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Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions
- 1.0396144 - ÚOCHB 2014 RIV US eng J - Journal Article
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. Roč. 9, č. 8 (2013), s. 3806-3815. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA13-24880S
Institutional support: RVO:61388963
Keywords : ab initio molecular dynamics * NMR spectroscopy * DFT calculations * hydration
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0224058
Number of the records: 1