Journal
MAGNETIC RESONANCE IN CHEMISTRY
Volume 42, Issue -, Pages S57-S67Publisher
WILEY
DOI: 10.1002/mrc.1447
Keywords
NMR; chemical shifts; solution; density functional theory
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The conceptual and numerical problems involved in the computation of reliable NMR chemical shifts for molecules in condensed phases are analyzed with reference to a number of case studies ranging from aromatic compounds in low-polarity solvents to carbonyl and amidic models in aqueous solution and to large polypeptides. The results show that an integrated tool including the most recent density functionals, mixed discrete-continuum solvent models, hybrid QM/MM approaches and, when needed, averaging from molecular dynamics simulations are becoming an invaluable complement to experimental results. Copyright (C) 2004 John Wiley Sons, Ltd.
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