Prediction of gas-phase13C nuclear magnetic shielding constants using ONIOM and optimally selected basis functions
Author:
Publisher
Wiley
Subject
Spectroscopy
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/cmr.a.20127/fullpdf
Reference34 articles.
1. Nuclear magnetic moments from spectra-experimental gas phase studies and nuclear shielding calculations;Jackowski;Conc Magn Reson,2007
2. Calculations of gas phase 1H NMR Chemical shifts of alcohols: an approach to optimize basis functions using factorial design;Tafazzoli;Conc Magn Reson,2008
3. Theoretical study of intramolecular, CH-X (X=N, O, Cl), hydrogen bonds in thiazole derivatives;Castro;J Chem Theory Comput,2007
4. All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry;Alexandrova;Coord Chem Rev,2006
5. 17O NMR chemical shifts of polyoxides in gas phase and in solution;Wu;J Phys Chem A,2003
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