.display_name | Chemistry |
| primary_topic.score | 0.939300000667572 |
| primary_topic.domain.id | https://openalex.org/domains/3 |
| primary_topic.domain.display_name | Physical Sciences |
| primary_topic.subfield.id | https://openalex.org/subfields/1604 |
| primary_topic.subfield.display_name | Inorganic Chemistry |
| primary_topic.display_name | Metal-Organic Frameworks: Synthesis and Applications |
| related_works | https://openalex.org/W2899084033, https://openalex.org/W2748952813, https://openalex.org/W2390279801, https://openalex.org/W2358668433, https://openalex.org/W2376932109, https://openalex.org/W2001405890, https://openalex.org/W2382290278, https://openalex.org/W2350741829, https://openalex.org/W2130043461, https://openalex.org/W2530322880 |
| cited_by_count | 0 |
| locations_count | 2 |
| best_oa_location.id | pmh:oai:osti.gov:1164694 |
| best_oa_location.is_oa | True |
| best_oa_location.source.id | https://openalex.org/S4306402487 |
| best_oa_location.source.issn | |
| best_oa_location.source.type | repository |
| best_oa_location.source.is_oa | False |
| best_oa_location.source.issn_l | |
| best_oa_location.source.is_core | False |
| best_oa_location.source.is_in_doaj | False |
| best_oa_location.source.display_name | OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) |
| best_oa_location.source.host_organization | https://openalex.org/I139351228 |
| best_oa_location.source.host_organization_name | Office of Scientific and Technical Information |
| best_oa_location.source.host_organization_lineage | https://openalex.org/I139351228 |
| best_oa_location.license | |
| best_oa_location.pdf_url | https://www.osti.gov/biblio/1164694 |
| best_oa_location.version | submittedVersion |
| best_oa_location.raw_type | |
| best_oa_location.license_id | |
| best_oa_location.is_accepted | False |
| best_oa_location.is_published | False |
| best_oa_location.raw_source_name | |
| best_oa_location.landing_page_url | https://www.osti.gov/biblio/1164694 |
| primary_location.id | pmh:oai:osti.gov:1164694 |
| primary_location.is_oa | True |
| primary_location.source.id | https://openalex.org/S4306402487 |
| primary_location.source.issn | |
| primary_location.source.type | repository |
| primary_location.source.is_oa | False |
| primary_location.source.issn_l | |
| primary_location.source.is_core | False |
| primary_location.source.is_in_doaj | False |
| primary_location.source.display_name | OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) |
| primary_location.source.host_organization | https://openalex.org/I139351228 |
| primary_location.source.host_organization_name | Office of Scientific and Technical Information |
| primary_location.source.host_organization_lineage | https://openalex.org/I139351228 |
| primary_location.license | |
| primary_location.pdf_url | https://www.osti.gov/biblio/1164694 |
| primary_location.version | submittedVersion |
| primary_location.raw_type | |
| primary_location.license_id | |
| primary_location.is_accepted | False |
| primary_location.is_published | False |
| primary_location.raw_source_name | |
| primary_location.landing_page_url | https://www.osti.gov/biblio/1164694 |
| publication_date | 2023-01-23 |
| publication_year | 2023 |
| referenced_works_count | 0 |
| abstract_inverted_index.A | 0, 36 |
| abstract_inverted_index.a | 77 |
| abstract_inverted_index.In | 83 |
| abstract_inverted_index.an | 13 |
| abstract_inverted_index.be | 59, 108 |
| abstract_inverted_index.by | 75 |
| abstract_inverted_index.in | 62 |
