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

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

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DRAČÍNSKÝ, Martin, Heiko M. MÖLLER, Thomas E. EXNER, 2013. Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions. In: Journal of Chemical Theory and Computation. 9(8), pp. 3806-3815. ISSN 1549-9618. eISSN 1549-9626. Available under: doi: 10.1021/ct400282h

@article{Dracinsky2013Confo-28357, title={Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions}, year={2013}, doi={10.1021/ct400282h}, number={8}, volume={9}, issn={1549-9618}, journal={Journal of Chemical Theory and Computation}, pages={3806--3815}, author={Dračínský, Martin and Möller, Heiko M. and Exner, Thomas E.} }

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