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Volumn 249, Issue 15-16 SPEC. ISS., 2005, Pages 1620-1640

DFT investigations of models related to the active site of [NiFe] and [Fe] hydrogenases

Author keywords

Bioinorganic chemistry; Hydrogen activation; Iron; Nickel; Transition metal ions

Indexed keywords


EID: 23644437690     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2004.12.007     Document Type: Review
Times cited : (126)

References (138)
  • 62
    • 23644434272 scopus 로고    scopus 로고
    • note
    • The term "spin contamination" refers to the computed value that in the unrestricted formalism is always larger than the expectation value of a pure spin state S(S+1). This is due to the non orthogonality of the α and β spin orbitals that causes, differently from the restricted formalism, the wavefunction not to be an eigenfuction of the operator. It should be mentioned that the physical meaning of the "spin contamination" in the DFT calculations is still a matter of debate.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.