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Volumn 116, Issue 14, 2002, Pages 6253-6270

Density functional theory of spin-coupled models for diiron-oxo proteins: Effects of oxo and hydroxo bridging on geometry, electronic structure, and magnetism

(2) Rodriguez, Jorge H a McCusker, James K a

a UNIVERSITY OF CALIFORNIA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; COMPOSITION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; GROUND STATE; HAMILTONIANS; MAGNETIC PROPERTIES; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

DIIRONOXO PROTEIN; HEISENBERG HAMILTONIAN; KOHN-SHAM DENSITY FUNCTIONAL THEORY; SPIN DENSITY;

PROTEINS;

EID: 0037041688 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1461363 Document Type: Article

Times cited : (53)

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