Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017324263> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2017324263 endingPage "2654" @default.
- W2017324263 startingPage "2647" @default.
- W2017324263 abstract "The basis set dependence of the B3LYP approach for the calculation of the vibrational frequencies of naphthalene is shown. The dependence of the accuracy of the vibrational frequencies on the choice of functional is shown for naphthalene and naphthalene cation. Ten functionals are applied to large polycyclic aromatic hydrocarbons (PAHs); for the closed-shell neutral molecule, all of the methods perform well, while for two of the open-shell cations, all of the hybrid functionals tested fail, while all of the functionals using the generalized gradient approximation work. The implications on how best to study the vibrational frequencies of PAH molecules are discussed." @default.
- W2017324263 created "2016-06-24" @default.
- W2017324263 creator A5015485316 @default.
- W2017324263 creator A5037136201 @default.
- W2017324263 date "2010-09-30" @default.
- W2017324263 modified "2023-09-25" @default.
- W2017324263 title "On the calculation of the vibrational frequencies of polycyclic aromatic hydrocarbons" @default.
- W2017324263 cites W1977418340 @default.
- W2017324263 cites W1981368803 @default.
- W2017324263 cites W1993117645 @default.
- W2017324263 cites W1996095059 @default.
- W2017324263 cites W2003122057 @default.
- W2017324263 cites W2003213022 @default.
- W2017324263 cites W2008423326 @default.
- W2017324263 cites W2019975626 @default.
- W2017324263 cites W2022016802 @default.
- W2017324263 cites W2030687437 @default.
- W2017324263 cites W2031878800 @default.
- W2017324263 cites W2035345792 @default.
- W2017324263 cites W2036629729 @default.
- W2017324263 cites W2038533471 @default.
- W2017324263 cites W2038833009 @default.
- W2017324263 cites W2047644723 @default.
- W2017324263 cites W2049996223 @default.
- W2017324263 cites W2055495704 @default.
- W2017324263 cites W2057815662 @default.
- W2017324263 cites W2069006374 @default.
- W2017324263 cites W2075543797 @default.
- W2017324263 cites W2079460619 @default.
- W2017324263 cites W2082917109 @default.
- W2017324263 cites W2083846574 @default.
- W2017324263 cites W2086957099 @default.
- W2017324263 cites W2132372469 @default.
- W2017324263 cites W2143981217 @default.
- W2017324263 cites W2148284063 @default.
- W2017324263 cites W2171949060 @default.
- W2017324263 cites W2315878437 @default.
- W2017324263 cites W2952006673 @default.
- W2017324263 cites W3098048355 @default.
- W2017324263 cites W3105353399 @default.
- W2017324263 cites W3206606417 @default.
- W2017324263 doi "https://doi.org/10.1080/00268976.2010.518979" @default.
- W2017324263 hasPublicationYear "2010" @default.
- W2017324263 type Work @default.
- W2017324263 sameAs 2017324263 @default.
- W2017324263 citedByCount "29" @default.
- W2017324263 countsByYear W20173242632012 @default.
- W2017324263 countsByYear W20173242632013 @default.
- W2017324263 countsByYear W20173242632014 @default.
- W2017324263 countsByYear W20173242632015 @default.
- W2017324263 countsByYear W20173242632016 @default.
- W2017324263 countsByYear W20173242632017 @default.
- W2017324263 countsByYear W20173242632018 @default.
- W2017324263 countsByYear W20173242632019 @default.
- W2017324263 countsByYear W20173242632020 @default.
- W2017324263 countsByYear W20173242632021 @default.
- W2017324263 countsByYear W20173242632022 @default.
- W2017324263 crossrefType "journal-article" @default.
- W2017324263 hasAuthorship W2017324263A5015485316 @default.
- W2017324263 hasAuthorship W2017324263A5037136201 @default.
- W2017324263 hasConcept C107872376 @default.
- W2017324263 hasConcept C147597530 @default.
- W2017324263 hasConcept C178790620 @default.
- W2017324263 hasConcept C185592680 @default.
- W2017324263 hasConcept C192386470 @default.
- W2017324263 hasConcept C2779033964 @default.
- W2017324263 hasConcept C32909587 @default.
- W2017324263 hasConcept C75473681 @default.
- W2017324263 hasConceptScore W2017324263C107872376 @default.
- W2017324263 hasConceptScore W2017324263C147597530 @default.
- W2017324263 hasConceptScore W2017324263C178790620 @default.
- W2017324263 hasConceptScore W2017324263C185592680 @default.
- W2017324263 hasConceptScore W2017324263C192386470 @default.
- W2017324263 hasConceptScore W2017324263C2779033964 @default.
- W2017324263 hasConceptScore W2017324263C32909587 @default.
- W2017324263 hasConceptScore W2017324263C75473681 @default.
- W2017324263 hasIssue "19-20" @default.
- W2017324263 hasLocation W20173242631 @default.
- W2017324263 hasOpenAccess W2017324263 @default.
- W2017324263 hasPrimaryLocation W20173242631 @default.
- W2017324263 hasRelatedWork W1979782734 @default.
- W2017324263 hasRelatedWork W2033494853 @default.
- W2017324263 hasRelatedWork W2035148560 @default.
- W2017324263 hasRelatedWork W2044163641 @default.
- W2017324263 hasRelatedWork W2083201236 @default.
- W2017324263 hasRelatedWork W2410629246 @default.
- W2017324263 hasRelatedWork W2776185562 @default.
- W2017324263 hasRelatedWork W3085803930 @default.
- W2017324263 hasRelatedWork W4200488286 @default.
- W2017324263 hasRelatedWork W69106188 @default.
- W2017324263 hasVolume "108" @default.
- W2017324263 isParatext "false" @default.
- W2017324263 isRetracted "false" @default.
- W2017324263 magId "2017324263" @default.
- W2017324263 workType "article" @default.