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  Ab-initio calculations of NMR parameters in condensed phases

Sebastiani, D. (2003). Ab-initio calculations of NMR parameters in condensed phases. Modern Physics Letters B, 17(25), 1301-1319.

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 Urheber:
Sebastiani, Daniel1, Autor           
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 Zusammenfassung: We review the development of electronic structure methods for the calculation of nuclear magnetic resonance (NMR) properties in condensed matter over the last years. The key element is the extension of well-established approaches for the calculation of magnetic linear response to extended systems which are described under periodic boundary conditions. So far, two implementations have emerged which enable the calculation of NMR parameters within density functional theory in a pseudopotential plane wave scheme. We present the theoretical basis of the methods, further recent developments and a variety of selected applications. These applications are accompanied by comparisons with solid-state NMR experiments, exhibiting the strong impact of the symbiotic combination of high-level ab-initio calculations with experimental research.

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Sprache(n): eng - English
 Datum: 2003
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: eDoc: 60322
Anderer: P-03-89
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Titel: Modern Physics Letters B
  Alternativer Titel : Mod. Phys. Lett. B
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 17 (25) Artikelnummer: - Start- / Endseite: 1301 - 1319 Identifikator: -