Simulation of59Co NMR chemical shifts in aqueous solution

Chemistry - A European Journal

Volumn 12, Issue 2, 2005, Pages 477-488

  Bühl, Michael ^a   Grigoleit, Sonja ^a   Kabrede, Hendrik ^a   Mauschick, Frank T ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Density functional calculations; Molecular dynamics; NMR spectroscopy; Solvation effects; Transition metals

Indexed keywords

MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; PERTURBATION TECHNIQUES; QUANTUM THEORY; SOLUTIONS; TRANSITION METALS; WATER;

DENSITY FUNCTIONAL CALCULUS; METAL-HGBOND CONTRACTIONS; SIMULATED SOLVENTS; SOLVATION EFFECTS;

COBALT COMPOUNDS;

EID: 29544437682     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200500285     Document Type: Article

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