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Volumn 121, Issue 18, 1999, Pages 4468-4477

A hybrid density functional theory/molecular mechanics study of nickel- iron hydrogenase: Investigation of the active site redox states

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGENASE; NICKEL IRON HYDROGENASE; UNCLASSIFIED DRUG;

EID: 0033549110     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja983971b     Document Type: Article
Times cited : (134)

References (61)
  • 10
    • 0003396304 scopus 로고    scopus 로고
    • Schleyer, P. v. R., Schaefer, H. F., III, Schreiner, P. R., Eds; John Wiley & Sons: Chichester
    • Amara, P.; Field, M. J. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Schaefer, H. F., III, Schreiner, P. R., Eds; John Wiley & Sons: Chichester, 1998; pp 1-7.
    • (1998) The Encyclopedia of Computational Chemistry , pp. 1-7
    • Amara, P.1    Field, M.J.2
  • 13
    • 0028860346 scopus 로고
    • Volbeda, A.; Charon, M. H.; Piras, C.; Hatchikian, E. C.; Frey, M.; Fontecilla-Camps, J. C. Nature 1995, 373, 580-7. Cammack, R. Nature 1995, 373, 556-7.
    • (1995) Nature , vol.373 , pp. 556-557
    • Cammack, R.1
  • 26
    • 0344501634 scopus 로고    scopus 로고
    • note
    • The formalism that labels the different redox states as Ni-A, Ni-SI, Ni-C, Ni-R etc. will be employed here. This notation was initially used in EPR studies and later adopted in IR studies as well.
  • 55
    • 0003990718 scopus 로고
    • Cambridge with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer
    • The Cambridge Analytic Derivatives Package Issue 6, Cambridge 1995. A suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer.
    • (1995) The Cambridge Analytic Derivatives Package Issue , vol.6
    • Amos, R.D.1
  • 61
    • 0344070430 scopus 로고    scopus 로고
    • note
    • If the total spin S is located on one atom then the spin population of that atom should be twice the value of S (typically around 70% of that value).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.