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

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SYSNO	0396144
Title	Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions
Author(s)	Dračínský, Martin (UOCHB-X) [910/91]_{RID, ORCID} Möller, H. M. (DE) Exner, T. E. (DE)
Source Title	Journal of Chemical Theory and Computation . Roč. 9, č. 8 (2013), s. 3806-3815. - : American Chemical Society
Document Type	Článek v odborném periodiku
Grant	GA13-24880S GA ČR - Czech Science Foundation (CSF)
Institutional support	UOCHB-X - RVO:61388963
Language	eng
Country	US
Keywords	ab initio molecular dynamics * NMR spectroscopy * DFT calculations * hydration
Permanent Link	http://hdl.handle.net/11104/0224058

Number of the records: 1