Matches in SemOpenAlex for { <https://semopenalex.org/work/W2039668839> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W2039668839 endingPage "3329" @default.
- W2039668839 startingPage "3321" @default.
- W2039668839 abstract "We introduce a general optimization algorithm based on an interpolation of property values on a hypercube. Each vertex of the hypercube represents a molecule, while the interior of the interpolation represents a virtual superposition (alchemical mutation) of molecules. The resultant algorithm is similar to branch-and-bound/tree-search methods. We apply the algorithm to the optimization of the first electronic hyperpolarizability for several tolane libraries. The search includes structural and conformational information. Geometries were optimized using the AM1 Hamiltonian, and first hyperpolarizabilities were computed using the INDO/S method. Even for small libraries, a significant improvement of the hyperpolarizability, up to a factor of ca. 4, was achieved. The algorithm was validated for efficiency and reproduced known experimental results. The algorithm converges to a local optimum at a computational cost on the order of the logarithm of the library size, making large libraries accessible. For larger libraries, the improvement was accomplished by performing electronic structure calculations on less than 0.01% of the compounds in the larger libraries. Alternation of electron donating and accepting groups in the tolane scaffold was found to produce candidates with large hyperpolarizabilities consistently." @default.
- W2039668839 created "2016-06-24" @default.
- W2039668839 creator A5011253456 @default.
- W2039668839 creator A5012698513 @default.
- W2039668839 creator A5016308948 @default.
- W2039668839 creator A5019365851 @default.
- W2039668839 creator A5049609445 @default.
- W2039668839 creator A5054923752 @default.
- W2039668839 date "2009-11-04" @default.
- W2039668839 modified "2023-10-09" @default.
- W2039668839 title "Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace" @default.
- W2039668839 cites W1974091790 @default.
- W2039668839 cites W1977245057 @default.
- W2039668839 cites W1980232287 @default.
- W2039668839 cites W1980581986 @default.
- W2039668839 cites W1992318437 @default.
- W2039668839 cites W2002214699 @default.
- W2039668839 cites W2013874603 @default.
- W2039668839 cites W2019903457 @default.
- W2039668839 cites W2022080248 @default.
- W2039668839 cites W2024060531 @default.
- W2039668839 cites W2051682049 @default.
- W2039668839 cites W2056310824 @default.
- W2039668839 cites W2059587016 @default.
- W2039668839 cites W2067155499 @default.
- W2039668839 cites W2081044089 @default.
- W2039668839 cites W2087236956 @default.
- W2039668839 cites W2089731900 @default.
- W2039668839 cites W2093392528 @default.
- W2039668839 cites W2119910235 @default.
- W2039668839 cites W2122887495 @default.
- W2039668839 cites W2151571625 @default.
- W2039668839 cites W2161262329 @default.
- W2039668839 cites W2166880877 @default.
- W2039668839 cites W3104249711 @default.
- W2039668839 doi "https://doi.org/10.1021/ct900325p" @default.
- W2039668839 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26602512" @default.
- W2039668839 hasPublicationYear "2009" @default.
- W2039668839 type Work @default.
- W2039668839 sameAs 2039668839 @default.
- W2039668839 citedByCount "22" @default.
- W2039668839 countsByYear W20396688392012 @default.
- W2039668839 countsByYear W20396688392013 @default.
- W2039668839 countsByYear W20396688392014 @default.
- W2039668839 countsByYear W20396688392015 @default.
- W2039668839 countsByYear W20396688392016 @default.
- W2039668839 countsByYear W20396688392018 @default.
- W2039668839 countsByYear W20396688392020 @default.
- W2039668839 countsByYear W20396688392021 @default.
- W2039668839 crossrefType "journal-article" @default.
- W2039668839 hasAuthorship W2039668839A5011253456 @default.
- W2039668839 hasAuthorship W2039668839A5012698513 @default.
- W2039668839 hasAuthorship W2039668839A5016308948 @default.
- W2039668839 hasAuthorship W2039668839A5019365851 @default.
- W2039668839 hasAuthorship W2039668839A5049609445 @default.
- W2039668839 hasAuthorship W2039668839A5054923752 @default.
- W2039668839 hasConcept C139287275 @default.
- W2039668839 hasConcept C147597530 @default.
- W2039668839 hasConcept C154945302 @default.
- W2039668839 hasConcept C178790620 @default.
- W2039668839 hasConcept C185592680 @default.
- W2039668839 hasConcept C2780694488 @default.
- W2039668839 hasConcept C32834561 @default.
- W2039668839 hasConcept C32909587 @default.
- W2039668839 hasConcept C41008148 @default.
- W2039668839 hasConcept C68762167 @default.
- W2039668839 hasConcept C86025842 @default.
- W2039668839 hasConceptScore W2039668839C139287275 @default.
- W2039668839 hasConceptScore W2039668839C147597530 @default.
- W2039668839 hasConceptScore W2039668839C154945302 @default.
- W2039668839 hasConceptScore W2039668839C178790620 @default.
- W2039668839 hasConceptScore W2039668839C185592680 @default.
- W2039668839 hasConceptScore W2039668839C2780694488 @default.
- W2039668839 hasConceptScore W2039668839C32834561 @default.
- W2039668839 hasConceptScore W2039668839C32909587 @default.
- W2039668839 hasConceptScore W2039668839C41008148 @default.
- W2039668839 hasConceptScore W2039668839C68762167 @default.
- W2039668839 hasConceptScore W2039668839C86025842 @default.
- W2039668839 hasIssue "12" @default.
- W2039668839 hasLocation W20396688391 @default.
- W2039668839 hasLocation W20396688392 @default.
- W2039668839 hasOpenAccess W2039668839 @default.
- W2039668839 hasPrimaryLocation W20396688391 @default.
- W2039668839 hasRelatedWork W2000510207 @default.
- W2039668839 hasRelatedWork W2003784597 @default.
- W2039668839 hasRelatedWork W2007996854 @default.
- W2039668839 hasRelatedWork W2079198510 @default.
- W2039668839 hasRelatedWork W2106242436 @default.
- W2039668839 hasRelatedWork W2147364895 @default.
- W2039668839 hasRelatedWork W2951763691 @default.
- W2039668839 hasRelatedWork W4213065403 @default.
- W2039668839 hasRelatedWork W4214863894 @default.
- W2039668839 hasRelatedWork W4287455490 @default.
- W2039668839 hasVolume "5" @default.
- W2039668839 isParatext "false" @default.
- W2039668839 isRetracted "false" @default.
- W2039668839 magId "2039668839" @default.
- W2039668839 workType "article" @default.