Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study

Journal of the American Chemical Society

Volumn 128, Issue 19, 2006, Pages 6357-6368

  Bühl, Michael ^a   Kabrede, Hendrik ^a   Diss, Romain ^b   Wipff, Georges ^b  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b UMR 7509 du CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; FREE ENERGY; HYDRATION; OPTIMIZATION; ORGANIC COMPOUNDS; SOLUTIONS; SOLVENT EXTRACTION;

CONJUNCTION; GAS PHASE; LIGANDS; TETRAMETHYLMALONAMIDE (TMMA);

MOLECULAR DYNAMICS;

AMIDE; CHELATING AGENT; COORDINATION COMPOUND; LIGAND; NITRATE; TETRAMETHYLMALONAMIDE; UNCLASSIFIED DRUG; URANIUM DERIVATIVE; WATER;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL BINDING; COMPLEX FORMATION; ENERGY; GAS; GEOMETRY; HYDRATION; MOLECULAR DYNAMICS; SOLVATION; THERMODYNAMICS;

EID: 33646570580     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja057301z     Document Type: Article

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