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http://dx.doi.org/doi:10.1002/(SICI)1096-987X(19970115)18:1<126::AID-JCC12>3.0.CO;2-K
2. Bühl, M., Kaupp, M., Malkina, O. L. and Malkin, V. G. (1999), The DFT route to NMR chemical shifts. Journal of Computational Chemistry, 20: 91–105.
- DOI:
http://dx.doi.org/doi:10.1002/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C
3. Wang, B., Fleischer, U., Hinton, J. F. and Pulay, P. (2001), Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. Journal of Computational Chemistry, 22: 1887–1895.
- DOI:
http://dx.doi.org/doi:10.1002/jcc.1139
4. Wang, B., Hinton, J. F. and Pulay, P. (2002), Accurate prediction of proton chemical shifts. II. Peptide analogues. Journal of Computational Chemistry, 23: 492–497.
- DOI:
http://dx.doi.org/doi:10.1002/jcc.10044
5. Wiberg, K. B. (1999), Comparison of density functional theory models' ability to reproduce experimental 13C-NMR shielding values. Journal of Computational Chemistry, 20: 1299–1303.
- DOI:
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1299::AID-JCC10>3.0.CO;2-F
6. Wu, A., Zhang, Y., Xu, X. and Yan, Y. (2007), Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models. Journal of Computational Chemistry, 28: 2431–2442.
- DOI:
http://dx.doi.org/10.1002/jcc.20641
7. Pankratyev, E. Y., Tulyabaev, A. R. and Khalilov, L. M. (2011), How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level. Journal of Computational Chemistry, 32: 1993–1997.
- DOI:
http://dx.doi.org/10.1002/jcc.21786
8. Klein, R. A. (2002), Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water. Journal of Computational Chemistry, 23: 585–599.
- DOI:
http://dx.doi.org/10.1002/jcc.10053
9. Mobli, M. and Abraham, R. J. (2005), Quantum vs. classical models of the nitro group for proton chemical shift calculations and conformational analysis. Journal of Computational Chemistry, 26: 389–398.
- DOI:
http://dx.doi.org/10.1002/jcc.20177
