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Volumn 19, Issue 15, 2007, Pages 1992-1995

Competitive hydrogen bonding in π-stacked oligomers

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; HYDROGEN BONDS; NANOSTRUCTURES; PHYSICAL PROPERTIES; PROBABILITY;

EID: 34547802834     PISSN: 09359648     EISSN: None     Source Type: Journal    
DOI: 10.1002/adma.200602099     Document Type: Article
Times cited : (23)

References (30)
  • 18
    • 34547815771 scopus 로고    scopus 로고
    • This functional uses a Vosko-Wilk-Nusair potential for correlation, and in contrast to LDA, it uses exact Hartree-Fock for exchange instead of the Slater exchange used in LDA
    • This functional uses a Vosko-Wilk-Nusair potential for correlation, and in contrast to LDA, it uses exact Hartree-Fock for exchange (instead of the Slater exchange used in LDA).
  • 25
    • 34547784159 scopus 로고    scopus 로고
    • The DFT calculated values for twisting angle (32°-36°) and helical angle (54°-56°) are also in very good agreement with the reported experimental values [11] of (37°-45°) and (60°), respectively.
    • The DFT calculated values for twisting angle (32°-36°) and helical angle (54°-56°) are also in very good agreement with the reported experimental values [11] of (37°-45°) and (60°), respectively.
  • 27
    • 17644366148 scopus 로고    scopus 로고
    • VWN functionals overestimate the band-gap value mostly because of the use of Hartree-Fock exchange; this is a well-known pitfall of the Hartree-Fock method. A more systematic comparison of B3LYP and PBE functionals has been performed on nucleotide base stacks: Z. S. Szekeres, F. Bogàr, J. Ladik, Int. J. Quant. Chem. 2005, 102, 422
    • VWN functionals overestimate the band-gap value mostly because of the use of Hartree-Fock exchange; this is a well-known pitfall of the Hartree-Fock method. A more systematic comparison of B3LYP and PBE functionals has been performed on nucleotide base stacks: Z. S. Szekeres, F. Bogàr, J. Ladik, Int. J. Quant. Chem. 2005, 102, 422.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.