Matches in SemOpenAlex for { <https://semopenalex.org/work/W1979451521> ?p ?o ?g. }
Showing items 1 to 92 of
92
with 100 items per page.
- W1979451521 endingPage "401" @default.
- W1979451521 startingPage "398" @default.
- W1979451521 abstract "The hydrogen bonding patterns in the adenine–thymine (A–T) and guanine–cytosine (G–C) base pairs for B-DNA has been studied using the density functional theory. The H-bond for the crystal geometry is found to differ considerably from the geometry optimized structures for the free base pairs with larger deviation for the G–C pair compared to the A–T pair. Furthermore, the H-bonding patterns are found to be highly non-local and co-operative. For the N···HN bond in the G–C pair, the proton hops in between two symmetric double-well potentials localized on the donor and the acceptor, due to cancellation of the local polarizations of the top and down NH···O and O···HN bonds, respectively. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap (HOMO–LUMO gap) for the free bases decreases with increase in the strength of the H-bonds in between the base pairs with larger decrease for the G–C pair. The adiabatic electron affinity (AEA) for the free bases which are found to be all negative become positive on the formation of the H-bonds and more so for the G–C pair." @default.
- W1979451521 created "2016-06-24" @default.
- W1979451521 creator A5059196962 @default.
- W1979451521 creator A5068360992 @default.
- W1979451521 creator A5086525705 @default.
- W1979451521 date "2005-11-01" @default.
- W1979451521 modified "2023-09-29" @default.
- W1979451521 title "Structure and electronic properties of the Watson–Crick base pairs: Role of hydrogen bonding" @default.
- W1979451521 cites W1905162219 @default.
- W1979451521 cites W1968506772 @default.
- W1979451521 cites W1998920258 @default.
- W1979451521 cites W2010790627 @default.
- W1979451521 cites W2018433273 @default.
- W1979451521 cites W2022938478 @default.
- W1979451521 cites W2030092313 @default.
- W1979451521 cites W2044285778 @default.
- W1979451521 cites W2072964728 @default.
- W1979451521 cites W2080461436 @default.
- W1979451521 cites W2080496252 @default.
- W1979451521 cites W2080669623 @default.
- W1979451521 cites W2084315600 @default.
- W1979451521 cites W2102322625 @default.
- W1979451521 cites W2126466006 @default.
- W1979451521 doi "https://doi.org/10.1016/j.synthmet.2005.09.022" @default.
- W1979451521 hasPublicationYear "2005" @default.
- W1979451521 type Work @default.
- W1979451521 sameAs 1979451521 @default.
- W1979451521 citedByCount "23" @default.
- W1979451521 countsByYear W19794515212012 @default.
- W1979451521 countsByYear W19794515212013 @default.
- W1979451521 countsByYear W19794515212014 @default.
- W1979451521 countsByYear W19794515212016 @default.
- W1979451521 countsByYear W19794515212019 @default.
- W1979451521 countsByYear W19794515212021 @default.
- W1979451521 countsByYear W19794515212022 @default.
- W1979451521 crossrefType "journal-article" @default.
- W1979451521 hasAuthorship W1979451521A5059196962 @default.
- W1979451521 hasAuthorship W1979451521A5068360992 @default.
- W1979451521 hasAuthorship W1979451521A5086525705 @default.
- W1979451521 hasConcept C112887158 @default.
- W1979451521 hasConcept C121332964 @default.
- W1979451521 hasConcept C139358910 @default.
- W1979451521 hasConcept C14158195 @default.
- W1979451521 hasConcept C178790620 @default.
- W1979451521 hasConcept C185581394 @default.
- W1979451521 hasConcept C185592680 @default.
- W1979451521 hasConcept C26873012 @default.
- W1979451521 hasConcept C2776858809 @default.
- W1979451521 hasConcept C2779892579 @default.
- W1979451521 hasConcept C32909587 @default.
- W1979451521 hasConcept C552990157 @default.
- W1979451521 hasConcept C55493867 @default.
- W1979451521 hasConcept C71240020 @default.
- W1979451521 hasConcept C8010536 @default.
- W1979451521 hasConcept C84403525 @default.
- W1979451521 hasConceptScore W1979451521C112887158 @default.
- W1979451521 hasConceptScore W1979451521C121332964 @default.
- W1979451521 hasConceptScore W1979451521C139358910 @default.
- W1979451521 hasConceptScore W1979451521C14158195 @default.
- W1979451521 hasConceptScore W1979451521C178790620 @default.
- W1979451521 hasConceptScore W1979451521C185581394 @default.
- W1979451521 hasConceptScore W1979451521C185592680 @default.
- W1979451521 hasConceptScore W1979451521C26873012 @default.
- W1979451521 hasConceptScore W1979451521C2776858809 @default.
- W1979451521 hasConceptScore W1979451521C2779892579 @default.
- W1979451521 hasConceptScore W1979451521C32909587 @default.
- W1979451521 hasConceptScore W1979451521C552990157 @default.
- W1979451521 hasConceptScore W1979451521C55493867 @default.
- W1979451521 hasConceptScore W1979451521C71240020 @default.
- W1979451521 hasConceptScore W1979451521C8010536 @default.
- W1979451521 hasConceptScore W1979451521C84403525 @default.
- W1979451521 hasIssue "2" @default.
- W1979451521 hasLocation W19794515211 @default.
- W1979451521 hasOpenAccess W1979451521 @default.
- W1979451521 hasPrimaryLocation W19794515211 @default.
- W1979451521 hasRelatedWork W1979451521 @default.
- W1979451521 hasRelatedWork W1991395221 @default.
- W1979451521 hasRelatedWork W2014824944 @default.
- W1979451521 hasRelatedWork W2067035753 @default.
- W1979451521 hasRelatedWork W2083526763 @default.
- W1979451521 hasRelatedWork W2149148562 @default.
- W1979451521 hasRelatedWork W2503271824 @default.
- W1979451521 hasRelatedWork W2795416191 @default.
- W1979451521 hasRelatedWork W284422543 @default.
- W1979451521 hasRelatedWork W3042377083 @default.
- W1979451521 hasVolume "155" @default.
- W1979451521 isParatext "false" @default.
- W1979451521 isRetracted "false" @default.
- W1979451521 magId "1979451521" @default.
- W1979451521 workType "article" @default.