Mössbauer quadrupole splittings and electronic structure in heme proteins and model systems: A density functional theory investigation

Journal of the American Chemical Society

Volumn 124, Issue 46, 2002, Pages 13921-13930

  Zhang, Yong ^a   Mao, Junhong ^a   Godbout, Nathalie ^a   Oldfield, Eric ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SPLITTINGS;

ELECTRIC FIELDS; ELECTRONIC STRUCTURE; IRON COMPOUNDS; PARAMAGNETISM; PORPHYRINS; PROBABILITY DENSITY FUNCTION;

PROTEINS;

DEOXYHEMOGLOBIN; HEMOPROTEIN; HYDROGEN; IRON; IRON DERIVATIVE; METALLOPROTEIN; METMYOGLOBIN; MYOGLOBIN; NITRIC OXIDE; PORPHYRIN DERIVATIVE;

ACCELERATION; ARTICLE; ATOM; CALCULATION; DENSITY; ELECTRIC FIELD; ELECTRON; MODEL; MOSSBAUER SPECTROSCOPY; PREDICTION; PROTEIN STRUCTURE; STRUCTURE ANALYSIS; THEORY;

HEMEPROTEINS; IRON ISOTOPES; MODELS, CHEMICAL; MODELS, MOLECULAR; SPECTROSCOPY, MOSSBAUER;

EID: 0037146085     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja020298o     Document Type: Article

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