Effects of quantum nuclear delocalisation on NMR parameters from path integral molecular dynamics

Chemistry - A European Journal

Volumn 20, Issue 8, 2014, Pages 2201-2207

  Dračínský, Martin ^a,b   Hodgkinson, Paul ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

density functional calculations; isotope effects; NMR spectroscopy; nuclear delocalisation; path integral molecular dynamics

Indexed keywords

DELOCALISATION; ISOLATED MOLECULES; ISOTOPE EFFECT; ISOTOPE SUBSTITUTION; NMR CHEMICAL SHIFTS; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL MOLECULAR DYNAMICS; SYSTEMATIC DEVIATION;

CARRIER MOBILITY; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; FUNCTIONAL GROUPS; ISOTOPES; MOLECULAR CRYSTALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DISTRIBUTIONS; QUANTUM ELECTRONICS; SHIELDING;

MOLECULAR DYNAMICS;

EID: 84893864463     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201303496     Document Type: Article

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