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

DRAČÍNSKÝ, Martin, 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. Dostupné z: doi: 10.1021/ct400282h