Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

We present theory and implementation of calculation of spin-spin coupling constants within combined quantum mechanics/molecular mechanics methods. Special attention is given to the role of explicit solvent polarization as well as the molecular consequences due to hydrogen bonding. The model is gener...

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Veröffentlicht in:	The Journal of chemical physics 2009-04, Vol.130 (13), p.134508-134508-12
Hauptverfasser:	Møgelhøj, Andreas, Aidas, Kestutis, Mikkelsen, Kurt V., Sauer, Stephan P. A., Kongsted, Jacob
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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