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Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method

✍ Scribed by Christian Ochsenfeld; Jörg Kussmann; Felix Koziol

Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 207 KB
Volume: 43
Category: Article
ISSN: 0044-8249
DOI: 10.1002/anie.200460336

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Ab Initio NMR Spectra for Molecular Syst

Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method

✍ Christian Ochsenfeld; Jörg Kussmann; Felix Koziol 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB

Titelbild: Ab Initio NMR Spectra for Mol

Titelbild: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method (Angew. Chem. 34/2004)

✍ Christian Ochsenfeld; Jörg Kussmann; Felix Koziol 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 23 KB

Cover Picture: Ab Initio NMR Spectra for

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)

✍ Christian Ochsenfeld; Jörg Kussmann; Felix Koziol 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 23 KB

**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.