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)

✍ Scribed by Christian Ochsenfeld; Jörg Kussmann; Felix Koziol

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 23 KB
• Volume: 43
• Category: Article
• ISSN: 0044-8249
• DOI: 10.1002/anie.200490114

✦ Synopsis

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.