Nuclear magnetic shielding and quadrupole coupling tensors in liquid water: A combined molecular dynamics simulation and quantum chemical study

Journal of the American Chemical Society

Volumn 126, Issue 35, 2004, Pages 11093-11102

  Pennanen, Teemu S ^a,b   Vaara, Juha ^b   Lantto, Perttu ^a   Sillanpää, Atte J ^a   Laasonen, Kari ^a   Jokisaari, Jukka ^a  

^a UNIVERSITY OF OULU   (Finland)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON CORRELATION EFFECTS; LIQUID AND GASEOUS STATES; SINGLE MOLECULES;

HYDROGEN; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; OXYGEN; TENSORS; TRAJECTORIES;

MAGNETIC SHIELDING;

DEUTERIUM; HYDROGEN; OXYGEN 17; WATER;

ANALYTICAL ERROR; ANISOTROPY; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRON; GAS; LIQUID; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; QUANTUM MECHANICS; SOLVATION;

EID: 4444291518     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja048049i     Document Type: Article

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