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Items: 1 to 20 of 141

1.

Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8.

Konstantinov IA, Broadbelt LJ.

J Phys Chem A. 2011 Nov 10;115(44):12364-72. doi: 10.1021/jp2060975. Epub 2011 Oct 18.

PMID:
21966955
2.

A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride).

d'Antuono P, Botek E, Champagne B, Wieme J, Reyniers MF, Marin GB, Adriaensens PJ, Gelan JM.

J Phys Chem B. 2008 Nov 27;112(47):14804-18. doi: 10.1021/jp805676q.

PMID:
18975894
3.

Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes.

d'Antuono P, Botek E, Champagne B, Spassova M, Denkova P.

J Chem Phys. 2006 Oct 14;125(14):144309.

PMID:
17042592
4.

Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.

He X, Wang B, Merz KM Jr.

J Phys Chem B. 2009 Jul 30;113(30):10380-8. doi: 10.1021/jp901992p.

PMID:
19575540
5.

Computational studies of 13C NMR chemical shifts of saccharides.

Taubert S, Konschin H, Sundholm D.

Phys Chem Chem Phys. 2005 Jul 7;7(13):2561-9. Epub 2005 Jun 9.

PMID:
16189565
6.

How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level.

Pankratyev EY, Tulyabaev AR, Khalilov LM.

J Comput Chem. 2011 Jul 15;32(9):1993-7. doi: 10.1002/jcc.21786. Epub 2011 Apr 5.

PMID:
21469162
8.

Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets.

Jain R, Bally T, Rablen PR.

J Org Chem. 2009 Jun 5;74(11):4017-23. doi: 10.1021/jo900482q.

PMID:
19435298
9.

Quantum-chemical simulation of 1H NMR spectra. 2. Comparison of DFT-based procedures for computing proton-proton coupling constants in organic molecules.

Bally T, Rablen PR.

J Org Chem. 2011 Jun 17;76(12):4818-30. doi: 10.1021/jo200513q. Epub 2011 May 16.

PMID:
21574622
10.

DFT-GIAO 1H and 13C NMR prediction of chemical shifts for the configurational assignment of 6beta-hydroxyhyoscyamine diastereoisomers.

Muñoz MA, Joseph-Nathan P.

Magn Reson Chem. 2009 Jul;47(7):578-84. doi: 10.1002/mrc.2432.

PMID:
19373852
11.

Towards the versatile DFT and MP2 computational schemes for 31P NMR chemical shifts taking into account relativistic corrections.

Fedorov SV, Rusakov YY, Krivdin LB.

Magn Reson Chem. 2014 Nov;52(11):699-710. doi: 10.1002/mrc.4122. Epub 2014 Aug 22.

PMID:
25155415
12.

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.

Arcisauskaite V, Melo JI, Hemmingsen L, Sauer SP.

J Chem Phys. 2011 Jul 28;135(4):044306. doi: 10.1063/1.3608153.

PMID:
21806118
13.

Oxoperoxo vanadium(V) complexes of L-lactic acid: density functional theory study of structure and NMR chemical shifts.

Justino LL, Ramos ML, Nogueira F, Sobral AJ, Geraldes CF, Kaupp M, Burrows HD, Fiolhais C, Gil VM.

Inorg Chem. 2008 Aug 18;47(16):7317-26. doi: 10.1021/ic800405x. Epub 2008 Jul 16.

PMID:
18627141
14.

AM1 parameters for the prediction of 1H and 13C NMR chemical shifts in proteins.

Williams DE, Peters MB, Wang B, Roitberg AE, Merz KM Jr.

J Phys Chem A. 2009 Oct 29;113(43):11550-9. doi: 10.1021/jp9028722.

PMID:
19799435
15.

Solvent effects in the GIAO-DFT calculations of the 15N NMR chemical shifts of azoles and azines.

Semenov VA, Samultsev DO, Krivdin LB.

Magn Reson Chem. 2014 Nov;52(11):686-93. doi: 10.1002/mrc.4119. Epub 2014 Aug 7.

PMID:
25102971
16.

DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds.

Fukaya H, Ono T.

J Comput Chem. 2004 Jan 15;25(1):51-60.

PMID:
14634993
17.

Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid.

da Silva G, Kennedy EM, Dlugogorski BZ.

J Phys Chem A. 2006 Oct 5;110(39):11371-6.

PMID:
17004748
18.

DFT calculations of 1H and 13C NMR chemical shifts in transition metal hydrides.

del Rosal I, Maron L, Poteau R, Jolibois F.

Dalton Trans. 2008 Aug 14;(30):3959-70. doi: 10.1039/b802190b. Epub 2008 May 7.

PMID:
18648699
19.

Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers.

Watts HD, Mohamed MN, Kubicki JD.

J Phys Chem B. 2011 Mar 10;115(9):1958-70. doi: 10.1021/jp110330q. Epub 2011 Feb 14.

PMID:
21319787
20.

Molecular recognition in molecular tweezers systems: quantum-chemical calculation of NMR chemical shifts.

Zienau J, Kussmann J, Koziol F, Ochsenfeld C.

Phys Chem Chem Phys. 2007 Aug 28;9(32):4552-62. Epub 2007 Jul 10.

PMID:
17690781
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