Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023366100> ?p ?o ?g. }
Showing items 1 to 99 of
99
with 100 items per page.
- W2023366100 endingPage "5755" @default.
- W2023366100 startingPage "5751" @default.
- W2023366100 abstract "The self-consistent-charge density functional tight binding (SCC-DFTB) method is compared with other semiempirical methods (MNDO, AM1, PM3, OM1, OM2, OM3). Despite the differences in the underlying philosophy and derivation, these methods share many common features. Systematic evaluations of their performance are reported for standard test sets that are in common use. The overall accuracy of SCC-DFTB and the other methods is in the same range, with the overall tendency AM1<SCC-DFTB<OM2, but any such ranking depends on the properties and compound classes considered. SCC-DFTB is excellent for geometries and performs well for biological systems. It seems less suitable for the energetics of radicals and electronically excited states, and suffers from occasional outliers (e.g., for compounds with NO bonds). In an overall assessment, SCC-DFTB is a viable semiempirical method with specific strengths and weaknesses which may be an attractive choice especially for biomolecular applications." @default.
- W2023366100 created "2016-06-24" @default.
- W2023366100 creator A5070845400 @default.
- W2023366100 creator A5072596191 @default.
- W2023366100 creator A5073581192 @default.
- W2023366100 date "2007-03-27" @default.
- W2023366100 modified "2023-10-03" @default.
- W2023366100 title "Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective" @default.
- W2023366100 cites W1973570552 @default.
- W2023366100 cites W1977456707 @default.
- W2023366100 cites W1989968418 @default.
- W2023366100 cites W1998870918 @default.
- W2023366100 cites W2004209657 @default.
- W2023366100 cites W2006930438 @default.
- W2023366100 cites W2008320917 @default.
- W2023366100 cites W2028014186 @default.
- W2023366100 cites W2041526402 @default.
- W2023366100 cites W2043555321 @default.
- W2023366100 cites W2065096041 @default.
- W2023366100 cites W2076682068 @default.
- W2023366100 cites W2079505169 @default.
- W2023366100 cites W2094516606 @default.
- W2023366100 cites W2094779071 @default.
- W2023366100 cites W2156078154 @default.
- W2023366100 cites W2161005095 @default.
- W2023366100 doi "https://doi.org/10.1021/jp0700130" @default.
- W2023366100 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17385847" @default.
- W2023366100 hasPublicationYear "2007" @default.
- W2023366100 type Work @default.
- W2023366100 sameAs 2023366100 @default.
- W2023366100 citedByCount "153" @default.
- W2023366100 countsByYear W20233661002012 @default.
- W2023366100 countsByYear W20233661002013 @default.
- W2023366100 countsByYear W20233661002014 @default.
- W2023366100 countsByYear W20233661002015 @default.
- W2023366100 countsByYear W20233661002016 @default.
- W2023366100 countsByYear W20233661002017 @default.
- W2023366100 countsByYear W20233661002018 @default.
- W2023366100 countsByYear W20233661002019 @default.
- W2023366100 countsByYear W20233661002020 @default.
- W2023366100 countsByYear W20233661002021 @default.
- W2023366100 countsByYear W20233661002022 @default.
- W2023366100 countsByYear W20233661002023 @default.
- W2023366100 crossrefType "journal-article" @default.
- W2023366100 hasAuthorship W2023366100A5070845400 @default.
- W2023366100 hasAuthorship W2023366100A5072596191 @default.
- W2023366100 hasAuthorship W2023366100A5073581192 @default.
- W2023366100 hasConcept C12713177 @default.
- W2023366100 hasConcept C147597530 @default.
- W2023366100 hasConcept C152365726 @default.
- W2023366100 hasConcept C154945302 @default.
- W2023366100 hasConcept C159467904 @default.
- W2023366100 hasConcept C159985019 @default.
- W2023366100 hasConcept C178790620 @default.
- W2023366100 hasConcept C182063899 @default.
- W2023366100 hasConcept C185592680 @default.
- W2023366100 hasConcept C192562407 @default.
- W2023366100 hasConcept C204323151 @default.
- W2023366100 hasConcept C2778153843 @default.
- W2023366100 hasConcept C32909587 @default.
- W2023366100 hasConcept C41008148 @default.
- W2023366100 hasConcept C86025842 @default.
- W2023366100 hasConceptScore W2023366100C12713177 @default.
- W2023366100 hasConceptScore W2023366100C147597530 @default.
- W2023366100 hasConceptScore W2023366100C152365726 @default.
- W2023366100 hasConceptScore W2023366100C154945302 @default.
- W2023366100 hasConceptScore W2023366100C159467904 @default.
- W2023366100 hasConceptScore W2023366100C159985019 @default.
- W2023366100 hasConceptScore W2023366100C178790620 @default.
- W2023366100 hasConceptScore W2023366100C182063899 @default.
- W2023366100 hasConceptScore W2023366100C185592680 @default.
- W2023366100 hasConceptScore W2023366100C192562407 @default.
- W2023366100 hasConceptScore W2023366100C204323151 @default.
- W2023366100 hasConceptScore W2023366100C2778153843 @default.
- W2023366100 hasConceptScore W2023366100C32909587 @default.
- W2023366100 hasConceptScore W2023366100C41008148 @default.
- W2023366100 hasConceptScore W2023366100C86025842 @default.
- W2023366100 hasIssue "26" @default.
- W2023366100 hasLocation W20233661001 @default.
- W2023366100 hasLocation W20233661002 @default.
- W2023366100 hasOpenAccess W2023366100 @default.
- W2023366100 hasPrimaryLocation W20233661001 @default.
- W2023366100 hasRelatedWork W1912912730 @default.
- W2023366100 hasRelatedWork W1979689845 @default.
- W2023366100 hasRelatedWork W1994111383 @default.
- W2023366100 hasRelatedWork W2016039153 @default.
- W2023366100 hasRelatedWork W2018369371 @default.
- W2023366100 hasRelatedWork W2041628632 @default.
- W2023366100 hasRelatedWork W2098539139 @default.
- W2023366100 hasRelatedWork W2150747155 @default.
- W2023366100 hasRelatedWork W2588292212 @default.
- W2023366100 hasRelatedWork W2950751563 @default.
- W2023366100 hasVolume "111" @default.
- W2023366100 isParatext "false" @default.
- W2023366100 isRetracted "false" @default.
- W2023366100 magId "2023366100" @default.
- W2023366100 workType "article" @default.