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Volumn 11, Issue 8, 2008, Pages 790-804

Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity?

Author keywords

NiFe hydrogenases; Density functional theory; Two state reactivity

Indexed keywords


EID: 47949108165     PISSN: 16310748     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.crci.2008.04.005     Document Type: Article
Times cited : (40)

References (49)
  • 37
    • 47949107911 scopus 로고    scopus 로고
    • J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, second ed., Gaussian, Inc., Pittsburgh, PA, 1996, p. 110. The 6-31G(d′) basis set has the d- polarization functions for C, N, O, and F taken from the 6-311 G basis set, instead of the original arbitrarily assigned value of 0.8 used in the 6-31G(d) basis set.
    • J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, second ed., Gaussian, Inc., Pittsburgh, PA, 1996, p. 110. The 6-31G(d′) basis set has the d- polarization functions for C, N, O, and F taken from the 6-311 G basis set, instead of the original arbitrarily assigned value of 0.8 used in the 6-31G(d) basis set.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.