GGA + U modeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules

Chemical Physics

Volumn 343, Issue 1, 2008, Pages 47-60

  Panchmatia, Pooja M ^a   Sanyal, Biplab ^a   Oppeneer, Peter M ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Ab initio DFT modeling; Fe porphine; Fe porphyrin; GGA + U

Indexed keywords

EID: 37849008153     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.10.030     Document Type: Article

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