Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045740907> ?p ?o ?g. }
- W2045740907 endingPage "94" @default.
- W2045740907 startingPage "87" @default.
- W2045740907 abstract "This article investigates whether it is possible to use chemometric methods, in particular quantitative structure–property relationships (QSPRs), to decide which DFT functional among the available choices, is best suited for a given problem. Here, the focus is on identifying the functional capable of obtaining the best theoretical approximation to experimentally observed maximum absorption wavelength λmax for a series of azobenzene and anthraquinone dyes. The results suggest that a QSPR-based approach can be a valuable strategy for avoiding unnecessary DFT computations, thereby facilitating rapid screening of structures." @default.
- W2045740907 created "2016-06-24" @default.
- W2045740907 creator A5001109326 @default.
- W2045740907 creator A5024031919 @default.
- W2045740907 creator A5091560329 @default.
- W2045740907 date "2015-03-01" @default.
- W2045740907 modified "2023-10-17" @default.
- W2045740907 title "Can chemometrics be used to guide the selection of suitable DFT functionals?" @default.
- W2045740907 cites W1497069881 @default.
- W2045740907 cites W1831050183 @default.
- W2045740907 cites W1963771902 @default.
- W2045740907 cites W1964771695 @default.
- W2045740907 cites W1965092590 @default.
- W2045740907 cites W1968313624 @default.
- W2045740907 cites W1968943197 @default.
- W2045740907 cites W1970651561 @default.
- W2045740907 cites W1974667245 @default.
- W2045740907 cites W1978608443 @default.
- W2045740907 cites W1988037271 @default.
- W2045740907 cites W1990039009 @default.
- W2045740907 cites W1998260904 @default.
- W2045740907 cites W2001802859 @default.
- W2045740907 cites W2006405740 @default.
- W2045740907 cites W2008423326 @default.
- W2045740907 cites W2012458244 @default.
- W2045740907 cites W2013199885 @default.
- W2045740907 cites W2013883840 @default.
- W2045740907 cites W2014024248 @default.
- W2045740907 cites W2020786104 @default.
- W2045740907 cites W2021748110 @default.
- W2045740907 cites W2024449122 @default.
- W2045740907 cites W2026498919 @default.
- W2045740907 cites W2028054907 @default.
- W2045740907 cites W2028751304 @default.
- W2045740907 cites W2029570487 @default.
- W2045740907 cites W2040865570 @default.
- W2045740907 cites W2044940178 @default.
- W2045740907 cites W2047909810 @default.
- W2045740907 cites W2048074758 @default.
- W2045740907 cites W2048390501 @default.
- W2045740907 cites W2050357708 @default.
- W2045740907 cites W2052008638 @default.
- W2045740907 cites W2052099987 @default.
- W2045740907 cites W2055563809 @default.
- W2045740907 cites W2060858284 @default.
- W2045740907 cites W2064576005 @default.
- W2045740907 cites W2075234145 @default.
- W2045740907 cites W2083006916 @default.
- W2045740907 cites W2085822586 @default.
- W2045740907 cites W2089468765 @default.
- W2045740907 cites W2093109608 @default.
- W2045740907 cites W2097449851 @default.
- W2045740907 cites W2102965080 @default.
- W2045740907 cites W2104869668 @default.
- W2045740907 cites W2118475372 @default.
- W2045740907 cites W2121612327 @default.
- W2045740907 cites W2140959043 @default.
- W2045740907 cites W2143981217 @default.
- W2045740907 cites W2150697053 @default.
- W2045740907 cites W2153635508 @default.
- W2045740907 cites W2154591771 @default.
- W2045740907 cites W2159330251 @default.
- W2045740907 cites W2170673960 @default.
- W2045740907 cites W2325959393 @default.
- W2045740907 cites W2911964244 @default.
- W2045740907 cites W3102798902 @default.
- W2045740907 cites W4248226511 @default.
- W2045740907 doi "https://doi.org/10.1016/j.chemolab.2015.01.013" @default.
- W2045740907 hasPublicationYear "2015" @default.
- W2045740907 type Work @default.
- W2045740907 sameAs 2045740907 @default.
- W2045740907 citedByCount "4" @default.
- W2045740907 countsByYear W20457409072016 @default.
- W2045740907 countsByYear W20457409072022 @default.
- W2045740907 crossrefType "journal-article" @default.
- W2045740907 hasAuthorship W2045740907A5001109326 @default.
- W2045740907 hasAuthorship W2045740907A5024031919 @default.
- W2045740907 hasAuthorship W2045740907A5091560329 @default.
- W2045740907 hasConcept C111472728 @default.
- W2045740907 hasConcept C11413529 @default.
- W2045740907 hasConcept C119857082 @default.
- W2045740907 hasConcept C126255220 @default.
- W2045740907 hasConcept C127413603 @default.
- W2045740907 hasConcept C138885662 @default.
- W2045740907 hasConcept C151304367 @default.
- W2045740907 hasConcept C164126121 @default.
- W2045740907 hasConcept C178790620 @default.
- W2045740907 hasConcept C183696295 @default.
- W2045740907 hasConcept C185592680 @default.
- W2045740907 hasConcept C186060115 @default.
- W2045740907 hasConcept C189950617 @default.
- W2045740907 hasConcept C2778913731 @default.
- W2045740907 hasConcept C33923547 @default.
- W2045740907 hasConcept C41008148 @default.
- W2045740907 hasConcept C45374587 @default.
- W2045740907 hasConcept C81917197 @default.
- W2045740907 hasConcept C86803240 @default.
- W2045740907 hasConceptScore W2045740907C111472728 @default.