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Volumn 107, Issue 42, 2003, Pages 8923-8931

Theoretical study of the pH-dependent photophysics of Ni,N6-ethenoadenine and N3,N4-ethenocytosine

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATION INTERACTION SINGLES; ELECTRONIC EXCITATION; EMISSION GAS-PHASE SPECTRA; ETHENOADENINE; ETHENOCYTOSINE; PHOTOPHYSICS;

EID: 0242573646     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0340515     Document Type: Article
Times cited : (11)

References (59)
  • 16
    • 0242517795 scopus 로고    scopus 로고
    • note
    • 9.
  • 37
    • 0242517794 scopus 로고    scopus 로고
    • note
    • We performed test calculations on supermolecules of solute and water molecules to assess the quality of the augmented CHARMM 28b2 force field. The minimum energy distances between 1a and individual water molecules were computed at the HF level (ground state) and CIS level (excited state) and compared with interaction distances obtained using CHARMM with the ground and excited-state partial atomic charges. The average difference between the ab initio and CHARMM interaction distances was 0.01 Å. We found that this had a small effect on the electronic transitions (0.002 eV) and was similar for excitation and emission spectra.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.