Crystal engineering using a "turtlebug" algorithm: A de novo approach to the design of binodal metal-organic frameworks

Handle URI:
http://hdl.handle.net/10754/561872
Title:
Crystal engineering using a "turtlebug" algorithm: A de novo approach to the design of binodal metal-organic frameworks
Authors:
McColm, Gregory L.; Clark, W. Edwin; Eddaoudi, Mohamed ( 0000-0003-1916-9837 ) ; Wojtas, Łukasz; Zaworotko, Michael J.
Abstract:
A new series of computer programs that enumerate three-dimensional periodic embedded nets (i.e., representing crystals) is based on an algorithm that can theoretically enumerate all possible structures for all possible periodic topologies. Unlike extant programs, this algorithm employs algebraic and combinatorial machinery developed during the 1980s in combinatorial and geometric group theory and ancillary fields. This algorithm was validated by a demonstration program that found all strictly binodal periodic edge-transitive 3,4-, 3,6-, 4,4-, and 4,6-coordinated nets listed in the RCSR database. These programs could be used in two ways: to suggest new ways for targeting known nets, and to provide blueprints for new chemically feasible nets. They rely on a discrete version of "turtle geometry" adapted for these nets. © 2011 American Chemical Society.
KAUST Department:
Biological and Environmental Sciences and Engineering (BESE) Division; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; Advanced Membranes and Porous Materials Research Center; Functional Materials Design, Discovery and Development (FMD3)
Publisher:
American Chemical Society (ACS)
Journal:
Crystal Growth & Design
Issue Date:
7-Sep-2011
DOI:
10.1021/cg200172j
Type:
Article
ISSN:
15287483
Appears in Collections:
Articles; Advanced Membranes and Porous Materials Research Center; Physical Sciences and Engineering (PSE) Division; Functional Materials Design, Discovery and Development (FMD3); Chemical Science Program; Biological and Environmental Sciences and Engineering (BESE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorMcColm, Gregory L.en
dc.contributor.authorClark, W. Edwinen
dc.contributor.authorEddaoudi, Mohameden
dc.contributor.authorWojtas, Łukaszen
dc.contributor.authorZaworotko, Michael J.en
dc.date.accessioned2015-08-03T09:32:58Zen
dc.date.available2015-08-03T09:32:58Zen
dc.date.issued2011-09-07en
dc.identifier.issn15287483en
dc.identifier.doi10.1021/cg200172jen
dc.identifier.urihttp://hdl.handle.net/10754/561872en
dc.description.abstractA new series of computer programs that enumerate three-dimensional periodic embedded nets (i.e., representing crystals) is based on an algorithm that can theoretically enumerate all possible structures for all possible periodic topologies. Unlike extant programs, this algorithm employs algebraic and combinatorial machinery developed during the 1980s in combinatorial and geometric group theory and ancillary fields. This algorithm was validated by a demonstration program that found all strictly binodal periodic edge-transitive 3,4-, 3,6-, 4,4-, and 4,6-coordinated nets listed in the RCSR database. These programs could be used in two ways: to suggest new ways for targeting known nets, and to provide blueprints for new chemically feasible nets. They rely on a discrete version of "turtle geometry" adapted for these nets. © 2011 American Chemical Society.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleCrystal engineering using a "turtlebug" algorithm: A de novo approach to the design of binodal metal-organic frameworksen
dc.typeArticleen
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Divisionen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Centeren
dc.contributor.departmentFunctional Materials Design, Discovery and Development (FMD3)en
dc.identifier.journalCrystal Growth & Designen
dc.contributor.institutionDepartment of Mathematics and Statistics, University of South Florida-Tampa, 4202 East Fowler Avenue, Tampa, FL 33620, United Statesen
dc.contributor.institutionDepartment of Chemistry, University of South Florida, 4202 E. Fowler Ave., Tampa, FL 33620, United Statesen
kaust.authorEddaoudi, Mohameden
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