Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches

Journal of Physical Chemistry A

Volumn 111, Issue 20, 2007, Pages 4199-4210

  Aidas, Kestutis ^a   Møgelhøj, Andreas ^a   Kjær, Hanna ^a   Nielsen, Christian B ^a,e   Mikkelsen, Kurt V ^a   Ruud, Kenneth ^b   Christiansen, Ove ^c   Kongsted, Jacob ^d  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF TROMSØ   (Norway)

^c AARHUS UNIVERSITY   (Denmark)

^d LUND UNIVERSITY   (Sweden)

^e EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMOPHORES; DENSITY FUNCTIONAL THEORY; MOLECULAR MECHANICS; NUCLEAR MAGNETIC RESONANCE; SOLVENTS;

CARBONYL CHROMOPHORE; ISOTROPIC SHIELDING CONSTANTS;

CONTINUUM MECHANICS;

EID: 84962432238     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp068693e     Document Type: Article

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