Matches in SemOpenAlex for { <https://semopenalex.org/work/W2922012018> ?p ?o ?g. }
- W2922012018 endingPage "8434" @default.
- W2922012018 startingPage "8426" @default.
- W2922012018 abstract "Antibacterial activities and cytotoxicity of metal oxide nanoparticles are determined by their special band structures, which also influence their potential ecological risks. Traditional experimental determination of the band gap is time-consuming, while the accuracy of theoretical computation depends on the selected algorithm, for which higher precision algorithms, being more expensive, can give a more accurate band gap. Therefore, in this study, a quantitative structure-property relationship (QSPR) model, highlighting the influence of crystalline type and material size, was developed to predict the band gap of metal oxide nanoparticles rapidly and accurately. The structural descriptors for metal oxide nanoparticles were generated via quantum chemistry computations, among which heat of formation and beta angle of the unit cell were the most important parameters influencing band gaps. The developed model shows great robustness and predictive ability (R2 = 0.848, RMSE = 0.378 eV, RMSECV = 0.478 eV, QEXT2 = 0.814, RMSEP = 0.408 eV). The current study can assist in screening the ecological risks of existing metal oxide nanoparticles and may act as a reference for newly designed materials." @default.
- W2922012018 created "2019-03-22" @default.
- W2922012018 creator A5000195058 @default.
- W2922012018 creator A5006302805 @default.
- W2922012018 creator A5012039892 @default.
- W2922012018 creator A5015236633 @default.
- W2922012018 creator A5041745433 @default.
- W2922012018 creator A5057874628 @default.
- W2922012018 date "2019-01-01" @default.
- W2922012018 modified "2023-10-16" @default.
- W2922012018 title "Development of a nano-QSPR model to predict band gaps of spherical metal oxide nanoparticles" @default.
- W2922012018 cites W1906682345 @default.
- W2922012018 cites W1969524034 @default.
- W2922012018 cites W1973153543 @default.
- W2922012018 cites W1977680398 @default.
- W2922012018 cites W1977909160 @default.
- W2922012018 cites W1986615319 @default.
- W2922012018 cites W1987763890 @default.
- W2922012018 cites W1988237229 @default.
- W2922012018 cites W1995412478 @default.
- W2922012018 cites W1996533547 @default.
- W2922012018 cites W1996578543 @default.
- W2922012018 cites W2010096177 @default.
- W2922012018 cites W2011580004 @default.
- W2922012018 cites W2011791515 @default.
- W2922012018 cites W2016436902 @default.
- W2922012018 cites W2020717330 @default.
- W2922012018 cites W2028781077 @default.
- W2922012018 cites W2036503595 @default.
- W2922012018 cites W2050911262 @default.
- W2922012018 cites W2057392260 @default.
- W2922012018 cites W2057952842 @default.
- W2922012018 cites W2063681106 @default.
- W2922012018 cites W2064383680 @default.
- W2922012018 cites W2071692496 @default.
- W2922012018 cites W2073503722 @default.
- W2922012018 cites W2076018148 @default.
- W2922012018 cites W2084311143 @default.
- W2922012018 cites W2086935005 @default.
- W2922012018 cites W2087736258 @default.
- W2922012018 cites W2089210920 @default.
- W2922012018 cites W2093281238 @default.
- W2922012018 cites W2094369457 @default.
- W2922012018 cites W2126339942 @default.
- W2922012018 cites W2142480093 @default.
- W2922012018 cites W2151988198 @default.
- W2922012018 cites W2166446427 @default.
- W2922012018 cites W2169678694 @default.
- W2922012018 cites W2169840860 @default.
- W2922012018 cites W2172356205 @default.
- W2922012018 cites W2221945940 @default.
- W2922012018 cites W2234505583 @default.
- W2922012018 cites W2277514033 @default.
- W2922012018 cites W2286211183 @default.
- W2922012018 cites W2292399710 @default.
- W2922012018 cites W2315443229 @default.
- W2922012018 cites W2324213444 @default.
- W2922012018 cites W2394511534 @default.
- W2922012018 cites W2402843831 @default.
- W2922012018 cites W2472684056 @default.
- W2922012018 cites W2498875008 @default.
- W2922012018 cites W2507349734 @default.
- W2922012018 cites W2521530241 @default.
- W2922012018 cites W2524923530 @default.
- W2922012018 cites W2527827917 @default.
- W2922012018 cites W2567921999 @default.
- W2922012018 cites W2568524780 @default.
- W2922012018 cites W580999165 @default.
- W2922012018 doi "https://doi.org/10.1039/c8ra10226k" @default.
- W2922012018 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35518709" @default.
- W2922012018 hasPublicationYear "2019" @default.
- W2922012018 type Work @default.
- W2922012018 sameAs 2922012018 @default.
- W2922012018 citedByCount "9" @default.
- W2922012018 countsByYear W29220120182020 @default.
- W2922012018 countsByYear W29220120182021 @default.
- W2922012018 countsByYear W29220120182022 @default.
- W2922012018 countsByYear W29220120182023 @default.
- W2922012018 crossrefType "journal-article" @default.
- W2922012018 hasAuthorship W2922012018A5000195058 @default.
- W2922012018 hasAuthorship W2922012018A5006302805 @default.
- W2922012018 hasAuthorship W2922012018A5012039892 @default.
- W2922012018 hasAuthorship W2922012018A5015236633 @default.
- W2922012018 hasAuthorship W2922012018A5041745433 @default.
- W2922012018 hasAuthorship W2922012018A5057874628 @default.
- W2922012018 hasBestOaLocation W29220120181 @default.
- W2922012018 hasConcept C104317684 @default.
- W2922012018 hasConcept C11413529 @default.
- W2922012018 hasConcept C147597530 @default.
- W2922012018 hasConcept C155672457 @default.
- W2922012018 hasConcept C159467904 @default.
- W2922012018 hasConcept C159985019 @default.
- W2922012018 hasConcept C164126121 @default.
- W2922012018 hasConcept C171250308 @default.
- W2922012018 hasConcept C181966813 @default.
- W2922012018 hasConcept C185592680 @default.
- W2922012018 hasConcept C186060115 @default.
- W2922012018 hasConcept C191897082 @default.