Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

Journal of Chemical Physics

Volumn 126, Issue 3, 2007, Pages

  Kongsted, Jacob ^a   Nielsen, Christian B ^b,d   Mikkelsen, Kurt V ^b   Christiansen, Ove ^a   Ruud, Kenneth ^c  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c UNIVERSITY OF TROMSØ   (Norway)

^d EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

MATHEMATICAL TECHNIQUES; MOLECULAR DYNAMICS; PHASE TRANSITIONS; POLARIZATION; WAVE EQUATIONS;

ELECTRON CORRELATION; LIQUID WATER; MOLECULAR MECHANICS MODELS; NUCLEAR MAGNETIC SHIELDING;

QUANTUM THEORY;

HYDROGEN; OXYGEN; SOLVENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; MAGNETISM; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHYSICAL CHEMISTRY; QUANTUM THEORY; STATISTICAL MODEL; THEORETICAL MODEL;

CHEMISTRY, PHYSICAL; HYDROGEN; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MAGNETICS; MODELS, MOLECULAR; MODELS, STATISTICAL; MODELS, THEORETICAL; OXYGEN; OXYGEN ISOTOPES; QUANTUM THEORY; SOLVENTS; WATER;

EID: 33846409804     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2424713     Document Type: Article

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