Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites

ChemPhysChem

Volumn 12, Issue 17, 2011, Pages 3307-3319

  Vogiatzis, Konstantinos D ^a   Klopper, Wim ^a,b   Mavrandonakis, Andreas ^a,c   Fink, Karin ^b  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c JACOBS UNIVERSITY BREMEN   (Germany)

Author keywords

broken symmetry approach; computational chemistry; density functional calculations; magnetic exchange coupling; paddlewheel structures

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; EXCHANGE COUPLING; HYDROGEN BONDS; LARGE SCALE SYSTEMS; MAGNETISM; METAL COMPLEXES; ORGANOMETALLICS; PERTURBATION TECHNIQUES; SALINITY MEASUREMENT; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

BROKEN-SYMMETRY APPROACH; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD METHODS; GENERALIZED GRADIENT APPROXIMATIONS; MAGNETIC EXCHANGE COUPLING; METALORGANIC FRAMEWORKS (MOFS); PADDLE WHEELS; SECOND ORDER PERTURBATION THEORY; SECONDARY BUILDING UNITS;

DENSITY FUNCTIONAL THEORY;

EID: 82955169651     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100559     Document Type: Article

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