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Volumn 121, Issue 25, 1999, Pages 6074-6075

Saddle distortions of ferryl-porphyrin models for peroxidase compound I: A density functional study

Author keywords

[No Author keywords available]

Indexed keywords

METAL; PEROXIDASE; PORPHYRIN;

EID: 0033618077     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja983459q     Document Type: Article
Times cited : (42)

References (29)
  • 24
    • 0345628665 scopus 로고    scopus 로고
    • note
    • -6. Geometry optimization convergence levels were 0.0001 hartrees for the energy, 0.001 for gradients, 0.005 Å for bond lengths, and 0.2° for angles. Total binding energies were computed post-SCF using the Becke's 1988 exchange and Perdew's 1986 correlation functionals.
  • 27
    • 0031276121 scopus 로고    scopus 로고
    • Rovira, C.; Kune, K.; Hutter, J.; Ballone, P.; Parinello, M. J. Phys. Chem. 1997, 101, 8914-8925; Frausto da Silva, J. J. R.; Williams, R. J. P. The Biological Chemistry of the Elements: The Inorganic Chemistry of Life; Clarendon Press: Oxford, UK, 1991.
    • (1997) J. Phys. Chem. , vol.101 , pp. 8914-8925
    • Rovira, C.1    Kune, K.2    Hutter, J.3    Ballone, P.4    Parinello, M.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.