Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions

Author:

Dracinsky, Martin; Moeller, Heiko M.; Exner, Thomas E.

Tübinger Autor(en):

Published in:

Journal of Chemical Theory and Computation (2013), Bd. 9, H. 8, S. 3806-3815

Verlagsangabe:

Amer Chemical Soc

Language:

English

Full text:

ISSN:

1549-9618

DDC Classifikation:

540 - Chemistry and allied sciences
530 - Physics

Dokumentart:

Article

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