Matches in SemOpenAlex for { <https://semopenalex.org/work/W2460114823> ?p ?o ?g. }
- W2460114823 endingPage "30" @default.
- W2460114823 startingPage "24" @default.
- W2460114823 abstract "MP2 and density functional theory calculations have been carried out on β-d-neocarrabiose and its monohydrate in order to determine the conformational preferences of these molecules in the gas phase and in solvent. Relaxed iso-energetic maps were first obtained using B3LYP/6-31G(d). Then, the lower energy conformers were further fully optimized using B3LYP, B3PW91 and MP2 methods. Overall, it was demonstrated that a lower energy conformer corresponding to the couple of dihedral angles (Φ, Ψ) = (69°, −117°) is detected either in the gas phase or in solvent provided that full optimizations are performed on the conformers corresponding to the minima detected from the iso-energetic maps." @default.
- W2460114823 created "2016-07-22" @default.
- W2460114823 creator A5061057154 @default.
- W2460114823 creator A5065529248 @default.
- W2460114823 creator A5080027643 @default.
- W2460114823 creator A5090416900 @default.
- W2460114823 date "2016-09-01" @default.
- W2460114823 modified "2023-10-02" @default.
- W2460114823 title "MP2 and DFT studies of β-d-neocarrabiose and β-d-neocarrabiose monohydrate" @default.
- W2460114823 cites W1964164700 @default.
- W2460114823 cites W1968488748 @default.
- W2460114823 cites W1970665851 @default.
- W2460114823 cites W1971873059 @default.
- W2460114823 cites W1972669470 @default.
- W2460114823 cites W1981260070 @default.
- W2460114823 cites W1982356005 @default.
- W2460114823 cites W1984726878 @default.
- W2460114823 cites W1990326368 @default.
- W2460114823 cites W1997151511 @default.
- W2460114823 cites W2000863216 @default.
- W2460114823 cites W2003584427 @default.
- W2460114823 cites W2005177859 @default.
- W2460114823 cites W2008042349 @default.
- W2460114823 cites W2012748696 @default.
- W2460114823 cites W2013253499 @default.
- W2460114823 cites W2016434549 @default.
- W2460114823 cites W2019413683 @default.
- W2460114823 cites W2021626180 @default.
- W2460114823 cites W2023166289 @default.
- W2460114823 cites W2033641463 @default.
- W2460114823 cites W2046076569 @default.
- W2460114823 cites W2051707493 @default.
- W2460114823 cites W2055288070 @default.
- W2460114823 cites W2058805983 @default.
- W2460114823 cites W2060778566 @default.
- W2460114823 cites W2060875995 @default.
- W2460114823 cites W2065727107 @default.
- W2460114823 cites W2070385041 @default.
- W2460114823 cites W2076276668 @default.
- W2460114823 cites W2077541768 @default.
- W2460114823 cites W2078723048 @default.
- W2460114823 cites W2081753666 @default.
- W2460114823 cites W2084515899 @default.
- W2460114823 cites W2084747943 @default.
- W2460114823 cites W2089340001 @default.
- W2460114823 cites W2095119359 @default.
- W2460114823 cites W2095344208 @default.
- W2460114823 cites W2118691572 @default.
- W2460114823 cites W2121939052 @default.
- W2460114823 cites W2142906535 @default.
- W2460114823 cites W2148933758 @default.
- W2460114823 cites W2148941593 @default.
- W2460114823 cites W2159355156 @default.
- W2460114823 cites W2164693214 @default.
- W2460114823 cites W2326203395 @default.
- W2460114823 cites W2952554548 @default.
- W2460114823 cites W4235645429 @default.
- W2460114823 doi "https://doi.org/10.1016/j.comptc.2016.07.009" @default.
- W2460114823 hasPublicationYear "2016" @default.
- W2460114823 type Work @default.
- W2460114823 sameAs 2460114823 @default.
- W2460114823 citedByCount "7" @default.
- W2460114823 countsByYear W24601148232017 @default.
- W2460114823 countsByYear W24601148232018 @default.
- W2460114823 countsByYear W24601148232021 @default.
- W2460114823 countsByYear W24601148232022 @default.
- W2460114823 countsByYear W24601148232023 @default.
- W2460114823 crossrefType "journal-article" @default.
- W2460114823 hasAuthorship W2460114823A5061057154 @default.
- W2460114823 hasAuthorship W2460114823A5065529248 @default.
- W2460114823 hasAuthorship W2460114823A5080027643 @default.
- W2460114823 hasAuthorship W2460114823A5090416900 @default.
- W2460114823 hasConcept C112887158 @default.
- W2460114823 hasConcept C134306372 @default.
- W2460114823 hasConcept C147597530 @default.
- W2460114823 hasConcept C147789679 @default.
- W2460114823 hasConcept C152365726 @default.
- W2460114823 hasConcept C178790620 @default.
- W2460114823 hasConcept C185592680 @default.
- W2460114823 hasConcept C186633575 @default.
- W2460114823 hasConcept C18705241 @default.
- W2460114823 hasConcept C2780471494 @default.
- W2460114823 hasConcept C3020013744 @default.
- W2460114823 hasConcept C32909587 @default.
- W2460114823 hasConcept C33923547 @default.
- W2460114823 hasConcept C44280652 @default.
- W2460114823 hasConcept C8010536 @default.
- W2460114823 hasConcept C89025888 @default.
- W2460114823 hasConceptScore W2460114823C112887158 @default.
- W2460114823 hasConceptScore W2460114823C134306372 @default.
- W2460114823 hasConceptScore W2460114823C147597530 @default.
- W2460114823 hasConceptScore W2460114823C147789679 @default.
- W2460114823 hasConceptScore W2460114823C152365726 @default.
- W2460114823 hasConceptScore W2460114823C178790620 @default.
- W2460114823 hasConceptScore W2460114823C185592680 @default.
- W2460114823 hasConceptScore W2460114823C186633575 @default.
- W2460114823 hasConceptScore W2460114823C18705241 @default.
- W2460114823 hasConceptScore W2460114823C2780471494 @default.