Ab initio NMR spectra for molecular systems with a thousand and more atoms: A linear-scaling method

Angewandte Chemie - International Edition

Volumn 43, Issue 34, 2004, Pages 4485-4489

  Ochsenfeld, Christian ^a   Kussmann, Jörg ^a   Koziol, Felix ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

Ab initio calculations; Molecular recognition; NMR spectroscopy; Quantum chemistry

Indexed keywords

COMPUTATIONAL METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

MOLECULAR SYSTEMS; SCALING;

MOLECULAR DYNAMICS;

AB INITIO CALCULATION; ARTICLE; ATOMIC PARTICLE; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; REDUCTION; SCALE UP;

EID: 4544336200     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200460336     Document Type: Article

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