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Cover Picture: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear‐Scaling Method (Angew. Chem. Int. Ed. 34/2004)
Author(s) -
Ochsenfeld Christian,
Kussmann Jörg,
Koziol Felix
Publication year - 2004
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200490114
Subject(s) - cover (algebra) , ab initio , spectral line , nmr spectra database , ab initio quantum chemistry methods , scaling , computational chemistry , chemistry , molecular physics , molecule , physics , crystallography , quantum mechanics , mathematics , geometry , engineering , mechanical engineering
A missing link between theory and experiment for the difficult puzzle of assigning NMR spectra for molecules with more than a thousand atoms is provided by the calculation of ab initio NMR spectra, as symbolized in the cover picture. In their Communication on page 4485 ff., C. Ochsenfeld et al. describe how an approximate solution of the Schrödinger equation becomes possible by reducing the computational effort from cubic to linear.