Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method

Chemical Physics Letters

Volumn 456, Issue 1-3, 2008, Pages 76-79

  Saito, T ^a   Kitagawa, Y ^a   Shoji, M ^a   Nakanishi, Y ^a   Ito, M ^a   Kawakami, T ^a   Okumura, M ^a   Yamaguchi, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; MOLECULAR STRUCTURE; REACTION KINETICS;

GEOMETRY OPTIMIZATION; OXYHEMOCYANIN;

PROTEINS;

EID: 41749103547     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.02.107     Document Type: Article

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