Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexes

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8902-8912

  Schoendorff, George ^a   De Jong, Wibe A ^b   Gordon, Mark S ^a   Windus, Theresa L ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZONITRILES; COMPUTATIONAL STUDIES; COORDINATION SPHERE; DICATIONIC COMPLEXES; DICATIONS; ENERGETIC DIFFERENCES; GASPHASE; MONOCATIONS; PROPIONITRILE; RELATIVISTIC EFFECTIVE CORE POTENTIALS; SCALAR-RELATIVISTIC EFFECTS; URANYL COMPLEXES; WATER LIGANDS;

ACETONITRILE; CYANIDES; DENSITY FUNCTIONAL THEORY; GASES; SPHERES; URANIUM; URANIUM ALLOYS;

LIGANDS;

LIGAND; NITRILE; ORGANOMETALLIC COMPOUND; URANIUM; WATER;

ARTICLE; CHEMISTRY; GAS; MOLECULAR DYNAMICS;

GASES; LIGANDS; MOLECULAR DYNAMICS SIMULATION; NITRILES; ORGANOMETALLIC COMPOUNDS; URANIUM; WATER;

EID: 77955885388     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp103227x     Document Type: Article

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