Magnetic interactions in the catalyst used by nature to split water: A DFT + U multiscale study on the Mn4CaO5 core in photosystem II

New Journal of Physics

Volumn 16, Issue , 2014, Pages

  Bovi, Daniele ^a   Narzi, Daniele ^a   Guidoni, Leonardo ^a,b  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ANTIFERROMAGNETIC COUPLING; MAGNETIC COUPLING CONSTANTS; MAGNETIC INTERACTIONS; MEMBRANE PROTEIN COMPLEX; OXYGEN-EVOLVING COMPLEXES; PHOTOSYNTHETIC ORGANISMS; QUANTUM MECHANICS/MOLECULAR MECHANICS;

BIOLOGICAL MEMBRANES; BIOMIMETICS; CATALYSTS; CATALYTIC OXIDATION; DESIGN FOR TESTABILITY; MANGANESE; MOLECULAR DYNAMICS; MOLECULAR MODELING; SYNTHETIC METALS;

MANGANESE REMOVAL (WATER TREATMENT);

EID: 84892707899     PISSN: 13672630     EISSN: None     Source Type: Journal    
DOI: 10.1088/1367-2630/16/1/015020     Document Type: Article

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