Further insights into the environmental effects on the computed hyperfine coupling constants of nitroxides in aqueous solution

Journal of Physical Chemistry B

Volumn 113, Issue 45, 2009, Pages 15047-15056

  Houriez, Céline ^a,b   Ferré, Nicolas ^a   Siri, Didier ^a   Masella, Michel ^c  

^a UMR 6264   (France)

^b UNIVERSITÉ PARIS SUD   (France)

^c Institute Frederic Joliot   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ISOMERS; MAGNETIC FIELD EFFECTS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NITROGEN OXIDES;

AQUEOUS SOLUTIONS; CAR-PARRINELLO MOLECULAR DYNAMICS; CLASSICAL MOLECULAR DYNAMICS; ENVIRONMENTAL EFFECTS; FIRST HYDRATION SHELL; HYPERFINE COUPLING CONSTANTS; NITROGEN ATOM; NITROGEN HYPERFINE COUPLING; NITROXIDE RADICALS; NITROXIDES; OUT-OF-PLANE DISPLACEMENT; POLARIZABLE FORCE FIELD; SOLVENT CONTRIBUTION; SOLVENT EFFECTS; SOLVENT SHIFT; SOLVENT STRUCTURES;

SOLVENTS;

EID: 84962426598     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906828v     Document Type: Article

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