Structure and stability of aquotetrafluorouranyl(vi) in the solid state - Density functional study of [uo2f4(h2o)] [nme4]2·2h2o1,2

Canadian Journal of Chemistry

Volumn 87, Issue 7, 2009, Pages 818-823

  Bühl, Michael ^a  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

Author keywords

Counterion effects; Density functional computations; Molecular dynamics; Simulations; Uranyl complexes

Indexed keywords

AQUEOUS SOLUTIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COORDINATED WATER; COORDINATION NUMBER; COUNTERION EFFECTS; COUNTERIONS; DENSITY FUNCTIONAL COMPUTATIONS; DENSITY-FUNCTIONAL STUDY; PERIODIC DENSITY; SIMULATIONS; URANYL COMPLEXES;

DENSITY FUNCTIONAL THEORY; LIGANDS; MOLECULAR DYNAMICS; URANIUM; URANIUM ALLOYS;

X RAY CRYSTALLOGRAPHY;

EID: 68349087009     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V08-182     Document Type: Article

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