Matches in SemOpenAlex for { <https://semopenalex.org/work/W2048073764> ?p ?o ?g. }
Showing items 1 to 68 of
68
with 100 items per page.
- W2048073764 endingPage "126" @default.
- W2048073764 startingPage "117" @default.
- W2048073764 abstract "2-Pyrrolidinone is a model compound for peptides, proteins and antibiotics. We performed full geometry optimizations for –CN, –NH 2 , –CH 3 and –C(CH 3 ) 3 derivatives of 2-pyrrolidinone and their cyclic and open dimer structures at the HF/6-31G** and B3LYP/6-31G** levels in the gas phase and in water. Additionally, single-point MP2/6-31G** calculations were performed on the HF/6-31G** optimized geometries. The influence of the solvent was examined using the self-consistent reaction field calculations. The effect of the attached groups on the structural properties and the dimerization processes of the 2-pyrrolidinone were discussed." @default.
- W2048073764 created "2016-06-24" @default.
- W2048073764 creator A5024766462 @default.
- W2048073764 creator A5052712315 @default.
- W2048073764 date "2004-10-01" @default.
- W2048073764 modified "2023-10-04" @default.
- W2048073764 title "A computational study on the self-association of –CN, –NH2, –CH3 and –C(CH3)3 derivatives of 2-pyrrolidinone" @default.
- W2048073764 cites W1503916045 @default.
- W2048073764 cites W1588533144 @default.
- W2048073764 cites W1997712276 @default.
- W2048073764 cites W2009181226 @default.
- W2048073764 cites W2023271753 @default.
- W2048073764 cites W2025037614 @default.
- W2048073764 cites W2032954423 @default.
- W2048073764 cites W2033226537 @default.
- W2048073764 cites W2036273182 @default.
- W2048073764 cites W2045111489 @default.
- W2048073764 cites W2053381734 @default.
- W2048073764 cites W2063933113 @default.
- W2048073764 cites W2068520613 @default.
- W2048073764 cites W2090053708 @default.
- W2048073764 cites W2143981217 @default.
- W2048073764 cites W2326203395 @default.
- W2048073764 doi "https://doi.org/10.1016/j.theochem.2004.05.028" @default.
- W2048073764 hasPublicationYear "2004" @default.
- W2048073764 type Work @default.
- W2048073764 sameAs 2048073764 @default.
- W2048073764 citedByCount "0" @default.
- W2048073764 crossrefType "journal-article" @default.
- W2048073764 hasAuthorship W2048073764A5024766462 @default.
- W2048073764 hasAuthorship W2048073764A5052712315 @default.
- W2048073764 hasConcept C132439834 @default.
- W2048073764 hasConcept C147597530 @default.
- W2048073764 hasConcept C147789679 @default.
- W2048073764 hasConcept C178790620 @default.
- W2048073764 hasConcept C185592680 @default.
- W2048073764 hasConcept C2779546866 @default.
- W2048073764 hasConcept C2780471494 @default.
- W2048073764 hasConcept C3020013744 @default.
- W2048073764 hasConceptScore W2048073764C132439834 @default.
- W2048073764 hasConceptScore W2048073764C147597530 @default.
- W2048073764 hasConceptScore W2048073764C147789679 @default.
- W2048073764 hasConceptScore W2048073764C178790620 @default.
- W2048073764 hasConceptScore W2048073764C185592680 @default.
- W2048073764 hasConceptScore W2048073764C2779546866 @default.
- W2048073764 hasConceptScore W2048073764C2780471494 @default.
- W2048073764 hasConceptScore W2048073764C3020013744 @default.
- W2048073764 hasIssue "1-3" @default.
- W2048073764 hasLocation W20480737641 @default.
- W2048073764 hasOpenAccess W2048073764 @default.
- W2048073764 hasPrimaryLocation W20480737641 @default.
- W2048073764 hasRelatedWork W1994234364 @default.
- W2048073764 hasRelatedWork W2016926634 @default.
- W2048073764 hasRelatedWork W2018008996 @default.
- W2048073764 hasRelatedWork W2032903525 @default.
- W2048073764 hasRelatedWork W2036417085 @default.
- W2048073764 hasRelatedWork W2048073764 @default.
- W2048073764 hasRelatedWork W2090658058 @default.
- W2048073764 hasRelatedWork W2100913256 @default.
- W2048073764 hasRelatedWork W2408127450 @default.
- W2048073764 hasRelatedWork W3042313945 @default.
- W2048073764 hasVolume "685" @default.
- W2048073764 isParatext "false" @default.
- W2048073764 isRetracted "false" @default.
- W2048073764 magId "2048073764" @default.
- W2048073764 workType "article" @default.