Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations

ChemPhysChem

Volumn 7, Issue 1, 2006, Pages 164-175

  Sebastiani, Daniel ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

Carbon; Density functional calculations; Nanotubes; NMR spectroscopy; Nucleus independent chemical shifts

Indexed keywords

CALCULATIONS; CARBON; CARBON NANOTUBES; CHEMICAL SHIFT; FOURIER TRANSFORMS; HYDROGEN BONDS; INVERSE PROBLEMS; ISOMERS; NANOTUBES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PERTURBATION TECHNIQUES;

CRYSTALLINE GRAPHITE; FOURIER TRANSFORMATIONS; INDUCED MAGNETIC FIELDS; ISOLATED MOLECULES; NUCLEUS INDEPENDENT CHEMICAL SHIFTS; NUCLEUS-INDEPENDENT CHEMICAL SHIFT MAPS; PLANE WAVE APPROACH; SUPERCELL TECHNIQUE;

DENSITY FUNCTIONAL THEORY;

EID: 31144463993     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200500438     Document Type: Article

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