| abstract_inverted_index.is | 19, 98 |
| abstract_inverted_index.of | 16, 27, 38, 80, 96 |
| abstract_inverted_index.or | 23, 103 |
| abstract_inverted_index.to | 85, 92, 100 |
| abstract_inverted_index.MOF | 81 |
| abstract_inverted_index.One | 22 |
| abstract_inverted_index.and | 2, 55, 61 |
| abstract_inverted_index.are | 31 |
| abstract_inverted_index.can | 58 |
| abstract_inverted_index.for | 4, 110 |
| abstract_inverted_index.may | 70, 107 |
| abstract_inverted_index.one | 102 |
| abstract_inverted_index.so, | 64 |
| abstract_inverted_index.the | 28, 56, 94 |
| abstract_inverted_index.MOFs | 30, 95, 105 |
| abstract_inverted_index.been | 73 |
| abstract_inverted_index.have | 72 |
| abstract_inverted_index.high | 111 |
| abstract_inverted_index.more | 24, 104 |
| abstract_inverted_index.only | 71 |
| abstract_inverted_index.pore | 43, 45 |
| abstract_inverted_index.size | 46 |
| abstract_inverted_index.that | 69, 106 |
| abstract_inverted_index.this | 89 |
| abstract_inverted_index.used | 99 |
| abstract_inverted_index.view | 79 |
| abstract_inverted_index.area, | 42 |
| abstract_inverted_index.doing | 63 |
| abstract_inverted_index.given | 12 |
| abstract_inverted_index.input | 14 |
| abstract_inverted_index.like) | 57 |
| abstract_inverted_index.range | 37 |
| abstract_inverted_index.using | 33 |
| abstract_inverted_index.x-ray | 49 |
| abstract_inverted_index.(MOFs) | 10 |
| abstract_inverted_index.blocks | 18 |
| abstract_inverted_index.global | 78 |
| abstract_inverted_index.method | 3 |
| abstract_inverted_index.powder | 48 |
| abstract_inverted_index.system | 1 |
| abstract_inverted_index.taking | 76 |
| abstract_inverted_index.useful | 109 |
| abstract_inverted_index.herein. | 21 |
| abstract_inverted_index.library | 15 |
| abstract_inverted_index.methane | 52, 113 |
| abstract_inverted_index.volume, | 44 |
| abstract_inverted_index.(surface | 41 |
| abstract_inverted_index.addition | 84 |
| abstract_inverted_index.approach | 91 |
| abstract_inverted_index.building | 17 |
| abstract_inverted_index.identify | 93, 101 |
| abstract_inverted_index.interest | 97 |
| abstract_inverted_index.material | 25, 39 |
| abstract_inverted_index.pattern, | 51 |
| abstract_inverted_index.pressure | 112 |
| abstract_inverted_index.provided | 20 |
| abstract_inverted_index.storage. | 114 |
| abstract_inverted_index.evaluated | 32 |
| abstract_inverted_index.framework | 9 |
| abstract_inverted_index.potential | 7, 29 |
| abstract_inverted_index.adsorption | 53 |
| abstract_inverted_index.estimated, | 60 |
| abstract_inverted_index.generating | 6 |
| abstract_inverted_index.illuminate | 65 |
| abstract_inverted_index.properties | 26, 40 |
| abstract_inverted_index.recognized | 74 |
| abstract_inverted_index.structures | 11 |
| abstract_inverted_index.systematic | 90 |
| abstract_inverted_index.capability, | 54 |
| abstract_inverted_index.diffraction | 50 |
| abstract_inverted_index.identifying | 86 |
| abstract_inverted_index.structures. | 82 |
| abstract_inverted_index.simulations. | 35 |
| abstract_inverted_index.unidentified | 66 |
| abstract_inverted_index.computational | 34 |
| abstract_inverted_index.distribution, | 47 |
| abstract_inverted_index.metal-organic | 8 |
| abstract_inverted_index.relationships | 68 |
| abstract_inverted_index.relationships, | 88 |
| abstract_inverted_index.systematically | 5 |
| abstract_inverted_index.structure-property | 67, 87 |
| cited_by_percentile_year | |
| countries_distinct_count | 0 |
| institutions_distinct_count | 5 |
| citation_normalized_percentile |