Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056512227> ?p ?o ?g. }
- W2056512227 endingPage "9614" @default.
- W2056512227 startingPage "9607" @default.
- W2056512227 abstract "Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) are recently notable examples of highly porous polymer frameworks with a raft of potential applications. Synthesis of these compounds is modular, with connectors and linkers able to be replaced almost at will in the fabrication of isoreticular frameworks (frameworks with the same underlying topology). The range of components available to form such framework structures is vast, leading to a combinatorial explosion problem in predicting which framework compounds might have a set of desired properties. Computational investigations can be used in both predictive and explanatory roles in this research but rely on accurate structural models. In this work, we present our software, AuToGraFS, Automated Topological Generator for Framework Structures, and show some of its advanced functionality in computational reticular chemistry. AuToGraFS is linked to a fully featured force field to produce fully optimized structures of arbitrary frameworks. AuToGraFS, including a graphical user interface, is publicly available for download." @default.
- W2056512227 created "2016-06-24" @default.
- W2056512227 creator A5017731806 @default.
- W2056512227 creator A5037012214 @default.
- W2056512227 creator A5055648467 @default.
- W2056512227 date "2014-09-29" @default.
- W2056512227 modified "2023-10-15" @default.
- W2056512227 title "AuToGraFS: Automatic Topological Generator for Framework Structures" @default.
- W2056512227 cites W1822092150 @default.
- W2056512227 cites W1968546787 @default.
- W2056512227 cites W1968598487 @default.
- W2056512227 cites W1978525806 @default.
- W2056512227 cites W1979029214 @default.
- W2056512227 cites W1981491642 @default.
- W2056512227 cites W1988375149 @default.
- W2056512227 cites W1990868199 @default.
- W2056512227 cites W1992360933 @default.
- W2056512227 cites W1995251093 @default.
- W2056512227 cites W1999430010 @default.
- W2056512227 cites W1999908724 @default.
- W2056512227 cites W2002099352 @default.
- W2056512227 cites W2002102470 @default.
- W2056512227 cites W2007661885 @default.
- W2056512227 cites W2008151531 @default.
- W2056512227 cites W2010815720 @default.
- W2056512227 cites W2014054292 @default.
- W2056512227 cites W2020940243 @default.
- W2056512227 cites W2022085591 @default.
- W2056512227 cites W2023106458 @default.
- W2056512227 cites W2028056984 @default.
- W2056512227 cites W2031517971 @default.
- W2056512227 cites W2034412576 @default.
- W2056512227 cites W2038393311 @default.
- W2056512227 cites W2045121472 @default.
- W2056512227 cites W2048428864 @default.
- W2056512227 cites W2051808592 @default.
- W2056512227 cites W2051853320 @default.
- W2056512227 cites W2055885723 @default.
- W2056512227 cites W2055904232 @default.
- W2056512227 cites W2057502998 @default.
- W2056512227 cites W2059282401 @default.
- W2056512227 cites W2072436367 @default.
- W2056512227 cites W2075032408 @default.
- W2056512227 cites W2087730113 @default.
- W2056512227 cites W2089376567 @default.
- W2056512227 cites W2100716186 @default.
- W2056512227 cites W2108606629 @default.
- W2056512227 cites W2111088791 @default.
- W2056512227 cites W2115237576 @default.
- W2056512227 cites W2130730445 @default.
- W2056512227 cites W2138085558 @default.
- W2056512227 cites W2142699453 @default.
- W2056512227 cites W2153785089 @default.
- W2056512227 cites W2160623807 @default.
- W2056512227 cites W2167057996 @default.
- W2056512227 cites W2167360683 @default.
- W2056512227 cites W2314221456 @default.
- W2056512227 cites W2316751623 @default.
- W2056512227 cites W2317695583 @default.
- W2056512227 cites W2318490343 @default.
- W2056512227 cites W2328906361 @default.
- W2056512227 cites W2333346996 @default.
- W2056512227 cites W2335274251 @default.
- W2056512227 cites W3099565941 @default.
- W2056512227 cites W4242050564 @default.
- W2056512227 cites W4245351105 @default.
- W2056512227 doi "https://doi.org/10.1021/jp507643v" @default.
- W2056512227 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25208338" @default.
- W2056512227 hasPublicationYear "2014" @default.
- W2056512227 type Work @default.
- W2056512227 sameAs 2056512227 @default.
- W2056512227 citedByCount "64" @default.
- W2056512227 countsByYear W20565122272015 @default.
- W2056512227 countsByYear W20565122272016 @default.
- W2056512227 countsByYear W20565122272017 @default.
- W2056512227 countsByYear W20565122272018 @default.
- W2056512227 countsByYear W20565122272019 @default.
- W2056512227 countsByYear W20565122272020 @default.
- W2056512227 countsByYear W20565122272021 @default.
- W2056512227 countsByYear W20565122272022 @default.
- W2056512227 countsByYear W20565122272023 @default.
- W2056512227 crossrefType "journal-article" @default.
- W2056512227 hasAuthorship W2056512227A5017731806 @default.
- W2056512227 hasAuthorship W2056512227A5037012214 @default.
- W2056512227 hasAuthorship W2056512227A5055648467 @default.
- W2056512227 hasConcept C101468663 @default.
- W2056512227 hasConcept C113843644 @default.
- W2056512227 hasConcept C114614502 @default.
- W2056512227 hasConcept C115908005 @default.
- W2056512227 hasConcept C119599485 @default.
- W2056512227 hasConcept C120314980 @default.
- W2056512227 hasConcept C121332964 @default.
- W2056512227 hasConcept C127413603 @default.
- W2056512227 hasConcept C129307140 @default.
- W2056512227 hasConcept C150394285 @default.
- W2056512227 hasConcept C157915830 @default.
- W2056512227 hasConcept C163258240 @default.
- W2056512227 hasConcept C171250308 @default.