Hydration of lanthanide chloride salts: A quantum chemical and classical molecular dynamics simulation study

Journal of Physical Chemistry B

Volumn 114, Issue 47, 2010, Pages 15590-15597

  Beuchat, Cesar ^a   Hagberg, Daniel ^a   Spezia, Riccardo ^b   Gagliardi, Laura ^c  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^c University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; COMPUTER SIMULATION; CONCENTRATION (PROCESS); ERBIUM; GADOLINIUM; MOLECULAR MECHANICS; POSITIVE IONS; QUANTUM CHEMISTRY; SALTS; SOLVATION;

CHLORIDE SALTS; CLASSICAL MOLECULAR DYNAMICS; COORDINATION NUMBER; COUNTERIONS; LANTHANIDES; LOW CONCENTRATIONS; QUANTUM CHEMICAL; SOLVATION SHELL; STRUCTURE AND DYNAMICS; WATER MOLECULE;

MOLECULAR DYNAMICS;

EID: 78649511865     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp105590h     Document Type: Article

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