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