Quantum-chemical simulation of solid-state NMR spectra: The example of a molecular tweezer host-guest complex

Molecular Physics

Volumn 108, Issue 3-4, 2010, Pages 333-342

  Zienau, Jan ^a   Kussmann, Jörg ^a   Ochsenfeld, Christian ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

Linear scaling; Molecular recognition; Molecular tweezer; NMR; Quantum chemistry

Indexed keywords

BASIS FUNCTIONS; DYNAMIC ROTATION; ERROR BARS; HARTREE-FOCK; HOST GUEST COMPLEXES; HOST-GUEST SYSTEM; LINEAR SCALING; METHODOLOGICAL ASPECTS; MOLECULAR TWEEZER; MOLECULAR TWEEZERS; PROTON NMR; QUANTUM-CHEMICAL SIMULATIONS; SOLID STATE NMR;

DENSITY FUNCTIONAL THEORY; MOLECULAR BIOLOGY; MOLECULAR RECOGNITION; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTONS; QUANTUM CHEMISTRY;

QUANTUM THEORY;

EID: 77951108913     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903476647     Document Type: Article

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