First principles study of coenzyme B12. Crystal packing forces effect on axial bond lengths

Journal of Physical Chemistry B

Volumn 111, Issue 12, 2007, Pages 3251-3257

  Rovira, Carme ^a   Kozlowski, Pawel M ^b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF LOUISVILLE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COBALT COMPOUNDS; COENZYMES; CRYSTALLINE MATERIALS; CRYSTALLOGRAPHY; MOLECULAR DYNAMICS; STRUCTURAL PROPERTIES;

CAR-PARRINELLO MOLECULAR DYNAMICS (CPMD) FRAMEWORK; CRYSTAL PACKING; WATER MOLECULES;

DENSITY FUNCTIONAL THEORY;

EID: 34147151135     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0660029     Document Type: Article

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