Nuclear magnetic resonance chemical shifts and quadrupole couplings for different hydrogen-bonding cases occurring in liquid water: A computational study

Journal of Physical Chemistry A

Volumn 111, Issue 1, 2007, Pages 182-192

  Pennanen, Teemu S ^a   Lantto, Perttu ^b   Sillanpää, Atte J ^c   Vaara, Juha ^b  

^a UNIVERSITY OF OULU   (Finland)

^b UNIVERSITY OF HELSINKI   (Finland)

^c CSC Scientific Computing Ltd   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PARAMETER ESTIMATION; TENSORS;

LIQUID-STATE DISTRIBUTIONS; QUADRUPOLE COUPLINGS; THERMAL AVERAGING;

NUCLEAR MAGNETIC RESONANCE;

EID: 33847155132     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp065507w     Document Type: Article

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